Gaussian 09 GINC-KIMIK2024 CBGUSER 000249538 EM64L-G09RevD.01 3-Feb-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 218.1439999999999 0 1 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28953.inp" -scrdir="/scratch/" chk=000249538.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249538 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 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 14 15 7 14 5 6 7 8 18 19 9 20 21 10 12 22 23 13 24 25 11 26 27 14 28 29 30 31 32 33 34 35 16 17 36 37 38 39 40 41 42 1.3692 1.4822 1.224 1.2114 1.4825 1.4892 1.3977 1.54 1.1129 1.1137 1.5384 1.1184 1.1102 1.5177 1.5242 1.109 1.108 1.5251 1.1096 1.1064 1.5271 1.115 1.1113 1.5018 1.1125 1.1191 1.0971 1.0963 1.0967 1.0965 1.0956 1.0972 1.5187 1.5191 1.1128 1.0973 1.0955 1.0998 1.0988 1.0954 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 2 2 4 5 5 5 12 12 22 6 6 6 13 13 24 7 7 7 11 11 26 10 10 10 14 14 28 8 8 8 30 30 31 9 9 9 33 33 34 1 1 3 1 1 1 16 16 17 15 15 15 37 37 38 15 15 15 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 6 7 7 8 18 19 18 19 19 9 20 21 20 21 21 4 10 10 12 22 23 22 23 23 13 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 11 11 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.4815 117.177 123.7975 119.0001 111.3959 109.9741 109.1055 110.5233 109.9702 105.7065 111.0854 108.5999 109.2811 109.7003 110.988 107.0734 119.7612 122.8164 117.4219 111.0573 110.0572 109.8835 110.0521 110.2013 105.443 110.8941 109.3808 110.5253 110.0004 110.138 105.7753 110.444 110.1073 110.7209 109.8117 110.2711 105.3709 111.0493 111.2348 110.4004 110.9003 109.5727 103.4294 111.025 111.9191 111.9103 107.1311 107.1034 107.4849 111.0115 111.9886 111.5846 107.3789 107.0869 107.5436 122.1191 108.8951 128.9859 107.8311 102.4347 107.0815 114.2308 111.8571 112.5982 111.6451 111.6288 110.9282 107.6628 107.2058 107.5522 111.3801 111.3638 111.2761 107.851 106.5867 108.1756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 4 4 4 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 10 10 28 28 29 29 1 1 1 17 17 17 36 36 36 1 1 1 16 16 16 36 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 11 16 17 36 8 18 19 8 18 19 9 20 21 9 20 21 2 10 2 10 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 11 26 27 11 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 28 29 14 28 29 14 28 29 1 3 1 3 1 3 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -2.1499 177.8436 -79.3489 159.8269 41.1798 96.3779 -140.7309 -25.2173 -81.7641 41.1272 156.6407 82.0632 -157.209 -40.7273 -99.7021 21.0256 137.5073 178.9859 -1.2659 0.8757 -179.376 179.7948 57.6743 -58.0149 57.2187 -64.9018 179.409 -59.1139 178.7656 63.0764 -178.1654 60.3424 -55.7254 61.7582 -59.7341 -175.8018 -56.365 -177.8572 66.075 -4.0828 117.3608 -126.5175 176.1772 -62.3792 53.7426 179.9638 60.306 -60.4193 -57.9128 -177.5706 61.7041 57.9583 -61.6996 177.5751 -179.3395 60.6499 -59.97 -58.2119 -178.2225 61.1576 57.9956 -62.0149 177.3651 163.9589 -72.0105 42.2163 42.3403 166.3709 -79.4022 -73.3432 50.6874 164.9142 162.828 -17.179 38.6073 -141.3998 -74.9473 105.0456 -51.7922 -172.3565 67.7119 61.3375 -59.2269 -179.1584 -169.2749 70.1607 -49.7709 58.1948 178.6341 -60.5844 -58.1071 62.3322 -176.8863 172.8767 -66.684 54.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9815 LenP2D= 30504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.66D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00227 0.00241 0.00263 0.00425 0.00437 0.00448 0.00505 0.00521 0.00560 0.00597 0.00638 0.00823 0.01700 0.02143 0.03540 0.03585 0.03617 0.03857 0.04042 0.04081 0.04170 0.04397 0.04624 0.04832 0.04852 0.05131 0.05305 0.05348 0.05440 0.05515 0.05524 0.05541 0.05548 0.05563 0.05632 0.05660 0.05763 0.05788 0.07730 0.08157 0.08207 0.09171 0.09376 0.09430 0.09576 0.11980 0.12085 0.12702 0.12773 0.13018 0.13062 0.15681 0.15912 0.15994 0.15999 0.16000 0.16000 0.16002 0.16002 0.16015 0.16025 0.16058 0.16097 0.16672 0.19179 0.21749 0.21891 0.21911 0.22057 0.22133 0.22945 0.24215 0.24898 0.25017 0.25516 0.26069 0.27557 0.28616 0.28779 0.29660 0.29768 0.29958 0.30374 0.30777 0.31169 0.31615 0.31661 0.32050 0.32157 0.32240 0.32281 0.32313 0.32402 0.32507 0.32596 0.32638 0.32780 0.32871 0.33001 0.33059 0.33597 0.33746 0.33843 0.33961 0.33989 0.34006 0.34033 0.34059 0.34079 0.34149 0.34194 0.34205 0.34808 0.35914 0.37669 0.46106 0.51828 0.78286 0.96942 RFO step: Lambda=-1.38112776D-08. 1 2 0.00058373 0.00000026 0.00000014 0.00000005 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.63608 2.85492 2.41087 2.37431 2.79480 2.80282 2.62438 2.92701 2.08664 2.09372 2.92293 2.08631 2.09312 2.90658 2.91694 2.09264 2.09297 2.91628 2.08913 2.09540 2.90642 2.09530 2.08860 2.86671 2.08448 2.09482 2.08724 2.09096 2.09057 2.08774 2.09188 2.09005 2.90148 2.89112 2.09041 2.08720 2.08932 2.08399 2.08664 2.08839 2.08515 2.04400 2.04909 2.16980 2.06350 1.98518 1.91716 1.88263 1.91618 1.90315 1.85464 1.96902 1.88177 1.89023 1.90619 1.92266 1.89210 2.11498 2.11817 2.04991 1.95216 1.90694 1.90510 1.92075 1.91937 1.85700 1.95044 1.88931 1.91365 1.92218 1.91682 1.86950 1.93830 1.90986 1.93784 1.89243 1.92802 1.85492 1.95866 1.95908 1.89173 1.91036 1.90046 1.83882 1.93928 1.94127 1.94155 1.87973 1.87976 1.87941 1.93950 1.94395 1.93642 1.88050 1.87963 1.88112 2.15259 1.93035 2.20011 1.89959 1.83584 1.86536 1.99065 1.91906 1.94685 1.92874 1.91862 1.93407 1.89093 1.90307 1.88738 1.93103 1.91848 1.93549 1.89236 1.89188 1.89355 -0.04686 3.07790 -1.42253 2.72075 0.64929 1.52323 -2.60444 -0.59008 -1.66218 0.49334 2.50770 1.54716 -2.62971 -0.58575 -1.55336 0.55296 2.59691 -3.09728 0.02730 0.00015 3.12474 -3.09421 1.05793 -0.96618 1.03293 -1.09812 -3.12223 -0.99241 -3.12346 1.13562 -3.11346 1.05000 -0.98389 1.07741 -1.04231 -3.07620 -0.99887 -3.11860 1.13070 -0.23101 1.85758 -2.38352 2.92762 -1.26698 0.77511 3.13981 1.04587 -1.04920 -1.02026 -3.11420 1.07391 1.01999 -1.07396 3.11416 -3.13591 1.05040 -1.04518 -1.03530 -3.13217 1.05543 1.01952 -1.07735 3.11026 2.73027 -1.39273 0.63087 0.63132 2.79150 -1.46808 -1.39479 0.76539 2.78900 2.78624 -0.37275 0.59909 -2.55990 -1.40262 1.72157 -1.02405 -3.11038 1.08750 1.01957 -1.06677 3.13111 -3.06184 1.13500 -0.95030 1.07189 -3.12182 -1.02804 -1.00821 1.08126 -3.10814 3.08784 -1.10588 0.98791 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00057 0.00073 0.00076 0.00070 0.00066 0.00069 0.00063 2.63598 2.85493 2.41093 2.37429 2.79483 2.80280 2.62433 2.92702 2.08664 2.09372 2.92296 2.08630 2.09311 2.90655 2.91696 2.09263 2.09296 2.91631 2.08913 2.09539 2.90644 2.09529 2.08864 2.86669 2.08447 2.09482 2.08725 2.09095 2.09056 2.08774 2.09187 2.09004 2.90146 2.89108 2.09040 2.08718 2.08931 2.08402 2.08663 2.08840 2.08515 2.04403 2.04901 2.16984 2.06354 1.98521 1.91712 1.88265 1.91613 1.90322 1.85463 1.96900 1.88176 1.89023 1.90618 1.92266 1.89215 2.11498 2.11813 2.04995 1.95218 1.90685 1.90519 1.92076 1.91933 1.85700 1.95044 1.88935 1.91364 1.92218 1.91683 1.86947 1.93833 1.90997 1.93779 1.89242 1.92796 1.85490 1.95863 1.95907 1.89167 1.91047 1.90049 1.83877 1.93929 1.94125 1.94158 1.87972 1.87974 1.87942 1.93950 1.94394 1.93641 1.88050 1.87963 1.88114 2.15261 1.93039 2.20004 1.89938 1.83594 1.86535 1.99075 1.91903 1.94688 1.92878 1.91868 1.93404 1.89096 1.90302 1.88733 1.93112 1.91850 1.93549 1.89233 1.89186 1.89349 -0.04667 3.07804 -1.42242 2.72079 0.64925 1.52296 -2.60479 -0.59046 -1.66218 0.49325 2.50758 1.54737 -2.62953 -0.58552 -1.55340 0.55289 2.59689 -3.09738 0.02721 0.00033 3.12492 -3.09423 1.05794 -0.96617 1.03298 -1.09804 -3.12214 -0.99234 -3.12336 1.13572 -3.11335 1.05009 -0.98378 1.07756 -1.04219 -3.07605 -0.99878 -3.11853 1.13079 -0.23023 1.85844 -2.38264 2.92839 -1.26612 0.77599 3.13981 1.04588 -1.04920 -1.02035 -3.11428 1.07382 1.01988 -1.07405 3.11405 -3.13581 1.05050 -1.04508 -1.03515 -3.13202 1.05557 1.01964 -1.07723 3.11036 2.73025 -1.39264 0.63086 0.63114 2.79144 -1.46824 -1.39491 0.76539 2.78890 2.78519 -0.37386 0.59799 -2.56105 -1.40374 1.72040 -1.02434 -3.11079 1.08714 1.01932 -1.06713 3.13080 -3.06200 1.13474 -0.95052 1.07249 -3.12120 -1.02747 -1.00748 1.08202 -3.10744 3.08850 -1.10519 0.98854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003191 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.105107e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 14 15 7 14 5 6 7 8 18 19 9 20 21 10 12 22 23 13 24 25 11 26 27 14 28 29 30 31 32 33 34 35 16 17 36 37 38 39 40 41 42 1.395 1.5108 1.2758 1.2564 1.4789 1.4832 1.3888 1.5489 1.1042 1.1079 1.5467 1.104 1.1076 1.5381 1.5436 1.1074 1.1075 1.5432 1.1055 1.1088 1.538 1.1088 1.1052 1.517 1.1031 1.1085 1.1045 1.1065 1.1063 1.1048 1.107 1.106 1.5354 1.5299 1.1062 1.1045 1.1056 1.1028 1.1042 1.1051 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 2 2 4 5 5 5 12 12 22 6 6 6 13 13 24 7 7 7 11 11 26 10 10 10 14 14 28 8 8 8 30 30 31 9 9 9 33 33 34 1 1 3 1 1 1 16 16 17 15 15 15 37 37 38 15 15 15 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 6 7 7 8 18 19 18 19 19 9 20 21 20 21 21 4 10 10 12 22 23 22 23 23 13 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 11 11 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.1126 117.404 124.3204 118.2298 113.7422 109.8454 107.8669 109.7893 109.0427 106.2633 112.8168 107.8175 108.3024 109.2167 110.16 108.4094 121.1794 121.3621 117.4511 111.8505 109.2597 109.1543 110.0506 109.9718 106.3985 111.7521 108.2493 109.6438 110.1326 109.8259 107.1146 111.0564 109.4267 111.0299 108.4283 110.4677 106.2789 112.2228 112.2468 108.388 109.4553 108.8882 105.3565 111.1124 111.2263 111.2428 107.7007 107.7021 107.6823 111.125 111.3804 110.9487 107.7445 107.6949 107.7804 123.3344 110.601 126.0568 108.8386 105.1857 106.877 114.0557 109.9541 111.546 110.5085 109.9287 110.8143 108.3423 109.0378 108.1391 110.6401 109.9206 110.8957 108.4243 108.3966 108.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 4 4 4 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 10 10 28 28 29 29 1 1 1 17 17 17 36 36 36 1 1 1 16 16 16 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 11 16 17 36 8 18 19 8 18 19 9 20 21 9 20 21 2 10 2 10 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 11 26 27 11 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 28 29 14 28 29 14 28 29 1 3 1 3 1 3 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -2.6849 176.3505 -81.5049 155.8875 37.2015 87.2747 -149.2233 -33.8088 -95.236 28.266 143.6805 88.6457 -150.6711 -33.5613 -89.0009 31.6823 148.7921 -177.4613 1.5644 0.0088 179.0346 -177.2852 60.6149 -55.3578 59.1823 -62.9176 -178.8903 -56.8611 -178.961 65.0663 -178.3882 60.1606 -56.3725 61.7312 -59.72 -176.2531 -57.2313 -178.6825 64.7844 -13.2361 106.4314 -136.5656 167.74 -72.5925 44.4106 179.898 59.9237 -60.1149 -58.4565 -178.4308 61.5306 58.4411 -61.5332 178.4281 -179.6745 60.1837 -59.8844 -59.3185 -179.4603 60.4716 58.4144 -61.7273 178.2046 156.433 -79.7976 36.1464 36.1717 159.9411 -84.1149 -79.9156 43.8538 159.7978 159.6397 -21.3572 34.3256 -146.6713 -80.3642 98.6389 -58.6735 -178.2119 62.3091 58.4171 -61.1213 179.3997 -175.4307 65.0309 -54.4482 61.4148 -178.8673 -58.9023 -57.7662 61.9517 -178.0833 176.9199 -63.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975658 0.000000 2.259669 4.921381 0.000000 6.095171 2.269464 5.252696 0.000000 6.543510 3.643229 5.287660 1.482454 0.000000 7.321588 2.737908 6.656077 1.489206 2.536154 0.000000 4.836517 1.224041 4.312551 1.397737 2.540977 2.487909 0.000000 6.736960 4.365875 5.653012 2.497028 1.540040 3.414071 3.300078 0.000000 8.079844 3.551152 7.220229 2.496582 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85928 0.94800 0.89637 0.98631 1.23118 1.22151 0.13589 0.43245 0.41749 1.13241 0.85930 0.96536 0.84657 1.31526 1.06317 1.04240 0.44600 0.22325 0.36537 1.13243 0.85925 0.97124 0.83428 1.31237 1.04631 1.05857 0.44270 0.29862 0.27263 1.15922 0.83104 0.81787 0.71766 0.94934 0.96668 1.15435 0.05073 0.10376 0.39841 1.17434 0.81422 0.73329 0.64676 0.95112 0.77855 0.89795 0.18530 0.03634 0.13854 1.17434 0.81422 0.73329 0.63990 0.81064 0.90568 0.90758 0.07806 0.15945 0.13780 1.17448 0.81411 0.78844 0.21725 0.88698 0.86654 0.75725 0.04778 0.05837 0.15572 1.17429 0.81426 0.72750 0.59299 0.92238 0.86035 0.87907 0.20309 0.04633 0.13300 1.17429 0.81428 0.72787 0.59001 0.88574 0.90226 0.87416 0.10261 0.14880 0.12556 1.17420 0.81415 0.72052 0.65858 0.86092 0.90578 0.93171 0.09243 0.14172 0.21036 1.17420 0.81415 0.72072 0.67161 0.85146 0.91992 0.92789 0.07232 0.17287 0.21593 1.17421 0.81437 0.72536 0.67465 0.92375 0.87949 0.92063 0.22251 0.13712 0.21697 1.17422 0.81437 0.72553 0.67470 0.88745 0.91176 0.92316 0.15509 0.20302 0.22492 1.17456 0.81391 0.80485 0.22518 0.87483 0.79167 0.80885 0.02704 0.12160 0.11367 1.17448 0.81409 0.75250 0.52045 0.70464 0.93792 0.89508 0.01159 0.12420 0.02401 1.17420 0.81433 0.72769 0.67656 0.93046 0.91041 0.89436 0.22244 0.19086 0.16772 1.17421 0.81429 0.72780 0.68263 0.90848 0.93263 0.88923 0.18373 0.22851 0.16125 0.51315 0.27052 0.51183 0.27662 0.50235 0.24701 0.51449 0.28832 0.51538 0.27709 0.51304 0.27639 0.51140 0.25839 0.51579 0.29263 0.50265 0.24130 0.50991 0.26005 0.50294 0.24009 0.49531 0.22776 0.51357 0.26056 0.51430 0.27293 0.51375 0.26788 0.51417 0.26301 0.51505 0.27646 0.51351 0.26439 0.51123 0.26178 0.51027 0.26280 0.51199 0.27028 0.51041 0.23422 0.51021 0.26062 0.51242 0.27946 0.51200 0.25609 -0.8169 2.3046 -0.0015 2.4451 -83.9733 -109.4210 -107.3626 -5.9071 2.6792 5.5197 16.2790 -9.1687 -7.1103 -5.9071 2.6792 5.5197 70.4033 1.1006 28.3406 2.2684 -2.4212 4.8513 -0.0237 -4.5461 6.6513 6.0430 -7631.7177 -1639.4755 -500.3816 18.9551 -43.1389 4.1241 -53.6813 6.7159 -64.7783 -1649.8613 -1477.0923 -351.6407 1.8164 7.9246 0.6374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064072 0.000000 2.334690 4.837691 0.000000 6.165873 2.321812 5.277981 0.000000 6.607833 3.695873 5.390064 1.478944 0.000000 7.386011 2.759230 6.630759 1.483191 2.531078 0.000000 4.926963 1.275780 4.298255 1.388761 2.536137 2.465181 0.000000 7.037341 4.569783 6.099763 2.535941 1.548906 3.365112 3.456751 0.000000 8.089547 3.417352 7.087940 2.524191 3.362459 1.546748 3.313003 4.527029 0.000000 3.731429 2.456802 2.901815 2.502760 2.935390 3.869615 1.538098 3.670447 4.653280 0.000000 2.395068 2.791216 2.474592 3.807065 4.443963 4.991284 2.535959 5.027571 5.752411 1.538010 0.000000 7.916139 6.006004 6.739848 3.892583 2.561529 4.687995 4.819593 1.543578 5.628674 4.762892 6.139399 0.000000 9.453270 4.540660 8.583073 3.885583 4.693417 2.557964 4.672099 5.638016 1.543230 6.103196 7.110565 6.699014 0.000000 1.394954 4.197674 1.256431 5.016062 5.376708 6.303828 3.850531 5.963471 6.929126 2.536062 1.517000 6.820586 8.357751 0.000000 1.510761 6.476703 2.790109 7.483823 7.788408 8.754576 6.290557 8.229570 9.368206 4.996119 3.806045 8.941910 10.770658 2.479756 0.000000 2.477470 6.801986 3.285773 8.034204 8.463751 9.208049 6.786857 9.129732 9.601950 5.642927 4.443442 9.900619 10.962329 3.178354 1.535395 0.000000 2.415356 7.421407 4.193064 8.498292 8.820172 9.742157 7.297613 9.059733 10.499007 6.049662 4.769556 9.773437 11.857338 3.681981 1.529916 2.571599 0.000000 6.026426 3.938237 4.543896 2.124929 1.104201 3.405322 2.692327 2.185511 4.017908 2.538870 4.063662 2.800559 5.466184 4.727618 7.074915 7.733545 8.184261 0.000000 7.587138 4.365909 6.204938 2.102448 1.107948 2.606916 3.338621 2.178645 3.038123 3.896859 5.413583 2.771938 4.244272 6.306212 8.726912 9.310931 9.824669 1.769757 0.000000 7.266032 2.384590 6.849524 2.102575 3.390210 1.104026 2.559899 4.022179 2.176103 4.068352 4.904016 5.467103 2.808275 6.333850 8.701824 9.138286 9.589335 4.211843 3.655087 0.000000 8.161065 3.748876 7.387884 2.111517 2.614848 1.107631 3.315687 3.040029 2.190932 4.576898 5.784265 4.237871 2.788237 7.083542 9.530840 10.092869 10.463084 3.667824 2.498268 1.793902 0.000000 6.261463 4.378614 5.594143 2.799100 2.181038 3.823099 3.298557 1.107377 5.124447 3.240655 4.397097 2.186550 6.287877 5.317656 7.468074 8.476789 8.179204 2.533452 3.091564 4.246022 3.676016 0.000000 7.762341 4.735868 7.005297 2.757884 2.179800 3.101537 3.819254 1.107549 4.374213 4.372209 5.650466 2.185667 5.234217 6.748773 9.039615 9.925711 9.810891 3.094225 2.537279 3.656758 2.479742 1.773544 0.000000 7.532143 2.943664 6.569668 2.763061 3.801945 2.164614 3.087411 5.106199 1.105518 4.376765 5.286088 6.265995 2.185901 6.403863 8.771365 8.862663 9.945404 4.231425 3.666011 2.485226 3.088750 5.548492 5.105088 0.000000 8.361682 4.110175 7.074203 2.757118 3.112773 2.185197 3.714710 4.383860 1.108838 4.818567 6.079492 5.231899 2.184451 7.102904 9.550258 9.791558 10.754721 3.651459 2.491875 3.092205 2.557781 5.133427 4.369895 1.781342 0.000000 3.968832 3.087698 2.469383 2.885965 3.046997 4.251592 2.174762 4.047282 4.724730 1.108783 2.161722 4.904145 6.247250 2.599302 5.005248 5.487914 6.246201 2.332211 3.824766 4.642657 4.983155 3.822218 4.870047 4.374481 4.681027 0.000000 4.045301 3.261346 3.268133 2.719725 2.706099 4.157556 2.192575 3.010246 5.148080 1.105240 2.185372 3.978406 6.574463 2.962470 5.248017 6.134840 6.158295 2.298849 3.773810 4.436793 4.627772 2.391086 3.822628 5.081730 5.225117 1.771437 0.000000 2.487027 3.121966 3.280828 4.181245 4.841259 5.282358 2.979067 5.123046 6.257014 2.206085 1.103061 6.286600 7.521949 2.152375 3.980003 4.832318 4.607611 4.614927 5.884609 5.044708 5.972562 4.322491 5.638383 5.889458 6.682969 3.079734 2.464817 0.000000 2.819175 2.347012 3.048281 3.967091 4.883185 4.918136 2.585240 5.650021 5.498198 2.161007 1.108529 6.872176 6.763135 2.149161 4.187520 4.484289 5.176656 4.610547 5.749212 4.692288 5.842810 5.134722 6.154988 4.866339 5.949205 2.644945 3.065138 1.758755 0.000000 8.423085 6.730018 7.442986 4.722103 3.525752 5.438955 5.591590 2.197912 6.506917 5.502187 6.762771 1.104522 7.477975 7.442436 9.440296 10.511578 10.133027 3.815338 3.790079 6.107125 4.876468 2.531758 2.530537 7.186472 6.189118 5.767262 4.605123 6.753281 7.554284 0.000000 8.774091 6.461721 7.439277 4.196019 2.828099 4.748690 5.311498 2.200836 5.464574 5.437262 6.898631 1.106488 6.409017 7.602301 9.795436 10.661545 10.709966 3.166195 2.582587 5.649644 4.181095 3.113090 2.552993 6.210168 4.916549 5.455985 4.796247 7.140900 7.536948 1.785344 0.000000 7.469652 6.203998 6.119034 4.224472 2.829780 5.253012 4.948762 2.200890 6.087122 4.571193 5.909154 1.106283 7.302044 6.357013 8.356485 9.318058 9.227509 2.617121 3.133054 6.051692 4.990763 2.554218 3.112482 6.583343 5.611790 4.538940 3.748291 6.148273 6.724494 1.785194 1.786555 0.000000 10.055622 5.255200 9.062781 4.711987 5.445571 3.522791 5.424312 6.517574 2.197962 6.788326 7.774009 7.480133 1.104785 8.930763 11.308645 11.374565 12.468398 6.101341 4.888313 3.815406 3.808989 7.209642 6.193662 2.537525 2.528777 6.790481 7.340022 8.285775 7.354658 8.317900 7.103466 8.012058 0.000000 10.105506 5.239218 9.206355 4.202141 4.768220 2.829162 5.208035 5.487119 2.202842 6.608201 7.724057 6.420849 1.106975 8.992267 11.442685 11.742584 12.492980 5.657449 4.197506 3.192921 2.605084 6.241355 4.933207 3.113841 2.554938 6.791993 6.918179 8.063633 7.496616 7.111762 6.021668 7.141285 1.786449 0.000000 9.428365 4.383388 8.819859 4.209288 5.247997 2.819784 4.781407 6.088515 2.196655 6.292913 7.115286 7.296271 1.106007 8.447977 10.797557 10.973562 11.801709 6.048886 4.987729 2.618782 3.139973 6.595949 5.606987 2.542840 3.109148 6.581062 6.812972 7.421024 6.666707 8.005197 7.124759 7.933256 1.785102 1.787844 0.000000 2.115757 6.774005 2.447596 7.453528 7.550848 8.812544 6.386373 7.964096 9.413637 4.959678 4.045310 8.503328 10.877884 2.580256 1.106196 2.177236 2.192571 6.733780 8.455395 8.892834 9.529128 7.242598 8.861825 8.882690 9.471890 4.815251 5.076385 4.330351 4.610520 9.001778 9.342611 7.811927 11.405581 11.496209 11.012268 0.000000 2.717629 6.705688 3.975406 8.214719 8.818378 9.275858 6.892220 9.497654 9.666949 5.922435 4.574786 10.402828 10.942518 3.582397 2.183030 1.104498 2.826678 8.192370 9.678533 9.080986 10.202564 8.825974 10.205182 8.875180 9.971646 5.901063 6.505757 4.856022 4.402463 11.007980 11.167356 9.914118 11.355589 11.767002 10.846971 3.095992 0.000000 3.443265 7.891316 4.085324 9.053319 9.403884 10.255524 7.837386 10.053545 10.618571 6.642210 5.499976 10.732935 11.994409 4.158959 2.176478 1.105619 2.839043 8.615951 10.232582 10.219149 11.130132 9.398801 10.890848 9.873911 10.758784 6.415602 7.076187 5.873192 5.582303 11.328645 11.493991 10.081349 12.376009 12.776092 12.033462 2.547951 1.791894 0.000000 2.751336 6.366505 2.770981 7.507789 7.917512 8.664905 6.311994 8.732094 8.919390 5.210087 4.196142 9.483776 10.293031 2.946819 2.185625 1.102801 3.521572 7.147681 8.682157 8.677573 9.578690 8.192443 9.550168 8.148439 9.042741 4.878605 5.807660 4.819234 4.164046 10.185421 10.161033 8.888038 10.633404 11.096307 10.372512 2.491851 1.797419 1.788224 0.000000 2.666559 7.356156 4.773842 8.688791 9.177980 9.827799 7.416136 9.438827 10.586842 6.328612 4.907981 10.288520 11.867786 4.052415 2.179652 2.822249 1.104203 8.637159 10.193793 9.554858 10.587291 8.544152 10.101441 9.988147 10.948138 6.635024 6.537677 4.637383 5.129041 10.648429 11.223941 9.835831 12.483496 12.542030 11.711759 3.107596 2.627966 3.187644 3.828881 0.000000 3.396256 8.448465 4.864586 9.477745 9.731096 10.751043 8.295912 9.981025 11.461100 6.998782 5.773534 10.603317 12.843406 4.565495 2.171194 2.843928 1.105126 9.030096 10.712267 10.636355 11.474646 9.115097 10.776520 10.887323 11.668297 7.092393 7.091501 5.681332 6.171253 10.957174 11.532290 9.985774 13.420581 13.489900 12.817912 2.555023 3.204100 2.664600 3.845271 1.792180 0.000000 2.648504 7.432979 4.379212 8.319150 8.545492 9.592068 7.202207 8.602807 10.481802 5.925478 4.753711 9.256282 11.842586 3.807475 2.182284 3.523694 1.103412 7.949109 9.588003 9.452631 10.218876 7.657831 9.340183 10.032902 10.728549 6.230048 5.844251 4.417986 5.341287 9.512529 10.245416 8.727679 12.527634 12.395122 11.798358 2.526107 3.827601 3.849290 4.352261 1.790478 1.792307 0.000000 0.7232909 0.1558050 0.1368378 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= 211 212 212 213 213 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9751 LenP2D= 30188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.91D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.298347348431 -789.285450669625 0.012896678807 -789.629067468200 -0.343616798575 -789.470943281333 0.158124186867 -789.754119683055 -0.283176401723 -789.795569048478 -0.041449365423 -789.796152770943 -0.000583722466 -789.796432279186 -0.000279508243 -789.796472652640 -0.000040373454 -789.796477958959 -0.000005306319 -789.796544617028 -0.000066658069 -789.796544731874 -0.000000114846 -789.796544796357 -0.000000064483 -789.796544906350 -0.000000109992 -789.796544920870 -0.000000014521 -789.796544921099 -0.000000000229 -789.796544921103 -0.000000000005 -789.796544921141 -0.000000000038 -789.796544921 18 7.864881682038e+02 -4.326101673436e+03 1.507870983913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21403690e-01 9.06702137e-01 -5.74305180e-04 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 8 8 8 7 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 1 1 1 1 1 1 1 0.004220610 -0.011481454 0.015489377 0.010339078 -0.067188247 0.022165453 -0.005851560 0.044370282 -0.052312795 -0.005328658 0.004574742 -0.001122193 0.003155234 -0.005826443 -0.000039110 0.008964025 -0.002247552 0.003058617 -0.020736879 0.053850428 -0.017509557 -0.000297431 -0.000238147 0.002680843 0.003540937 -0.001943372 -0.001853346 0.001489853 0.008302837 -0.006120382 -0.007728256 -0.008917584 0.004529823 0.000186831 0.007392201 0.003145561 -0.004109913 -0.004349623 -0.003349071 -0.001775079 -0.033790350 0.041113208 0.000972554 0.002056244 0.004453203 -0.000145711 -0.000373751 -0.011180085 0.006305089 0.001524298 0.004803573 -0.001726958 0.000089309 0.003670984 0.003494213 -0.001541314 0.003179985 0.000202960 0.006827404 -0.006420090 0.000519631 0.001017344 -0.002216096 -0.001733181 0.000318261 -0.001735303 -0.000921913 -0.001032197 -0.001508478 -0.000118084 0.001207127 0.002823403 -0.000882236 0.002200934 0.000261215 0.000907384 -0.001571650 0.004059791 0.000767678 -0.003600489 -0.002340584 0.001754466 0.002012517 -0.005972281 -0.000060438 0.007549031 0.000145865 0.000303917 0.003840434 0.003901641 -0.006027992 -0.000027304 -0.002892169 0.004534495 0.000551672 -0.004428954 -0.002788346 -0.002255716 -0.004731831 -0.004501661 0.004808881 0.003120545 0.001817123 -0.003905578 0.003926612 0.003240930 -0.004056638 -0.000746400 0.000109717 -0.004134468 0.004402941 0.006215319 0.002385173 -0.000874992 -0.001496623 0.001818542 -0.001756430 -0.000992442 -0.004194107 -0.001955141 0.005896472 0.002244613 -0.002042134 -0.001715156 0.003733708 0.002174784 0.067188247 0.012040794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.809993958856 -789.810015126345 -0.000021167489 -789.810015170716 -0.000000044371 -789.810015191353 -0.000000020637 -789.810015229066 -0.000000037713 -789.810015233530 -0.000000004464 -789.810015233711 -0.000000000181 -789.810015233713 -0.000000000002 -789.810015233745 -0.000000000031 -789.810015234 9 7.858269164670e+02 -4.294736553466e+03 1.492602781874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794873 -18.752587 -18.721377 -14.025620 -10.020748 -9.989366 -9.958994 -9.939194 -9.924702 -9.906057 -9.905478 -9.903777 -9.894393 -9.892118 -9.890087 -9.887195 -9.883678 -0.996425 -0.935061 -0.919924 -0.848100 -0.729883 -0.719932 -0.710338 -0.696967 -0.636819 -0.631282 -0.625590 -0.596776 -0.549473 -0.545974 -0.530347 -0.489526 -0.479266 -0.460014 -0.438694 -0.437092 -0.418624 -0.407020 -0.404621 -0.403369 -0.394106 -0.391608 -0.371278 -0.368062 -0.361052 -0.359475 -0.347809 -0.345249 -0.344101 -0.334986 -0.333821 -0.325122 -0.320777 -0.314806 -0.313058 -0.310910 -0.304093 -0.297992 -0.297513 -0.290607 -0.283418 -0.282227 -0.248491 -0.221427 -0.198339 -0.192635 -0.037684 -0.013734 0.061919 0.069816 0.076376 0.085614 0.088369 0.094923 0.097030 0.106072 0.110583 0.115001 0.119109 0.125156 0.130513 0.137193 0.145908 0.148593 0.152177 0.158662 0.161340 0.168921 0.173620 0.174713 0.175499 0.177463 0.181005 0.181718 0.189699 0.190210 0.195984 0.196258 0.197471 0.198369 0.209433 0.213214 0.216687 0.228114 0.231776 0.239177 0.246016 0.257716 0.263729 0.270784 0.271980 0.278672 0.286972 0.287256 0.289920 0.297126 0.301767 0.306432 0.318915 0.322376 0.329408 0.331841 0.333684 0.343933 0.356081 0.361528 0.365926 0.383073 0.392580 0.398873 0.407405 0.416501 0.423079 0.430435 0.442014 0.446741 0.461855 0.472214 0.483463 0.494293 0.504150 0.524241 0.530103 0.538414 0.548466 0.575847 0.580126 0.615680 0.668528 0.678525 0.712039 0.735406 0.739041 0.804352 0.810161 0.815346 0.830268 0.849857 0.853801 0.859423 0.872907 0.882967 0.890511 0.917515 0.928436 0.953277 0.960114 0.965229 0.971780 0.975174 0.989113 1.000271 1.018248 1.034841 1.053459 1.057932 1.061373 1.071723 1.082084 1.091243 1.095195 1.107292 1.112403 1.121683 1.136863 1.146478 1.157102 1.165114 1.204420 1.206483 1.235823 1.248072 1.262316 1.306685 1.316770 1.346265 1.428658 1.497530 1.538717 1.674319 1.712591 1.757263 22.388529 22.456684 22.482754 22.494623 22.517005 22.592805 22.614932 22.617482 22.625689 22.631359 22.648629 22.667248 22.683059 31.530373 41.522615 41.556749 41.577042 29.115562 29.117210 29.117774 22.046099 15.957433 15.958260 15.960882 15.958406 15.958323 15.955769 15.958433 15.955204 15.957774 15.958433 15.956195 15.956324 15.957798 2.478406 2.397172 2.800472 2.067607 1.491038 1.398142 1.502990 1.436682 1.491120 1.553765 1.365723 1.581231 1.481642 1.433386 1.432793 1.500709 1.406307 1.246009 1.265613 1.192513 1.104186 1.177588 1.086489 1.634906 1.378120 1.346818 1.217208 1.315707 1.328052 1.252179 1.275529 1.335150 1.057244 1.414270 1.314148 1.407679 1.376867 1.288187 1.445107 1.314733 1.256947 1.282109 1.395449 1.293619 1.878914 1.291729 2.312516 2.399376 2.062912 2.300524 2.257983 2.126917 2.241550 1.145071 1.163541 1.073232 1.222828 1.200576 1.199512 1.270983 1.125760 1.125868 1.103667 1.274828 1.139798 1.194924 1.596825 1.034830 1.080198 1.156892 1.065666 1.125381 1.150432 1.295608 1.256827 1.275839 1.103639 1.101493 1.325571 1.063669 1.334282 1.364629 1.435408 1.466154 1.378202 1.391132 1.436789 1.505884 1.471526 1.506152 1.487428 1.350911 1.403793 1.441592 1.385552 1.454129 1.474157 1.553231 1.719910 1.627942 1.637312 1.485503 1.530229 1.386817 1.033488 1.460493 1.517083 1.818658 1.504831 1.849973 1.753441 2.169420 2.173731 2.411139 2.149124 2.294517 2.195742 2.250521 2.406986 2.203442 2.198035 2.161021 2.466276 2.619687 2.342412 2.788768 2.145187 2.366855 2.082949 1.928236 2.016697 2.034485 2.287040 2.207705 2.254985 2.621577 2.516305 2.444764 2.652217 2.477105 2.760131 2.803610 2.911630 3.005038 2.958358 2.883776 2.812115 2.823056 2.916695 2.825903 3.046224 2.998240 2.815669 2.828018 3.000777 2.937968 2.880048 2.632095 2.802979 2.555988 2.593148 2.575092 2.630269 2.599812 2.688236 2.668681 2.660826 2.591581 2.619296 2.772489 2.659833 2.628845 2.666577 2.748625 2.703446 2.649881 2.863571 2.849980 2.773763 3.096157 2.902489 3.094265 3.519637 5.073395 5.154502 5.319123 57.406311 57.404517 57.414179 57.411576 57.413703 57.394993 57.396815 57.401819 57.373916 57.396334 57.377251 57.377526 57.378413 80.072326 105.849684 105.841117 105.844312 7.858269164670D+02 PT3222.100S Sat Feb 3 10:18:15 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 39 40 41 42 O O O N 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 H H H H H H H -0.260850 -0.259091 -0.228404 -0.149072 -0.356416 -0.360976 0.233080 -0.353274 -0.345585 -0.510377 -0.541069 -0.689064 -0.694220 0.243831 0.041027 -0.709035 -0.702750 0.216332 0.211548 0.250641 0.197191 0.207526 0.210570 0.230207 0.191579 0.256048 0.230040 0.256970 0.276929 0.225875 0.212771 0.218372 0.222815 0.208488 0.222106 0.226988 0.226936 0.217731 0.255368 0.229177 0.208120 0.231915 0.00000 -9.98937 -9.95899 -9.93919 -9.92470 -9.90606 -9.90548 -9.90378 -9.89439 -9.89212 -9.89009 -9.88720 -9.88368 -0.99642 -0.93506 -0.91992 -0.84810 -0.72988 -0.71993 -0.71034 -0.69697 -0.63682 -0.63128 -0.62559 -0.59678 -0.54947 -0.54597 -0.53035 -0.48953 -0.47927 -0.46001 -0.43869 -0.43709 -0.41862 -0.40702 -0.40462 -0.40337 -0.39411 -0.39161 -0.37128 -0.36806 -0.36105 -0.35948 -0.34781 -0.34525 -0.34410 -0.33499 -0.33382 -0.32512 -0.32078 -0.31481 -0.31306 -0.31091 -0.30409 -0.29799 -0.29751 -0.29061 -0.28342 -0.28223 -0.24849 -0.22143 -0.19834 -0.19264 -0.03768 -0.01373 0.06192 0.06982 0.07638 0.08561 0.08837 0.09492 0.09703 0.10607 0.11058 0.11500 0.11911 0.12516 0.13051 0.13719 0.14591 0.14859 0.15218 0.15866 0.16134 0.16892 0.17362 0.17471 0.17550 0.17746 0.18101 0.18172 0.18970 0.19021 0.19598 0.19626 0.19747 0.19837 0.20943 0.21321 0.21669 0.22811 0.23178 0.23918 0.24602 0.25772 0.26373 0.27078 0.27198 0.27867 0.28697 0.28726 0.28992 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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|42 H 1S|2S 1.13243 0.85924 0.95159 0.90955 0.97559 1.23537 1.19705 0.15651 0.45167 0.40597 1.13251 0.85921 0.96874 0.87035 1.30952 1.02872 1.04132 0.46141 0.23350 0.39229 1.13252 0.85918 0.97423 0.85712 1.30828 1.02802 1.04276 0.45839 0.34453 0.25774 1.15921 0.83105 0.81905 0.71223 0.95574 0.95812 1.16038 0.04479 0.07586 0.41293 1.17432 0.81423 0.73322 0.65006 0.95946 0.77306 0.90108 0.19230 0.03389 0.14228 1.17433 0.81421 0.73509 0.63320 0.80911 0.90711 0.91420 0.07975 0.14361 0.14306 1.17456 0.81416 0.78759 0.24939 0.87925 0.85735 0.73808 0.05100 0.04117 0.17316 1.17431 0.81428 0.72730 0.59706 0.92296 0.85484 0.87473 0.20149 0.05070 0.12892 1.17430 0.81429 0.72708 0.59946 0.88565 0.89956 0.86954 0.10988 0.14413 0.12471 1.17422 0.81416 0.72071 0.66632 0.85178 0.90168 0.93630 0.09775 0.15632 0.20892 1.17420 0.81415 0.72253 0.66964 0.84303 0.93191 0.92284 0.06345 0.18677 0.19953 1.17425 0.81440 0.72432 0.68428 0.91791 0.86926 0.91689 0.21920 0.13597 0.21850 1.17425 0.81439 0.72431 0.68526 0.87833 0.90494 0.91928 0.15474 0.20036 0.22694 1.17468 0.81395 0.80657 0.25561 0.85917 0.74607 0.81774 0.03210 0.14372 0.09429 1.17451 0.81409 0.75111 0.53265 0.70211 0.93798 0.88052 0.01242 0.11852 0.03820 1.17423 0.81435 0.72717 0.68330 0.92495 0.89060 0.90220 0.21663 0.16523 0.18569 1.17423 0.81432 0.72664 0.68978 0.89682 0.93257 0.88810 0.17166 0.23330 0.15830 0.51674 0.24975 0.51428 0.27217 0.50873 0.24089 0.51574 0.28995 0.51378 0.27806 0.51348 0.28121 0.51210 0.24789 0.51433 0.29756 0.50317 0.22858 0.51299 0.25401 0.50785 0.24248 0.49674 0.21579 0.51025 0.26481 0.51023 0.27978 0.51018 0.27567 0.51058 0.26825 0.51080 0.28574 0.51001 0.27028 0.51333 0.25711 0.50806 0.27049 0.50800 0.28079 0.50896 0.23758 0.50841 0.26652 0.50805 0.28509 0.50944 0.26008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 H H H H H H H -0.274971 -0.297581 -0.262792 -0.129363 -0.373903 -0.353687 0.234289 -0.346588 -0.348605 -0.528175 -0.528056 -0.674985 -0.682797 0.256112 0.037887 -0.684354 -0.685699 0.233516 0.213546 0.250379 0.194307 0.208162 0.205315 0.240019 0.188109 0.268257 0.233005 0.249666 0.287467 0.224934 0.209998 0.214143 0.221175 0.203457 0.219714 0.229551 0.221455 0.211217 0.253467 0.225065 0.206862 0.230481 0.00000 -3.36415785e-01 1.13038225e+00 1.74709467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8551 2.8731 0.4441 3.0304 -81.6066 -108.6405 -108.7037 -6.3507 2.4363 4.6085 18.0436 -8.9902 -9.0534 -6.3507 2.4363 4.6085 81.7212 10.6165 36.0942 3.7563 0.2756 3.6743 -4.4249 -3.6740 9.1789 4.5079 -7761.2002 -1709.1404 -525.9211 108.6341 -36.6162 101.9799 -122.6549 40.0614 -128.5774 -1688.6722 -1529.3094 -361.3406 -20.2517 13.7028 34.9933 0 -789.8100152 4.362E-9 9.229E-6 13.4149962,-6.6839905,-6.7310057,-4.7215736,1.8113665,3.4262871 C01 [X(C13H25N1O3)] -0.3364158 1.1303823 0.1747095 @ -0.000036190 0.000003818 -0.000035893 0.000006996 -0.000023031 0.000002307 -0.000007986 -0.000015692 0.000010826 0.000014323 -0.000013942 -0.000005158 -0.000014301 0.000006523 0.000006354 -0.000003862 0.000010032 0.000010414 -0.000001263 0.000030116 0.000006388 -0.000003246 -0.000002267 -0.000004235 0.000002500 -0.000000385 -0.000001555 -0.000017605 -0.000019325 -0.000008524 0.000014325 0.000006319 -0.000004823 0.000000588 0.000000870 -0.000000293 -0.000004901 0.000001477 0.000003035 0.000034473 0.000001803 0.000007689 0.000022934 0.000011114 0.000017517 -0.000005200 -0.000001104 0.000023713 -0.000012139 -0.000009153 -0.000013971 0.000002249 0.000000023 0.000001071 0.000003870 -0.000000216 -0.000002416 0.000001434 0.000003213 -0.000002628 0.000002420 0.000002531 -0.000000951 0.000000339 -0.000003977 -0.000003090 0.000002591 0.000006182 0.000003929 -0.000001384 0.000000851 -0.000003262 0.000001455 0.000000150 0.000001865 0.000002915 0.000006594 0.000002486 0.000004186 0.000005268 0.000003774 -0.000008334 -0.000010901 -0.000001523 -0.000002494 0.000000663 0.000002157 0.000000903 0.000003363 0.000000538 0.000001623 0.000000827 0.000002989 -0.000000332 0.000002115 0.000002873 -0.000001646 -0.000000277 0.000001062 0.000000926 0.000000173 -0.000001075 -0.000000760 0.000001836 -0.000001324 0.000002770 -0.000003639 -0.000003655 -0.000002139 0.000000573 -0.000005722 -0.000004711 -0.000000989 -0.000008768 -0.000006246 -0.000003374 -0.000007271 0.000005800 0.000001074 -0.000000095 0.000004429 0.000003209 0.000003179 0.000000689 -0.000002444 0.000002065 218.1439999999999 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249538 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29726.inp" -scrdir="/scratch/" chk=000249538-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249538 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 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000079 0.079479 0.026699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.044619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.4968565617 220 508 220 67 67 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064072 0.000000 2.334689 4.837691 0.000000 6.165873 2.321812 5.277981 0.000000 6.607832 3.695873 5.390064 1.478944 0.000000 7.386010 2.759230 6.630758 1.483190 2.531077 0.000000 4.926963 1.275781 4.298256 1.388760 2.536137 2.465180 0.000000 7.037341 4.569784 6.099763 2.535941 1.548907 3.365112 3.456751 0.000000 8.089547 3.417352 7.087941 2.524191 3.362459 1.546748 3.313003 4.527029 0.000000 3.731428 2.456801 2.901815 2.502760 2.935390 3.869615 1.538098 3.670448 4.653280 0.000000 2.395068 2.791216 2.474592 3.807065 4.443963 4.991283 2.535959 5.027571 5.752412 1.538010 0.000000 7.916138 6.006005 6.739848 3.892584 2.561530 4.687995 4.819593 1.543577 5.628674 4.762893 6.139399 0.000000 9.453270 4.540660 8.583073 3.885583 4.693416 2.557965 4.672099 5.638016 1.543229 6.103196 7.110565 6.699015 0.000000 1.394954 4.197674 1.256431 5.016062 5.376707 6.303827 3.850531 5.963471 6.929125 2.536061 1.517000 6.820586 8.357751 0.000000 1.510760 6.476702 2.790108 7.483823 7.788407 8.754575 6.290557 8.229570 9.368206 4.996119 3.806045 8.941909 10.770658 2.479756 0.000000 2.477470 6.801987 3.285773 8.034205 8.463751 9.208049 6.786858 9.129733 9.601950 5.642927 4.443442 9.900620 10.962329 3.178355 1.535396 0.000000 2.415355 7.421406 4.193064 8.498292 8.820171 9.742156 7.297612 9.059733 10.499007 6.049661 4.769556 9.773436 11.857338 3.681981 1.529917 2.571599 0.000000 6.026426 3.938237 4.543896 2.124929 1.104201 3.405321 2.692326 2.185511 4.017908 2.538870 4.063662 2.800559 5.466184 4.727617 7.074914 7.733545 8.184260 0.000000 7.587138 4.365909 6.204939 2.102449 1.107948 2.606916 3.338621 2.178645 3.038123 3.896859 5.413583 2.771938 4.244272 6.306212 8.726912 9.310932 9.824669 1.769758 0.000000 7.266031 2.384590 6.849523 2.102575 3.390210 1.104026 2.559898 4.022180 2.176102 4.068352 4.904016 5.467104 2.808275 6.333849 8.701824 9.138286 9.589334 4.211843 3.655087 0.000000 8.161065 3.748876 7.387884 2.111516 2.614848 1.107631 3.315686 3.040029 2.190931 4.576898 5.784264 4.237872 2.788237 7.083541 9.530839 10.092869 10.463083 3.667824 2.498268 1.793902 0.000000 6.261462 4.378614 5.594143 2.799100 2.181038 3.823098 3.298556 1.107378 5.124447 3.240656 4.397096 2.186550 6.287877 5.317655 7.468073 8.476789 8.179203 2.533452 3.091564 4.246022 3.676016 0.000000 7.762340 4.735867 7.005297 2.757884 2.179800 3.101536 3.819253 1.107549 4.374212 4.372209 5.650465 2.185667 5.234217 6.748772 9.039614 9.925712 9.810891 3.094225 2.537279 3.656758 2.479741 1.773544 0.000000 7.532142 2.943665 6.569668 2.763061 3.801944 2.164614 3.087411 5.106199 1.105518 4.376765 5.286088 6.265996 2.185901 6.403863 8.771365 8.862663 9.945404 4.231425 3.666011 2.485226 3.088750 5.548491 5.105087 0.000000 8.361681 4.110176 7.074203 2.757117 3.112772 2.185198 3.714710 4.383861 1.108839 4.818567 6.079492 5.231900 2.184451 7.102904 9.550258 9.791559 10.754721 3.651459 2.491876 3.092205 2.557781 5.133428 4.369895 1.781342 0.000000 3.968831 3.087698 2.469383 2.885965 3.046997 4.251591 2.174762 4.047282 4.724730 1.108782 2.161721 4.904145 6.247250 2.599302 5.005248 5.487915 6.246201 2.332211 3.824767 4.642657 4.983154 3.822217 4.870046 4.374481 4.681027 0.000000 4.045300 3.261346 3.268134 2.719725 2.706099 4.157555 2.192575 3.010246 5.148080 1.105241 2.185371 3.978406 6.574463 2.962470 5.248017 6.134840 6.158295 2.298849 3.773811 4.436793 4.627771 2.391085 3.822627 5.081730 5.225118 1.771436 0.000000 2.487026 3.121967 3.280827 4.181246 4.841260 5.282358 2.979068 5.123047 6.257015 2.206085 1.103061 6.286600 7.521949 2.152375 3.980002 4.832318 4.607610 4.614927 5.884610 5.044709 5.972562 4.322491 5.638383 5.889458 6.682970 3.079734 2.464818 0.000000 2.819175 2.347012 3.048281 3.967091 4.883185 4.918136 2.585240 5.650022 5.498198 2.161007 1.108529 6.872177 6.763135 2.149161 4.187520 4.484289 5.176655 4.610547 5.749212 4.692287 5.842810 5.134721 6.154988 4.866339 5.949205 2.644945 3.065138 1.758755 0.000000 8.423084 6.730018 7.442987 4.722104 3.525752 5.438955 5.591589 2.197911 6.506917 5.502187 6.762771 1.104521 7.477975 7.442436 9.440295 10.511579 10.133027 3.815339 3.790079 6.107125 4.876468 2.531759 2.530537 7.186473 6.189118 5.767262 4.605123 6.753281 7.554284 0.000000 8.774091 6.461721 7.439277 4.196019 2.828099 4.748689 5.311497 2.200836 5.464574 5.437263 6.898631 1.106488 6.409017 7.602300 9.795436 10.661545 10.709965 3.166195 2.582586 5.649644 4.181096 3.113090 2.552993 6.210168 4.916550 5.455984 4.796247 7.140901 7.536948 1.785344 0.000000 7.469651 6.203998 6.119034 4.224472 2.829780 5.253011 4.948762 2.200890 6.087122 4.571193 5.909153 1.106283 7.302044 6.357012 8.356485 9.318058 9.227508 2.617121 3.133053 6.051692 4.990763 2.554218 3.112482 6.583342 5.611790 4.538939 3.748291 6.148273 6.724494 1.785195 1.786556 0.000000 10.055622 5.255201 9.062781 4.711986 5.445571 3.522792 5.424312 6.517574 2.197963 6.788326 7.774009 7.480134 1.104785 8.930763 11.308645 11.374565 12.468398 6.101341 4.888313 3.815407 3.808989 7.209643 6.193662 2.537525 2.528777 6.790482 7.340023 8.285776 7.354658 8.317900 7.103466 8.012057 0.000000 10.105505 5.239219 9.206355 4.202141 4.768220 2.829163 5.208035 5.487119 2.202842 6.608201 7.724057 6.420849 1.106976 8.992267 11.442685 11.742584 12.492980 5.657449 4.197505 3.192921 2.605085 6.241355 4.933207 3.113841 2.554938 6.791993 6.918179 8.063634 7.496616 7.111762 6.021668 7.141284 1.786449 0.000000 9.428365 4.383388 8.819859 4.209287 5.247996 2.819785 4.781407 6.088515 2.196655 6.292913 7.115286 7.296271 1.106007 8.447977 10.797557 10.973563 11.801709 6.048886 4.987729 2.618781 3.139972 6.595949 5.606986 2.542840 3.109147 6.581062 6.812972 7.421025 6.666708 8.005197 7.124758 7.933256 1.785102 1.787844 0.000000 2.115756 6.774005 2.447596 7.453529 7.550848 8.812543 6.386373 7.964096 9.413638 4.959678 4.045310 8.503329 10.877883 2.580257 1.106196 2.177236 2.192571 6.733780 8.455396 8.892834 9.529128 7.242598 8.861825 8.882690 9.471890 4.815251 5.076385 4.330351 4.610520 9.001778 9.342611 7.811927 11.405581 11.496209 11.012268 0.000000 2.717629 6.705687 3.975406 8.214719 8.818378 9.275857 6.892220 9.497655 9.666949 5.922434 4.574785 10.402828 10.942518 3.582397 2.183030 1.104497 2.826678 8.192369 9.678534 9.080985 10.202563 8.825974 10.205181 8.875180 9.971645 5.901062 6.505757 4.856021 4.402462 11.007980 11.167355 9.914117 11.355588 11.767002 10.846971 3.095992 0.000000 3.443265 7.891316 4.085324 9.053319 9.403884 10.255524 7.837387 10.053545 10.618572 6.642209 5.499976 10.732936 11.994409 4.158960 2.176479 1.105619 2.839044 8.615951 10.232583 10.219149 11.130132 9.398801 10.890848 9.873911 10.758784 6.415602 7.076187 5.873192 5.582303 11.328646 11.493991 10.081348 12.376009 12.776093 12.033462 2.547951 1.791895 0.000000 2.751336 6.366505 2.770981 7.507789 7.917512 8.664905 6.311995 8.732094 8.919390 5.210087 4.196142 9.483776 10.293030 2.946819 2.185626 1.102801 3.521573 7.147680 8.682158 8.677572 9.578690 8.192443 9.550167 8.148439 9.042741 4.878605 5.807660 4.819234 4.164046 10.185421 10.161033 8.888037 10.633404 11.096307 10.372512 2.491851 1.797419 1.788225 0.000000 2.666559 7.356156 4.773842 8.688791 9.177980 9.827798 7.416136 9.438827 10.586842 6.328612 4.907981 10.288520 11.867785 4.052415 2.179652 2.822249 1.104203 8.637158 10.193793 9.554857 10.587290 8.544152 10.101441 9.988146 10.948137 6.635024 6.537677 4.637382 5.129040 10.648429 11.223941 9.835831 12.483496 12.542030 11.711759 3.107597 2.627966 3.187644 3.828882 0.000000 3.396257 8.448465 4.864586 9.477746 9.731097 10.751043 8.295913 9.981026 11.461100 6.998782 5.773534 10.603318 12.843406 4.565496 2.171195 2.843928 1.105127 9.030096 10.712268 10.636355 11.474646 9.115097 10.776520 10.887323 11.668297 7.092394 7.091502 5.681332 6.171253 10.957175 11.532291 9.985774 13.420581 13.489901 12.817913 2.555024 3.204101 2.664600 3.845271 1.792181 0.000000 2.648504 7.432979 4.379212 8.319151 8.545492 9.592067 7.202206 8.602807 10.481801 5.925478 4.753711 9.256282 11.842586 3.807475 2.182283 3.523693 1.103411 7.949109 9.588003 9.452631 10.218876 7.657831 9.340182 10.032901 10.728549 6.230048 5.844251 4.417985 5.341287 9.512529 10.245415 8.727678 12.527634 12.395122 11.798358 2.526107 3.827601 3.849289 4.352260 1.790478 1.792307 0.000000 C13H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:12,13,16,17,8,9,10,11,5,6,15,7,14,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s7;s10;s8;s9;s1s3s11;s1;s15;s15;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7232909 0.1558050 0.1368378 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= 11628 NPrTT= 57723 LenC2= 9751 LenP2D= 30188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.91D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.314110355871 -789.219996673172 0.094113682699 -789.600202571049 -0.380205897878 -789.599232885342 0.000969685707 -789.740810565865 -0.141577680522 -789.809218189907 -0.068407624042 -789.809725923466 -0.000507733559 -789.809981662522 -0.000255739055 -789.810006729638 -0.000025067116 -789.810057239418 -0.000050509781 -789.810056111543 0.000001127875 -789.810057691786 -0.000001580242 -789.810057698787 -0.000000007001 -789.810057750367 -0.000000051580 -789.810057752022 -0.000000001656 -789.810057752022 0.000000000000 -789.810057752052 -0.000000000030 -789.810057752 17 7.858267994256e+02 -4.294736437949e+03 1.492602724210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909255. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D+02 5.10D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.96D+01 3.02D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.38D-02 3.16D-02. 126 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.33D-05 4.18D-04. 56 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.99D-09 3.87D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D-13 3.24D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.77D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.73D-15 Solved reduced A of dimension 564 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.916 1.127 152.122 4.122 5.156 129.429 270.369 14.514 246.024 12.114 30.276 238.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571.400S Sat Feb 3 10:29:10 2018 -18.79488 -18.75259 -18.72138 -14.02563 -10.02075 -9.98936 -9.95899 -9.93920 -9.92471 -9.90605 -9.90548 -9.90378 -9.89440 -9.89212 -9.89010 -9.88719 -9.88368 -0.99643 -0.93506 -0.91993 -0.84810 -0.72988 -0.71993 -0.71034 -0.69697 -0.63682 -0.63128 -0.62559 -0.59678 -0.54947 -0.54598 -0.53035 -0.48953 -0.47927 -0.46002 -0.43870 -0.43709 -0.41862 -0.40702 -0.40462 -0.40337 -0.39410 -0.39161 -0.37128 -0.36806 -0.36105 -0.35947 -0.34781 -0.34525 -0.34410 -0.33499 -0.33382 -0.32512 -0.32078 -0.31481 -0.31306 -0.31091 -0.30410 -0.29799 -0.29751 -0.29061 -0.28342 -0.28223 -0.24849 -0.22143 -0.19834 -0.19264 -0.03769 -0.01373 0.06192 0.06982 0.07636 0.08560 0.08836 0.09492 0.09702 0.10607 0.11058 0.11500 0.11911 0.12515 0.13051 0.13719 0.14591 0.14858 0.15217 0.15866 0.16134 0.16892 0.17362 0.17471 0.17550 0.17745 0.18100 0.18172 0.18970 0.19020 0.19597 0.19626 0.19747 0.19837 0.20943 0.21321 0.21668 0.22811 0.23177 0.23917 0.24601 0.25771 0.26372 0.27078 0.27198 0.27866 0.28697 0.28724 0.28992 0.29710 0.30175 0.30642 0.31891 0.32236 0.32940 0.33185 0.33367 0.34395 0.35607 0.36152 0.36592 0.38307 0.39258 0.39888 0.40741 0.41651 0.42307 0.43042 0.44199 0.44674 0.46187 0.47221 0.48348 0.49430 0.50416 0.52423 0.53008 0.53839 0.54845 0.57585 0.58012 0.61568 0.66853 0.67852 0.71203 0.73541 0.73904 0.80434 0.81016 0.81533 0.83026 0.84985 0.85379 0.85941 0.87290 0.88296 0.89050 0.91750 0.92843 0.95327 0.96012 0.96523 0.97176 0.97518 0.98910 1.00027 1.01824 1.03484 1.05345 1.05793 1.06137 1.07172 1.08208 1.09124 1.09519 1.10729 1.11240 1.12168 1.13687 1.14647 1.15711 1.16511 1.20443 1.20648 1.23583 1.24808 1.26230 1.30669 1.31677 1.34625 1.42865 1.49754 1.53872 1.67432 1.71259 1.75724 22.38853 22.45669 22.48276 22.49462 22.51700 22.59280 22.61493 22.61748 22.62569 22.63135 22.64863 22.66725 22.68306 31.53037 41.52261 41.55675 41.57704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 H H H H H H H -0.274981 -0.297609 -0.262828 -0.129456 -0.373917 -0.353810 0.234429 -0.346537 -0.348681 -0.528236 -0.528068 -0.674992 -0.682739 0.256188 0.037875 -0.684285 -0.685847 0.233543 0.213568 0.250420 0.194351 0.208152 0.205296 0.240054 0.188135 0.268280 0.233008 0.249671 0.287476 0.224932 0.210000 0.214143 0.221171 0.203446 0.219700 0.229534 0.221433 0.211197 0.253456 0.225116 0.206908 0.230502 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 O O O N C C C C C C C C C C C C C -0.274981 -0.297609 -0.262828 -0.129456 0.073194 0.090960 0.234429 0.066911 0.079508 -0.026947 0.009079 -0.025917 -0.038423 0.256188 0.267410 0.001801 -0.023320 0.00000 3.77250208e-01 1.12905405e+00 6.70781551e-02 2.03915999e+02 1.12733044e+00 1.52121737e+02 4.12166147e+00 5.15635094e+00 1.29428933e+02 -8.5276 -0.0008 -0.0006 -0.0004 3.4846 8.2750 16.9944 20.7931 37.1666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7949 20.7136 37.1626 45.6528 54.4033 69.7561 82.8279 85.1454 90.1991 97.2183 114.8952 141.7606 178.4859 192.4455 198.2071 221.0820 225.0477 243.0219 249.5219 269.9484 301.4374 304.9191 334.1763 370.3702 386.0809 412.5355 429.9043 475.9740 545.5472 566.2878 583.6524 631.0526 679.4271 741.9353 747.7511 766.1989 792.1622 824.6254 864.3913 866.7625 886.6357 887.0720 894.8078 926.1716 930.5375 944.6070 983.1658 1015.7154 1045.3685 1051.4249 1084.5650 1093.5198 1098.4756 1104.0048 1111.5026 1135.0423 1148.1674 1158.1936 1161.5935 1184.1406 1208.6103 1224.1505 1240.7547 1263.3162 1286.2358 1296.1457 1298.0513 1302.7663 1309.8778 1321.4255 1334.9838 1353.2058 1359.9083 1364.2612 1380.2924 1391.2494 1393.1407 1394.7363 1417.0974 1444.2987 1448.6193 1457.0180 1457.9725 1466.0494 1472.9849 1473.2917 1473.3744 1478.8333 1479.8422 1481.3086 1486.3134 1487.9120 1493.9388 1580.4630 1626.0825 2974.2334 2976.6404 2979.3272 2983.6225 2983.7835 2988.9449 2991.9004 2992.4136 2994.7926 2997.5011 3024.4392 3029.2888 3039.7112 3042.5753 3058.6317 3065.6378 3074.8183 3076.7413 3077.9566 3080.6585 3080.9335 3084.0432 3092.8319 3097.9147 3104.2072 3.3664 3.9132 4.1937 3.2161 3.3605 4.3483 1.8796 2.5291 2.5588 3.3330 3.1821 2.2512 2.7411 2.4178 1.2027 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