Gaussian 09 GINC-KIMIK2080 CBGUSER 000052606 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2401999999998 0 1 AuxInfo=1/0/N:22,17,19,14,20,21,23,24,13,12,9,8,16,18,11,6,10,7,25,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:43ONN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s9;s7;s11s12;s10;s2s3s11;;s14;;s16;s16;s16;s17s19;s18s20;s18s21;s4s5s18;s8;s9;s12;s13;s14;s17;s19;s20;s21;s22;s23;s24;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13638.inp" -scrdir="/scratch/" chk=000052606.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 7 10 15 38 39 15 40 25 41 42 25 43 7 8 9 12 10 26 11 27 14 13 15 13 28 29 17 30 19 20 21 22 31 23 24 25 22 32 23 33 24 34 35 36 37 1.3628 1.3585 1.3932 1.0148 1.0121 1.3208 1.026 1.3938 1.0149 1.0123 1.3213 1.026 1.3911 1.4197 1.4058 1.3937 1.3756 1.0817 1.4017 1.0855 1.4141 1.3973 1.4551 1.398 1.0836 1.0851 1.3536 1.0885 1.473 1.3856 1.3857 1.4495 1.0879 1.395 1.3949 1.4542 1.3425 1.0884 1.3948 1.0854 1.3949 1.0869 1.0857 1.0844 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 15 15 38 15 25 25 41 25 7 7 8 1 1 6 6 6 10 6 6 11 1 1 8 9 9 13 7 7 13 11 11 12 10 10 17 2 2 3 19 19 20 14 14 22 23 23 24 16 16 22 16 16 23 16 16 24 17 17 19 18 18 20 18 18 21 4 4 5 1 2 2 2 3 4 4 4 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 25 25 25 10 38 39 39 40 41 42 42 43 8 9 9 6 12 12 10 26 26 11 27 27 8 14 14 13 15 15 13 28 28 12 29 29 17 30 30 3 11 11 20 21 21 22 31 31 24 25 25 22 32 32 23 33 33 24 34 34 19 35 35 20 36 36 21 37 37 5 18 18 106.8767 120.1005 124.1017 115.7978 108.3072 120.1847 123.9173 115.898 108.2972 105.7751 118.5258 135.6991 110.2256 125.6584 124.1159 106.3719 127.0362 126.5919 118.6751 119.0974 122.2275 110.7507 122.0325 127.2169 121.049 119.3827 119.5683 116.3915 121.896 121.7125 121.2426 122.6438 116.1136 124.4914 116.8609 118.6445 118.8329 121.3194 119.8474 119.3345 119.3372 121.3283 123.3 119.9447 116.7538 119.9941 119.9959 120.01 124.9725 115.4859 119.5388 119.3354 123.1811 117.4686 119.3401 121.5077 119.1522 122.7731 115.5074 121.7054 120.0054 122.979 117.0148 119.9967 121.8857 118.1176 118.7707 121.3539 119.875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 7 7 38 38 39 39 40 40 41 41 42 42 43 43 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 26 26 6 6 27 27 1 1 8 8 9 9 15 15 9 9 13 13 7 7 28 28 10 10 30 30 20 20 21 21 19 19 21 21 19 19 20 20 14 14 31 31 24 24 25 25 23 23 25 25 23 23 24 24 16 16 32 32 16 16 33 33 16 16 34 34 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 10 10 15 15 15 15 15 15 25 25 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 6 12 8 14 3 11 3 11 2 11 5 18 5 18 4 18 1 12 1 12 10 26 10 26 11 27 11 27 13 28 13 28 1 14 1 14 13 15 13 15 17 30 17 30 12 29 12 29 2 3 2 3 11 29 11 29 22 31 22 31 22 32 22 32 23 33 23 33 24 34 24 34 19 35 19 35 20 36 20 36 21 37 21 37 4 5 4 5 17 35 17 35 18 36 18 36 18 37 18 37 0.0409 -179.9639 -0.0277 179.9815 -0.0927 -179.8907 179.992 0.1941 0.0973 179.8982 -0.0795 -179.87 179.8665 0.0761 0.1089 179.9025 -0.0379 179.9668 179.9498 -0.0455 0.02 -179.9979 -179.9646 0.0175 0.0219 -179.985 -179.995 -0.0018 -179.9776 0.0125 0.0169 -179.993 0.0045 179.9946 -179.9777 0.0124 0.0278 -179.9872 -179.9651 0.0199 -2.1604 178.501 177.8504 -1.4881 -0.0578 179.9908 179.9573 0.0059 -179.9828 0.2212 0.0024 -179.7936 0.0349 179.9893 -179.9552 -0.0008 -179.1526 0.3804 0.1751 179.708 19.9987 -160.618 -159.9564 19.427 -179.9458 1.4917 0.0083 -178.5543 179.9516 0.0492 -0.0025 -179.9049 -179.9992 -1.3445 0.454 179.1087 0.0148 179.6746 -179.9905 -0.3307 -0.0089 179.9712 179.9964 -0.0236 0.0047 -179.7834 179.9995 0.2113 179.6229 1.0501 0.2627 -178.3101 -0.0144 -179.694 178.6297 -1.05 0.0027 -179.9781 179.9075 -0.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 11717 LenP2D= 36896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.42D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00561 0.01372 0.01434 0.01696 0.01774 0.01777 0.01783 0.01843 0.01869 0.01884 0.01900 0.01927 0.01981 0.02009 0.02035 0.02059 0.02071 0.02083 0.02089 0.02119 0.02132 0.02144 0.02150 0.02155 0.02157 0.02159 0.02171 0.02174 0.02179 0.02188 0.02227 0.02248 0.02299 0.02329 0.02685 0.02723 0.02732 0.02804 0.03818 0.13576 0.15913 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16034 0.16069 0.16501 0.17100 0.20611 0.21972 0.22016 0.22048 0.22253 0.22428 0.22725 0.23060 0.23707 0.23832 0.24123 0.24525 0.24921 0.24999 0.25008 0.25027 0.25043 0.25134 0.28316 0.29221 0.34664 0.35015 0.35023 0.35097 0.35194 0.35236 0.35336 0.35356 0.35404 0.35453 0.35557 0.35724 0.36022 0.36638 0.37715 0.38387 0.39741 0.41224 0.41763 0.42346 0.43116 0.43386 0.43393 0.43775 0.44502 0.45165 0.45177 0.45326 0.45528 0.45636 0.45741 0.46085 0.46441 0.46671 0.46769 0.46983 0.47656 0.48115 0.48928 0.50812 0.54426 0.55998 0.61711 0.63544 0.84824 RFO step: Lambda=-3.66542831D-06. 1 2 3 0.00193833 0.00000146 0.00000000 0.00000098 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.65793 2.71004 2.64271 1.92265 1.91955 2.49567 1.96651 2.64256 1.92262 1.91987 2.49757 1.96699 2.70328 2.73581 2.67006 2.64299 2.63623 2.05697 2.67564 2.06641 2.71660 2.70497 2.84340 2.67019 2.06562 2.07016 2.61093 2.07440 2.76680 2.69708 2.69918 2.72782 2.07644 2.69011 2.68400 2.83582 2.60797 2.07985 2.65652 2.06993 2.65182 2.07321 2.07861 2.07305 2.06714 1.84924 2.08717 2.14328 2.05265 1.98047 2.09043 2.13902 2.05373 1.98005 1.85110 2.07647 2.35562 1.92386 2.20547 2.15385 1.87965 2.21604 2.18749 2.08051 2.14672 2.05596 1.92094 2.05564 2.30660 2.09219 2.05043 2.14057 2.03386 2.12391 2.12542 2.12949 2.11294 2.04074 2.18090 2.01017 2.09212 2.17846 2.04153 2.06319 2.15756 2.07808 2.04754 2.16422 2.06458 2.05438 2.06020 2.15732 2.06567 2.22272 2.01384 2.04662 2.11329 2.09312 2.07678 2.12186 2.07599 2.08534 2.15182 2.03864 2.09272 2.11457 2.11749 2.05113 2.10892 2.04682 2.12745 2.18270 2.03879 2.06169 -0.00005 3.14045 0.00030 3.14130 0.00374 -3.13719 -3.12395 0.01831 0.00330 -3.13897 -0.00196 3.14115 3.13527 -0.00480 -0.00013 3.13992 -0.00020 -3.14074 -3.14144 0.00121 0.00038 3.14136 3.14153 -0.00067 0.00041 -3.14111 -3.14070 0.00097 -3.14156 -0.00149 -0.00119 3.13887 -0.00043 -3.14132 -3.14142 0.00088 -0.00192 3.14024 3.13960 -0.00142 -0.00044 3.14092 3.14041 -0.00142 0.00196 -3.13363 -3.14023 0.00737 -3.11115 0.03106 0.03103 -3.10994 -0.00040 3.13542 -3.14046 -0.00464 3.14071 -0.00048 -0.00064 3.14136 -0.00960 3.13332 3.13124 -0.00902 3.13978 -0.00309 -0.00107 3.13924 -3.13983 0.00193 0.00106 -3.14037 3.14089 0.00088 -0.00111 -3.14112 0.00082 -3.14138 -3.14031 0.00068 -0.00083 3.14123 3.14032 -0.00080 -0.00854 3.13447 3.13352 -0.00666 -3.14072 -0.00075 -0.00047 3.13949 0.00014 -3.14087 -3.14017 0.00200 -0.00011 3.14099 3.14131 -0.00077 0.00009 0.00067 -0.00008 -0.00002 0.00000 -0.00011 -0.00019 0.00002 -0.00005 -0.00002 -0.00016 -0.00021 -0.00047 -0.00010 -0.00008 -0.00011 -0.00042 -0.00004 0.00002 -0.00005 -0.00014 -0.00062 0.00000 0.00010 -0.00007 -0.00003 -0.00006 -0.00008 -0.00016 -0.00044 -0.00004 -0.00009 -0.00007 -0.00038 -0.00008 -0.00001 -0.00016 -0.00002 -0.00003 -0.00003 -0.00019 -0.00006 -0.00004 -0.00010 -0.00002 -0.00005 0.00015 -0.00014 -0.00001 0.00010 0.00013 -0.00010 -0.00003 0.00008 0.00016 -0.00012 -0.00004 -0.00005 -0.00012 0.00017 0.00019 -0.00011 -0.00008 -0.00005 0.00001 0.00003 -0.00026 0.00002 0.00023 0.00018 0.00003 -0.00021 -0.00004 0.00004 0.00000 -0.00014 0.00015 -0.00001 -0.00015 0.00020 -0.00005 -0.00008 -0.00015 0.00024 -0.00023 0.00012 0.00011 0.00010 -0.00010 0.00001 0.00011 -0.00005 -0.00005 -0.00008 0.00012 -0.00004 -0.00003 0.00003 -0.00001 -0.00007 0.00000 0.00008 -0.00010 0.00007 0.00002 -0.00004 0.00013 -0.00009 -0.00008 0.00008 -0.00001 -0.00017 0.00009 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00005 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0.02019 0.01715 0.00007 -0.00364 0.00089 -0.00282 0.00028 -0.00017 0.00003 -0.00042 -0.01196 -0.01138 -0.01174 -0.01116 -0.00122 -0.00254 -0.00144 -0.00275 0.00141 0.00089 0.00161 0.00110 -0.00048 0.00015 -0.00004 0.00059 0.00051 0.00072 0.00050 0.00071 -0.00034 -0.00036 -0.00034 -0.00035 -0.00328 -0.00485 -0.00328 -0.00485 -0.00043 -0.00107 -0.00101 -0.00166 0.00041 0.00020 0.00171 0.00150 -0.00074 -0.00073 -0.00022 -0.00021 0.00010 0.00045 -0.00002 -0.00001 -0.00002 -0.00010 -0.00006 -0.00002 -0.00002 -0.00002 -0.00010 -0.00006 -0.00009 -0.00004 -0.00010 -0.00004 -0.00016 -0.00001 0.00004 0.00001 -0.00004 -0.00011 0.00014 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00022 0.00005 0.00008 -0.00016 -0.00004 -0.00005 0.00002 0.00014 0.00009 -0.00003 -0.00012 -0.00001 -0.00014 0.00000 -0.00004 0.00000 0.00001 -0.00005 0.00012 -0.00019 0.00006 0.00017 0.00015 -0.00023 0.00007 0.00018 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00015 -0.00005 -0.00009 0.00000 0.00016 -0.00016 -0.00014 -0.00022 0.00035 0.00004 -0.00006 0.00002 0.00003 0.00002 -0.00004 -0.00007 0.00006 0.00001 -0.00009 0.00009 0.00000 0.00013 -0.00011 -0.00002 0.00022 -0.00013 -0.00009 0.00006 -0.00014 0.00008 0.00001 0.00003 -0.00004 0.00026 -0.00005 -0.00020 0.00004 -0.00002 -0.00003 0.00005 -0.00010 0.00005 -0.00005 0.00004 0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00014 0.00016 0.00010 -0.00013 0.00003 -0.00001 -0.00003 0.00010 0.00008 0.00008 -0.00025 -0.00005 -0.00038 -0.00015 0.00018 0.00001 0.00000 0.00005 0.00003 0.00002 0.00003 -0.00008 -0.00006 -0.00004 -0.00002 0.00014 0.00002 0.00009 -0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00003 0.00005 0.00001 0.00002 -0.00015 -0.00013 -0.00003 -0.00001 0.00006 0.00002 0.00005 0.00002 0.00018 0.00023 0.00016 0.00021 -0.00007 -0.00012 -0.00003 -0.00009 -0.00029 -0.00060 -0.00032 -0.00063 0.00004 0.00009 0.00002 0.00007 0.00009 -0.00002 0.00003 -0.00008 -0.00277 -0.00265 -0.00258 -0.00247 0.00006 -0.00012 -0.00013 -0.00030 0.00002 -0.00014 0.00019 0.00004 -0.00007 -0.00001 0.00004 0.00009 0.00002 0.00013 -0.00009 0.00002 0.00004 -0.00001 0.00015 0.00010 0.00010 0.00009 -0.00001 -0.00003 -0.00007 -0.00012 -0.00018 -0.00024 0.00002 -0.00008 0.00020 0.00009 -0.00016 -0.00010 0.00000 0.00005 2.65803 2.71049 2.64269 1.92264 1.91953 2.49556 1.96645 2.64254 1.92261 1.91985 2.49747 1.96694 2.70319 2.73577 2.66996 2.64295 2.63606 2.05696 2.67568 2.06642 2.71656 2.70485 2.84354 2.67019 2.06560 2.07016 2.61095 2.07438 2.76658 2.69714 2.69926 2.72766 2.07640 2.69006 2.68402 2.83596 2.60806 2.07982 2.65639 2.06991 2.65169 2.07321 2.07857 2.07305 2.06714 1.84919 2.08730 2.14310 2.05271 1.98064 2.09058 2.13879 2.05380 1.98023 1.85114 2.07645 2.35559 1.92386 2.20546 2.15387 1.87979 2.21599 2.18740 2.08050 2.14688 2.05581 1.92080 2.05543 2.30695 2.09223 2.05037 2.14058 2.03389 2.12392 2.12537 2.12942 2.11300 2.04075 2.18081 2.01026 2.09212 2.17859 2.04142 2.06318 2.15778 2.07795 2.04745 2.16429 2.06444 2.05446 2.06021 2.15734 2.06563 2.22298 2.01379 2.04642 2.11333 2.09310 2.07676 2.12191 2.07589 2.08539 2.15177 2.03868 2.09273 2.11457 2.11752 2.05109 2.10890 2.04668 2.12760 2.18281 2.03866 2.06172 -0.00006 3.14042 0.00040 3.14138 0.00381 -3.13744 -3.12400 0.01793 0.00315 -3.13878 -0.00194 3.14115 3.13532 -0.00477 -0.00011 3.13996 -0.00028 -3.14080 -3.14148 0.00119 0.00052 3.14138 -3.14156 -0.00070 0.00039 -3.14112 -3.14066 0.00101 -3.14152 -0.00145 -0.00119 3.13889 -0.00058 -3.14145 -3.14145 0.00086 -0.00186 3.14026 3.13966 -0.00140 -0.00025 3.14116 3.14057 -0.00121 0.00189 -3.13375 -3.14026 0.00728 -3.11144 0.03047 0.03070 -3.11057 -0.00036 3.13551 -3.14044 -0.00456 3.14079 -0.00050 -0.00061 3.14128 -0.01237 3.13066 3.12866 -0.01149 3.13984 -0.00321 -0.00120 3.13893 -3.13981 0.00179 0.00125 -3.14033 3.14083 0.00087 -0.00107 -3.14102 0.00084 -3.14125 -3.14040 0.00070 -0.00079 3.14122 3.14048 -0.00070 -0.00843 3.13456 3.13351 -0.00669 -3.14078 -0.00087 -0.00066 3.13925 0.00017 -3.14095 -3.13998 0.00209 -0.00027 3.14089 3.14131 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000117 0.007907 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.288794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 7 10 15 38 39 15 40 25 41 42 25 43 7 8 9 12 10 26 11 27 14 13 15 13 28 29 17 30 19 20 21 22 31 23 24 25 22 32 23 33 24 34 35 36 37 1.4065 1.4341 1.3985 1.0174 1.0158 1.3206 1.0406 1.3984 1.0174 1.016 1.3217 1.0409 1.4305 1.4477 1.4129 1.3986 1.395 1.0885 1.4159 1.0935 1.4376 1.4314 1.5047 1.413 1.0931 1.0955 1.3816 1.0977 1.4641 1.4272 1.4283 1.4435 1.0988 1.4235 1.4203 1.5007 1.3801 1.1006 1.4058 1.0954 1.4033 1.0971 1.1 1.097 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 15 15 38 15 25 25 41 25 7 7 8 1 1 6 6 6 10 6 6 11 1 1 8 9 9 13 7 7 13 11 11 12 10 10 17 2 2 3 19 19 20 14 14 22 23 23 24 16 16 22 16 16 23 16 16 24 17 17 19 18 18 20 18 18 21 4 4 5 1 2 2 2 3 4 4 4 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 25 25 25 10 38 39 39 40 41 42 42 43 8 9 9 6 12 12 10 26 26 11 27 27 8 14 14 13 15 15 13 28 28 12 29 29 17 30 30 3 11 11 20 21 21 22 31 31 24 25 25 22 32 32 23 33 33 24 34 34 19 35 35 20 36 36 21 37 37 5 18 18 105.9534 119.5862 122.8011 117.6082 113.4726 119.7729 122.5568 117.6699 113.4485 106.06 118.973 134.967 110.229 126.3642 123.4067 107.6958 126.97 125.3342 119.2043 122.9978 117.798 110.0617 117.7798 132.1585 119.8735 117.4811 122.6454 116.5318 121.6908 121.7773 122.0107 121.0626 116.9259 124.9563 115.1742 119.8696 124.8168 116.971 118.2122 123.6191 119.0653 117.3156 124.001 118.2917 117.7073 118.0406 123.6051 118.3543 127.3526 115.3846 117.2628 121.0824 119.9267 118.9909 121.5737 118.9453 119.481 123.2904 116.8053 119.9043 121.1557 121.3232 117.5211 120.832 117.2744 121.8936 125.0597 116.8141 118.1261 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 7 7 38 38 39 39 40 40 41 41 42 42 43 43 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 26 26 6 6 27 27 1 1 8 8 9 9 15 15 9 9 13 13 7 7 28 28 10 10 30 30 20 20 21 21 19 19 21 21 19 19 20 20 14 14 31 31 24 24 25 25 23 23 25 25 23 23 24 24 16 16 32 32 16 16 33 33 16 16 34 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 10 10 15 15 15 15 15 15 25 25 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 6 12 8 14 3 11 3 11 2 11 5 18 5 18 4 18 1 12 1 12 10 26 10 26 11 27 11 27 13 28 13 28 1 14 1 14 13 15 13 15 17 30 17 30 12 29 12 29 2 3 2 3 11 29 11 29 22 31 22 31 22 32 22 32 23 33 23 33 24 34 24 34 19 35 19 35 20 36 20 36 21 37 21 37 4 5 4 5 17 35 17 35 18 36 18 36 18 37 18 -0.0028 179.9345 0.0171 179.9834 0.2142 -179.7476 -178.9892 1.049 0.1892 -179.8495 -0.1121 179.9749 179.6377 -0.2753 -0.0076 179.9043 -0.0117 -179.9512 -179.9912 0.0693 0.022 179.9868 -180.0034 -0.0386 0.0233 -179.9725 -179.9488 0.0554 -179.998 -0.0855 -0.0684 179.844 -0.0245 -179.9843 -179.9901 0.0502 -0.1101 179.9225 179.886 -0.0815 -0.025 179.9616 179.9322 -0.0812 0.1125 -179.5435 -179.9218 0.4222 -178.2558 1.7799 1.7778 -178.1866 -0.0229 179.6466 -179.9352 -0.2657 179.9492 -0.0275 -0.0368 179.9866 -0.5502 179.526 179.4068 -0.5171 179.8964 -0.1773 -0.0613 179.8651 -179.899 0.1106 0.0607 -179.9297 179.9598 0.0505 -0.0634 -179.9728 0.0468 -179.9877 -179.9265 0.039 -0.0476 179.9792 179.9272 -0.0461 -0.4891 179.5917 179.5376 -0.3816 -179.9498 -0.0431 -0.0272 179.8795 0.0083 -179.9585 -179.9188 0.1145 -0.0066 179.9654 179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13222 0.85939 0.94843 0.87173 1.07089 1.16190 1.24926 0.21204 0.28112 0.44196 1.15907 0.83135 0.81718 0.72908 0.96142 0.97666 1.21595 0.20993 0.22236 0.56493 1.15982 0.83035 0.88711 0.79579 0.97056 1.02896 0.91817 0.10751 0.31168 0.36280 1.15907 0.83135 0.81704 0.73012 0.97397 0.97113 1.20869 0.23151 0.21331 0.55431 1.15982 0.83034 0.88805 0.79488 0.91376 1.08382 0.91779 0.05073 0.37012 0.35991 1.17423 0.81385 0.75517 0.37308 0.95233 0.90936 0.80821 -0.15127 -0.17199 0.22847 1.17430 0.81377 0.77473 0.28825 0.76324 0.98276 0.84994 0.01677 -0.01423 0.19103 1.17422 0.81404 0.74075 0.56548 0.90097 0.95449 0.81994 0.08981 0.22024 0.26308 1.17432 0.81390 0.74787 0.61363 0.91355 0.96578 0.74977 0.13456 0.24079 0.20228 1.17433 0.81384 0.77831 0.26205 0.97432 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0.23008 1.17433 0.81393 0.74880 0.54804 0.93641 0.92930 0.77288 0.07634 0.12952 0.24756 1.17435 0.81393 0.75316 0.57290 0.94670 0.93832 0.74300 0.09472 0.14620 0.20495 1.17448 0.81391 0.78554 0.25273 0.93708 0.82950 0.76967 0.04806 0.10963 0.20149 0.51377 0.21542 0.51154 0.18273 0.51688 0.22598 0.52400 0.27270 0.51719 0.24029 0.51828 0.22574 0.52041 0.24760 0.52169 0.24184 0.51952 0.23467 0.52276 0.25079 0.52539 0.27430 0.51269 0.19618 0.49571 0.18748 0.49902 0.19579 0.51919 0.28039 0.49559 0.18720 0.49882 0.19628 0.51927 0.28188 0.8863 -0.8055 1.0108 1.5672 -106.6922 -129.9413 -156.2559 57.3147 -2.5114 -0.0810 24.2709 1.0219 -25.2927 57.3147 -2.5114 -0.0810 277.2754 9.5213 -1.0831 -34.5762 -71.9060 76.3516 5.5550 1.6719 4.7712 16.1855 -21026.4579 -983.0806 -196.3019 4438.7413 -183.9948 223.5702 -4.0013 -0.7135 0.8001 -4798.4762 -5451.1779 -235.4648 -32.0814 -10.3600 -21.6904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:22,17,19,14,20,21,23,24,13,12,9,8,16,18,11,6,10,7,25,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:43ONN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s9;s7;s11s12;s10;s2s3s11;;s14;;s16;s16;s16;s17s19;s18s20;s18s21;s4s5s18;s8;s9;s12;s13;s14;s17;s19;s20;s21;s22;s23;s24;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510149 0.000000 6.363717 2.410142 0.000000 11.737890 18.222093 17.615308 0.000000 11.720759 18.211864 17.922116 2.413619 0.000000 2.327249 4.914653 4.197006 13.482274 13.726014 0.000000 1.406517 5.106989 5.045247 13.125851 13.126540 1.430515 0.000000 2.318461 6.321142 5.321408 12.300288 12.716443 1.447730 2.299600 0.000000 3.646789 3.749382 2.784139 14.869154 15.138532 1.412937 2.449677 2.642630 0.000000 1.434089 7.117100 6.472054 11.188224 11.458575 2.295609 2.267974 1.395031 3.696132 0.000000 4.191581 2.475560 2.426295 15.811004 15.904487 2.439954 2.796764 3.858233 1.415888 4.658016 0.000000 2.503424 4.324515 4.914087 14.152147 13.968670 2.491105 1.398610 3.648675 2.885797 3.632101 2.487923 0.000000 3.734395 2.911614 3.745338 15.465888 15.349666 2.818272 2.391285 4.229147 2.464269 4.615502 1.431407 1.413004 0.000000 2.458640 8.553396 7.857569 9.769169 10.127109 3.717151 3.618021 2.589352 5.100210 1.437564 6.095573 4.912819 6.001853 0.000000 5.692927 1.398464 1.320649 17.261282 17.397560 3.799164 4.301132 5.133323 2.496988 6.078634 1.504662 3.876772 2.576160 7.510753 0.000000 6.664264 13.174008 12.815637 5.193139 5.106683 8.620023 8.069513 7.628505 10.032310 6.353167 10.826127 9.008204 10.354346 5.043234 12.311563 0.000000 2.900780 9.373707 8.945702 8.849865 8.976832 4.749230 4.276926 3.835900 6.161884 2.500304 6.982362 5.373700 6.635010 1.381644 8.456102 3.871316 0.000000 9.539419 16.049420 15.627635 2.469954 2.422535 11.442516 10.943297 10.373173 12.850369 9.155774 13.688504 11.884475 13.233397 7.788508 15.167133 2.879102 6.711562 0.000000 5.210549 11.717865 11.416650 6.638591 6.522528 7.220481 6.616903 6.307344 8.633137 4.985291 9.384723 7.544131 8.891346 3.758719 10.875721 1.464130 2.484996 4.342339 0.000000 7.433427 13.900849 13.313591 4.325573 4.886473 9.162858 8.811973 8.014137 10.555695 6.867502 11.485540 9.878970 11.167244 5.457127 12.936684 1.427234 4.535689 2.464414 2.548456 0.000000 7.576372 14.036435 13.866170 4.924769 4.202714 9.677372 8.975957 8.799588 11.087070 7.468243 11.767933 9.772789 11.160361 6.248884 13.268782 1.428346 4.970234 2.455506 2.493143 2.438882 0.000000 4.343833 10.810571 10.308067 7.411569 7.636286 6.124119 5.718956 5.082426 7.530811 3.836070 8.406082 6.807723 8.078212 2.494633 9.869433 2.549545 1.443499 5.319767 1.380078 3.093035 3.804394 0.000000 8.832064 15.305739 14.707719 2.920026 3.742385 10.564799 10.214296 9.400114 11.954839 8.269990 12.891276 11.266501 12.564467 6.854795 14.341484 2.466745 5.937387 1.423545 3.828168 1.405768 2.809202 4.496155 0.000000 8.951964 15.427494 15.208230 3.756753 2.799517 11.012924 10.355112 10.077184 12.425266 8.774530 13.142175 11.172453 12.557116 7.500068 14.640298 2.471505 6.275646 1.420312 3.793306 2.818978 1.403284 5.012909 2.438180 0.000000 11.040063 17.550044 17.112612 1.398384 1.321656 12.932322 12.443899 11.842893 14.338278 10.642396 15.187340 13.380560 14.732410 9.263998 16.664332 4.378789 8.208247 1.500650 5.841072 3.860730 3.809684 6.808211 2.577423 2.508731 0.000000 3.365753 6.851269 5.489624 12.352190 12.970224 2.275125 3.358210 1.088503 3.103598 2.210742 4.470774 4.666410 5.085173 2.994705 5.558426 7.955963 4.360175 10.580545 6.738431 8.154518 9.217945 5.421849 9.500848 10.426925 12.014482 0.000000 4.534543 4.033955 2.376599 15.321138 15.740312 2.207942 3.464151 3.033467 1.093497 4.304547 2.155125 3.978437 3.441056 5.617514 2.645839 10.642842 6.804719 13.405199 9.289582 11.045552 11.772123 8.104096 12.427923 13.076600 14.876287 3.113212 0.000000 2.814087 4.985935 5.894104 14.020044 13.652707 3.483188 2.181098 4.474811 3.978859 4.161496 3.484334 1.093078 2.195030 5.263986 4.768997 8.831314 5.450627 11.678362 7.381773 9.827122 9.452409 6.831927 11.183809 10.855069 13.158938 5.539221 5.071495 0.000000 4.632070 2.602610 4.130869 16.290924 16.055572 3.913614 3.374083 5.319159 3.462992 5.634742 2.206171 2.144431 1.095484 6.987969 2.827488 11.135421 7.516140 14.007567 9.672333 12.022994 11.853486 8.951693 13.409295 13.256256 15.500585 6.180147 4.349894 2.485175 0.000000 3.426023 9.110028 8.141872 9.538103 10.157092 4.195977 4.415392 2.841117 5.481801 2.148045 6.634784 5.776463 6.741230 1.097724 7.965035 5.204613 2.150492 7.758409 4.121820 5.325804 6.532228 2.746486 6.673855 7.670791 9.186181 2.829111 5.804519 6.236988 7.775647 0.000000 2.547131 9.023351 8.880310 9.338437 9.189109 4.733150 3.945799 4.128155 6.122253 2.734214 6.738161 4.826277 6.177701 2.134338 8.240026 4.182035 1.098803 7.059357 2.717914 5.115054 5.030307 2.183119 6.477384 6.410661 8.556866 4.863868 6.905082 4.712106 6.956888 3.111676 0.000000 4.988400 11.406385 11.331883 7.303629 6.843275 7.176355 6.374154 6.456844 8.571298 5.073847 9.170879 7.131753 8.522557 4.065497 10.675003 2.176379 2.686263 4.890607 1.100607 3.492385 2.642120 2.123089 4.643119 4.044136 6.350721 7.044010 9.330127 6.823374 9.212352 4.669258 2.451587 0.000000 7.083224 13.440978 12.688659 4.962094 5.855909 8.606490 8.413808 7.367393 9.969429 6.333035 10.990217 9.576294 10.799525 4.896230 12.404372 2.190131 4.210699 3.447043 2.797397 1.095358 3.440009 2.815850 2.160694 3.914179 4.735906 7.390244 10.373960 9.644402 11.714040 4.578690 4.986505 3.875205 0.000000 7.329655 13.671588 13.686555 5.886520 4.830572 9.541041 8.698907 8.806323 10.932768 7.430883 11.492662 9.360645 10.767888 6.348660 12.997150 2.181881 4.992593 3.444419 2.689665 3.434958 1.097097 4.069420 3.906288 2.165213 4.673675 9.343135 11.696381 8.931565 11.382518 6.804370 4.810546 2.366528 4.352270 0.000000 4.955832 11.263610 10.534036 7.083000 7.655820 6.429993 6.256807 5.217292 7.799942 4.153762 8.811096 7.458696 8.647065 2.717092 10.226644 2.824622 2.173855 5.251853 2.151313 2.821687 4.230176 1.099956 4.188344 5.242371 6.680333 5.334375 8.240991 7.609762 9.584868 2.507560 3.134475 3.106396 2.179359 4.728979 0.000000 9.471536 15.873498 15.126913 2.625244 4.144205 11.049636 10.824019 9.806069 12.412640 8.772967 13.428226 11.946762 13.201339 7.337237 14.846990 3.440750 6.574871 2.203089 4.692309 2.145876 3.905613 5.139579 1.097010 3.447161 2.841663 9.789199 12.803516 11.942125 14.090260 7.000158 7.233844 5.597153 2.443601 5.002696 4.620443 0.000000 9.722787 16.139779 16.038943 4.044090 2.393759 11.855657 11.114051 10.987326 13.263274 9.655501 13.910337 11.844760 13.245783 8.431780 15.413860 3.471569 7.158189 2.153553 4.680208 3.912472 2.188110 5.969459 3.417503 1.093881 2.657210 11.390723 13.958771 11.445980 13.887851 8.670719 7.176833 4.741444 5.007479 2.521286 6.282103 4.340239 0.000000 7.510371 1.017424 2.662314 19.204739 19.220287 5.828573 6.104894 7.203440 4.582745 8.067731 3.409852 5.341447 3.928563 9.505274 2.096627 14.174301 10.360913 17.047637 12.720419 14.880915 15.048438 11.794048 16.286463 16.438111 18.548140 7.654823 4.694045 5.982831 3.556959 10.019801 10.031324 12.420265 14.399559 14.688519 12.220511 16.836625 17.155064 0.000000 6.301513 1.015780 3.325762 18.035102 17.893725 5.034964 4.937077 6.479872 4.077334 7.095280 2.675955 3.926001 2.570403 8.511550 2.127576 12.919058 9.200722 15.797619 11.455407 13.734697 13.697101 10.644163 15.132835 15.097283 17.295733 7.144358 4.588302 4.399386 1.917740 9.173031 8.739233 11.055603 13.349639 13.261731 11.187221 15.760175 15.757669 1.739205 0.000000 7.383696 2.540990 1.040630 18.650776 18.962173 5.236498 6.046815 6.353090 3.823730 7.512596 3.344473 5.811599 4.552003 8.896373 1.980360 13.855801 9.985562 16.668133 12.455193 14.351646 14.901680 11.348605 15.744766 16.246134 18.152843 6.479260 3.373458 6.739708 4.752079 9.164980 9.908605 12.359980 13.719604 14.711324 11.568516 16.156065 17.072521 2.370598 3.552177 0.000000 12.753866 19.239369 18.626399 1.017409 2.670197 14.497533 14.142612 13.309482 15.883004 12.203923 16.828261 15.164161 16.480857 10.783442 18.277848 6.190681 9.866895 3.405616 7.642257 5.342755 5.840226 8.428889 3.937085 4.594862 2.098463 13.346816 16.327481 15.021489 17.301799 10.538306 10.347255 8.280346 5.959842 6.754327 8.092708 3.580081 4.711065 20.222131 19.050079 19.661202 0.000000 11.354246 17.787640 17.064435 1.015951 3.327106 12.980054 12.720690 11.743447 14.347136 10.698464 15.349599 13.811182 15.088343 9.264821 16.775554 5.022079 8.453484 2.666160 6.405944 3.934599 5.040119 7.010802 2.577959 4.075275 2.125248 11.720829 14.741066 13.754834 15.955505 8.937298 9.044527 7.191269 4.378075 6.082256 6.550198 1.937850 4.589892 18.756032 17.652692 18.093811 1.739906 0.000000 12.746043 19.242134 18.924802 2.546203 1.040888 14.730763 14.152316 13.698021 16.142417 12.456033 16.925964 15.005214 16.384097 11.109671 18.416692 6.112246 9.983211 3.340745 7.541396 5.790275 5.242671 8.625401 4.553112 3.839390 1.981178 13.921081 16.726666 14.693419 17.094594 11.098913 10.218944 7.882306 6.705831 5.861456 8.591997 4.771442 3.391995 20.249457 18.930303 19.965233 2.381278 3.557068 0.000000 1.3646291 0.0429117 0.0416038 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 11571 LenP2D= 36422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1065.26756447831 -1065.40962582142 -0.142061343112 -1065.50532284255 -0.095697021131 -1062.83620965223 2.669113190318 -1065.20390593223 -2.367696279996 -1065.61323931654 -0.409333384311 -1065.68182756409 -0.068588247546 -1065.69776331114 -0.015935747057 -1065.70000205921 -0.002238748066 -1065.70023904034 -0.000236981132 -1065.70025267226 -0.000013631922 -1065.70029293031 -0.000040258046 -1065.70029542473 -0.000002494418 -1065.70029180623 0.000003618498 -1065.70030059821 -0.000008791980 -1065.70030084729 -0.000000249081 -1065.70030085233 -0.000000005044 -1065.70030085248 -0.000000000150 -1065.70030085254 -0.000000000054 -1065.70030085255 -0.000000000012 -1065.70030085 20 1.062079742414e+03 -6.012698089348e+03 2.119121422969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. 3.48713775e-01 -3.16908417e-01 3.97678018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021996135 0.044579281 0.005089301 -0.004226871 0.016563018 0.001990624 -0.013332503 -0.006833069 -0.000753274 0.010538761 -0.013248782 0.003477032 0.010255018 0.011873248 -0.001613615 0.022510421 -0.015027405 -0.001445444 0.020163359 0.031293698 0.003741392 0.004405953 -0.020234523 -0.002574571 -0.007079962 -0.009121964 -0.001015023 -0.014967346 -0.040716817 -0.005412679 0.003160523 -0.006593500 -0.000565452 -0.004969541 0.002342873 0.000179080 -0.011493454 0.019887964 0.002097278 -0.003541064 -0.004795116 -0.000422935 0.030523952 -0.017406870 -0.002060339 0.050624016 0.004998218 0.001763575 -0.022460972 0.009292492 0.002030698 -0.010044877 -0.009439078 0.000994966 -0.028432390 0.015003281 0.001638358 -0.017201385 -0.022788284 0.003204712 -0.019037210 0.012466471 -0.001328026 0.032419136 -0.009585515 -0.001537769 0.013862699 -0.009205857 0.002224111 0.004749259 0.020095114 -0.004089504 -0.034671552 0.003950400 -0.003085839 -0.001706114 -0.003745061 -0.000433748 0.008903093 -0.002192099 -0.000169449 -0.003022486 0.005780123 0.000620171 0.006048106 0.002925132 0.000369418 0.001827362 -0.005988075 -0.000724306 0.003268688 0.006658770 0.000859653 0.003860457 0.007010461 -0.000803492 0.007412118 -0.001101345 0.001174906 0.004387881 0.004378684 -0.000593029 -0.004326304 -0.008044501 -0.001419583 -0.005127442 -0.005832690 0.001154628 -0.009097533 -0.001922646 -0.000223377 0.001089435 -0.002914654 -0.000315029 -0.002613985 0.003883186 0.000422606 0.013575391 -0.009175434 -0.000933094 -0.001957375 0.002216712 -0.000557983 0.003708232 -0.002664950 0.000806780 -0.015987357 0.003379105 -0.001761729 0.050624016 0.012516284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.73090101848 -1065.73091756137 -0.000016542887 -1065.73091742888 0.000000132491 -1065.73091764406 -0.000000215179 -1065.73091769370 -0.000000049643 -1065.73091769992 -0.000000006216 -1065.73091770017 -0.000000000253 -1065.73091770020 -0.000000000034 -1065.73091770024 -0.000000000034 -1065.73091770 9 1.060413985433e+03 -5.954574957782e+03 2.091232648994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824218 -14.017613 -14.016981 -13.963170 -13.961235 -9.979803 -9.979032 -9.971094 -9.965414 -9.922908 -9.921341 -9.920907 -9.920591 -9.919646 -9.919524 -9.917606 -9.917545 -9.915341 -9.914092 -9.913355 -9.912571 -9.912112 -9.906869 -9.906159 -9.901577 -1.012610 -0.867699 -0.866987 -0.786336 -0.785535 -0.773613 -0.772326 -0.752753 -0.734054 -0.714717 -0.690588 -0.680548 -0.677464 -0.649182 -0.606504 -0.586691 -0.568334 -0.556473 -0.543941 -0.531830 -0.526641 -0.511756 -0.501766 -0.496237 -0.492135 -0.475799 -0.467571 -0.455814 -0.445825 -0.430109 -0.422079 -0.412066 -0.404645 -0.402053 -0.395726 -0.388851 -0.380910 -0.375228 -0.372996 -0.360603 -0.355801 -0.349896 -0.349060 -0.336882 -0.335617 -0.326379 -0.323280 -0.314120 -0.309354 -0.300060 -0.297623 -0.291787 -0.271365 -0.251771 -0.232096 -0.222979 -0.217004 -0.204825 -0.203821 -0.200285 -0.194801 -0.175132 -0.102623 -0.058307 -0.056190 -0.041093 -0.027191 0.001160 0.032897 0.039203 0.040953 0.045474 0.051419 0.064473 0.078995 0.081203 0.089160 0.099299 0.102267 0.110548 0.116913 0.119434 0.120173 0.121366 0.128693 0.135700 0.145088 0.152189 0.156073 0.165770 0.174658 0.175616 0.184164 0.190682 0.194394 0.200361 0.205207 0.215678 0.227413 0.240147 0.245244 0.251348 0.253141 0.254151 0.258460 0.261562 0.269726 0.273775 0.274590 0.277606 0.280322 0.283686 0.289090 0.296128 0.304043 0.307353 0.313697 0.315844 0.324674 0.328213 0.334601 0.338293 0.341097 0.345238 0.348960 0.352612 0.354021 0.365702 0.366048 0.370867 0.374775 0.376649 0.378971 0.384795 0.390175 0.391696 0.397314 0.401481 0.402643 0.402912 0.406367 0.413861 0.423350 0.425433 0.427141 0.431337 0.432711 0.436351 0.443288 0.446600 0.452943 0.464014 0.466351 0.474691 0.488113 0.491033 0.495116 0.497910 0.505560 0.520326 0.526089 0.527349 0.529594 0.541199 0.544113 0.556806 0.570658 0.587087 0.600567 0.603151 0.606317 0.607277 0.624236 0.632246 0.648027 0.659623 0.666750 0.676972 0.687700 0.703583 0.708317 0.713415 0.740394 0.754241 0.769805 0.771942 0.778084 0.791189 0.815176 0.827421 0.862247 0.874076 0.883775 0.902796 0.913382 0.915541 0.920892 0.937920 0.941712 0.953776 0.960105 0.970559 0.977378 0.995539 1.003711 1.005835 1.023723 1.034787 1.045703 1.054678 1.061669 1.077269 1.079369 1.097722 1.109828 1.130884 1.144228 1.157645 1.192091 1.223198 1.244833 1.247217 1.288129 1.312589 1.318920 1.327732 1.337749 1.350288 1.374058 1.394642 1.440190 1.443982 1.479574 1.502749 1.517418 1.766326 22.256104 22.354726 22.430611 22.478284 22.503544 22.515626 22.555878 22.565112 22.573338 22.597653 22.626588 22.652920 22.664135 22.718849 22.739369 22.745075 22.759238 22.765766 22.789856 22.792904 31.446523 31.447501 31.553435 31.555372 41.534024 29.115831 22.046620 22.046600 22.047801 22.047813 15.957954 15.957865 15.955306 15.953358 15.954941 15.954520 15.954709 15.952613 15.955383 15.953995 15.954459 15.954498 15.955059 15.954045 15.954746 15.953549 15.954232 15.954221 15.953348 15.953693 2.471173 1.856622 1.856083 1.606617 1.561913 1.978992 1.990518 1.635139 1.648520 1.605342 1.713925 1.629661 1.662099 1.663342 1.573393 1.703370 1.609353 1.407674 1.529622 1.746328 1.528861 1.496529 1.271283 1.323917 1.364821 1.317331 1.441447 1.412343 1.545339 1.329131 1.445894 1.390889 1.480406 1.369038 1.321908 1.365133 1.505891 1.249973 1.396278 1.580860 1.032980 1.152359 1.382078 1.850574 1.650976 1.076636 1.367501 1.477988 1.130734 1.622300 1.504629 1.315452 1.278967 1.169129 1.139671 1.366946 1.490367 1.814184 1.813797 1.619096 1.647996 1.318514 1.429097 1.543682 1.681971 1.386365 1.552486 1.642329 1.875491 1.411044 1.323253 1.768218 1.478032 1.937167 1.172568 1.258874 1.244675 1.315499 1.350247 1.118370 1.413742 1.749266 1.589806 1.657572 1.210251 1.157074 1.666507 1.717206 1.269464 1.252166 1.452131 1.488752 1.766442 1.362428 1.263849 1.808264 2.090128 1.394427 1.862415 1.724428 1.234217 1.168054 1.289064 1.275597 1.241628 1.279719 1.461031 1.552399 1.313898 1.344555 1.469025 1.236198 1.365744 1.162258 1.522211 1.556749 1.377847 1.440082 1.682972 1.732994 1.686626 1.448596 1.376043 1.390638 1.637547 1.870374 2.047348 1.464831 1.475764 2.060039 1.823575 1.575927 1.468912 1.744989 1.755427 1.827328 1.946617 2.144161 1.613329 1.641169 2.018552 2.072598 2.145190 1.899367 1.547677 2.163713 2.142773 2.128954 1.505916 2.131752 2.275097 2.198059 1.582263 2.530166 2.622142 1.738866 1.598231 2.716683 1.599429 2.326282 2.282598 1.550088 1.909043 2.205492 1.791793 2.296393 2.738282 2.492901 2.481952 1.997675 2.873380 1.963930 2.569985 2.918615 2.700784 2.433439 2.563116 2.739978 2.239454 2.463243 2.674996 2.337757 2.517700 2.202145 2.339081 2.687074 2.588698 2.541511 2.367369 2.517209 2.488617 2.657288 2.717920 2.941389 3.009337 2.817714 3.015894 2.890608 2.935343 2.994719 2.983369 2.954458 2.928410 2.942405 2.955205 2.941564 3.004238 2.915895 3.002976 2.834374 2.812733 2.669495 2.856497 2.795271 2.855866 2.836630 2.923328 2.958709 3.062135 2.691512 2.710150 2.759485 2.824498 3.097799 3.236195 2.868176 2.919774 2.868550 2.926146 2.786293 2.927889 3.007383 2.923938 3.734128 3.536321 5.457476 57.412505 57.410871 57.408404 57.406288 57.412304 57.410216 57.404863 57.406929 57.407451 57.404844 57.400257 57.394043 57.388866 57.398353 57.395447 57.398576 57.395502 57.392293 57.381900 57.380904 80.073025 80.073041 80.068120 80.068105 105.842175 1.060413985433D+03 PT5192S 2017-05-18T11:15:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.228933 -0.687929 -0.372750 -0.690511 -0.369235 0.308557 0.159433 -0.543014 -0.556440 0.418109 0.425629 -0.399314 -0.348754 -0.396079 0.057694 0.526116 -0.219959 0.391196 -0.351856 -0.436217 -0.425433 -0.183863 -0.377110 -0.388228 0.077904 0.270814 0.305727 0.257134 0.203302 0.242520 0.255979 0.231996 0.236471 0.245811 0.226443 0.200311 0.291124 0.316804 0.305185 0.200416 0.317209 0.304893 0.198847 0.00000 -9.97980 -9.97903 -9.97109 -9.96541 -9.92291 -9.92134 -9.92091 -9.92059 -9.91965 -9.91952 -9.91761 -9.91754 -9.91534 -9.91409 -9.91336 -9.91257 -9.91211 -9.90687 -9.90616 -9.90158 -1.01261 -0.86770 -0.86699 -0.78634 -0.78554 -0.77361 -0.77233 -0.75275 -0.73405 -0.71472 -0.69059 -0.68055 -0.67746 -0.64918 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85927 0.95357 0.90641 1.05684 1.11065 1.25198 0.25322 0.29864 0.46053 1.15908 0.83136 0.81728 0.73044 0.96753 0.96735 1.21199 0.21237 0.19954 0.56608 1.15980 0.83040 0.88423 0.79557 0.98173 1.01428 0.92210 0.13308 0.29947 0.36858 1.15908 0.83136 0.81719 0.73055 0.97515 0.95939 1.21242 0.22003 0.19182 0.56644 1.15981 0.83038 0.88536 0.79668 0.93798 1.05940 0.91723 0.07460 0.35704 0.36616 1.17431 0.81392 0.75368 0.40886 0.93959 0.89148 0.80104 -0.14845 -0.17967 0.23799 1.17440 0.81383 0.77247 0.33304 0.74627 0.97199 0.83186 0.02328 -0.04011 0.20020 1.17428 0.81408 0.74131 0.57680 0.88784 0.94815 0.80859 0.07994 0.21559 0.26729 1.17435 0.81390 0.74766 0.63066 0.91212 0.96301 0.74091 0.11224 0.24016 0.20848 1.17448 0.81386 0.77772 0.33507 0.96148 0.72656 0.83596 -0.13196 -0.11905 0.21088 1.17435 0.81395 0.75432 0.44119 0.89228 0.91660 0.79518 -0.07638 -0.30698 0.22849 1.17431 0.81412 0.74522 0.55525 0.91337 0.93667 0.78988 0.05977 0.16046 0.24636 1.17437 0.81407 0.74800 0.56079 0.91597 0.91988 0.77526 0.09678 0.05221 0.26583 1.17433 0.81401 0.74905 0.55851 0.90354 0.94106 0.78411 0.07727 0.13400 0.26247 1.17452 0.81399 0.78255 0.26855 0.89546 0.85858 0.75966 0.10647 0.06796 0.20495 1.17439 0.81393 0.75931 0.41506 0.91473 0.91952 0.76187 -0.13190 -0.36340 0.20707 1.17441 0.81401 0.75888 0.51128 0.91621 0.94292 0.74270 0.01649 0.08721 0.22970 1.17437 0.81394 0.75708 0.44510 0.89062 0.92662 0.78094 -0.08605 -0.26884 0.22119 1.17440 0.81394 0.75480 0.55516 0.91459 0.93659 0.75026 0.03064 0.16028 0.25669 1.17436 0.81398 0.74830 0.57101 0.92409 0.92686 0.76464 0.12643 0.13768 0.24287 1.17439 0.81399 0.75062 0.57017 0.92903 0.92767 0.75420 0.08827 0.14477 0.25706 1.17440 0.81400 0.75534 0.51649 0.91809 0.93366 0.75664 0.01874 0.06820 0.23986 1.17437 0.81398 0.74772 0.56084 0.92415 0.92389 0.76656 0.06844 0.09853 0.26095 1.17439 0.81395 0.75247 0.59434 0.93926 0.94234 0.72816 0.07389 0.15138 0.21209 1.17452 0.81401 0.78359 0.25841 0.91633 0.83754 0.76079 0.08208 0.08604 0.20595 0.51019 0.22110 0.50581 0.18371 0.51204 0.23615 0.52013 0.28839 0.51282 0.24817 0.51222 0.23449 0.51552 0.25703 0.51798 0.25955 0.51566 0.25369 0.51695 0.26652 0.52036 0.29191 0.50763 0.19875 0.49432 0.19123 0.49590 0.19242 0.50610 0.28035 0.49420 0.19076 0.49568 0.19247 0.50611 0.28151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283487 -0.663014 -0.389227 -0.663430 -0.384650 0.307260 0.172773 -0.513867 -0.543487 0.414985 0.366983 -0.395390 -0.323169 -0.398347 0.067316 0.529415 -0.193799 0.345027 -0.347354 -0.430227 -0.410163 -0.195401 -0.339428 -0.382256 0.080747 0.268715 0.310482 0.251811 0.191485 0.239011 0.253291 0.227452 0.222478 0.230646 0.216532 0.187726 0.293611 0.314448 0.311687 0.213550 0.315037 0.311848 0.212382 0.00000 2.37687961e-01 -4.11243264e-01 2.92526578e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6041 -1.0453 0.0744 1.2096 -87.8513 -129.0922 -158.3968 55.0263 0.9257 -0.2841 37.2621 -3.9788 -33.2834 55.0263 0.9257 -0.2841 153.7349 6.9404 -6.3376 -7.0313 -62.9515 4.9133 6.2096 3.6850 -1.4593 0.8531 -19224.7206 -1033.7144 -171.9905 4187.9074 77.2746 227.5988 0.8092 20.2200 3.0738 -4920.2142 -5680.1054 -250.7622 -4.7919 10.3389 -35.7205 0 -1065.7309177 4.985E-9 2.13E-4 27.7034879,-2.9581263,-24.7453616,40.9107272,0.6882712,-0.2111927 C01 [X(C20H18N4O1)] 0.237688 -0.4112433 0.0292527 @ 0.000180082 0.000668770 -0.000007250 0.000095633 -0.000168729 0.000005116 0.000317730 0.000190335 -0.000046555 -0.000252229 0.000089975 0.000037194 -0.000227852 -0.000273860 0.000070619 -0.000318544 0.000265623 0.000011397 0.000593651 -0.000424428 -0.000028248 -0.000124510 0.000539932 -0.000070293 0.000007874 -0.000092278 0.000129342 -0.000249329 -0.001085543 0.000097963 -0.000514127 0.000602477 -0.000005949 -0.000322664 0.000035393 -0.000000964 0.000654823 -0.000484765 0.000025115 0.000232852 -0.000058498 -0.000021374 -0.000154409 -0.000094048 -0.000117293 -0.000212003 -0.000228322 0.000053248 -0.000104315 0.000023440 -0.000059825 0.000454131 -0.000207777 0.000086426 -0.000063142 -0.000110353 -0.000025655 0.000319177 0.000289670 -0.000044612 -0.000161308 0.000059133 -0.000093114 -0.000052576 0.000021513 0.000058299 -0.000432592 0.000204996 -0.000010118 0.000007479 -0.000039861 0.000018841 0.000217330 0.000147967 -0.000230156 0.000015294 0.000036920 0.000002585 -0.000029271 0.000042959 -0.000020552 0.000045949 -0.000059916 0.000000042 -0.000079661 0.000020590 -0.000086271 -0.000099625 0.000106027 -0.000004416 0.000031453 -0.000082341 -0.000006027 0.000071359 -0.000039792 0.000024550 -0.000032675 0.000012279 0.000041825 0.000011555 -0.000070992 0.000031081 -0.000014738 0.000039969 -0.000026191 0.000135151 0.000060163 0.000036422 0.000047075 0.000010508 0.000011879 -0.000013156 0.000083582 -0.000019615 -0.000064723 -0.000031367 0.000126161 -0.000190581 -0.000035560 0.000042715 0.000058163 -0.000075342 0.000005831 0.000016563 0.000038936 -0.000000621 0.000200707 0.000072615 0.000008449 312.2401999999998 AuxInfo=1/0/N:22,17,19,14,20,21,23,24,13,12,9,8,16,18,11,6,10,7,25,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:43ONN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s9;s7;s11s12;s10;s2s3s11;;s14;;s16;s16;s16;s17s19;s18s20;s18s21;s4s5s18;s8;s9;s12;s13;s14;s17;s19;s20;s21;s22;s23;s24;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000052606 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2401999999998 0 1 AuxInfo=1/0/N:22,17,19,14,20,21,23,24,13,12,9,8,16,18,11,6,10,7,25,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:43ONN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s9;s7;s11s12;s10;s2s3s11;;s14;;s16;s16;s16;s17s19;s18s20;s18s21;s4s5s18;s8;s9;s12;s13;s14;s17;s19;s20;s21;s22;s23;s24;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31341.inp" -scrdir="/scratch/" chk=000052606-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 000052606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001080 0.000214 0.144935 0.019788 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.592614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.1974107100 286 672 286 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:22,17,19,14,20,21,23,24,13,12,9,8,16,18,11,6,10,7,25,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:43ONN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s9;s7;s11s12;s10;s2s3s11;;s14;;s16;s16;s16;s17s19;s18s20;s18s21;s4s5s18;s8;s9;s12;s13;s14;s17;s19;s20;s21;s22;s23;s24;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510149 0.000000 6.363717 2.410142 0.000000 11.737891 18.222094 17.615308 0.000000 11.720759 18.211864 17.922115 2.413619 0.000000 2.327248 4.914654 4.197006 13.482274 13.726013 0.000000 1.406516 5.106989 5.045247 13.125851 13.126540 1.430515 0.000000 2.318460 6.321142 5.321409 12.300287 12.716443 1.447730 2.299600 0.000000 3.646789 3.749382 2.784139 14.869155 15.138532 1.412937 2.449677 2.642630 0.000000 1.434088 7.117099 6.472054 11.188224 11.458575 2.295609 2.267973 1.395031 3.696132 0.000000 4.191580 2.475560 2.426295 15.811004 15.904487 2.439954 2.796764 3.858232 1.415888 4.658016 0.000000 2.503425 4.324515 4.914087 14.152147 13.968670 2.491106 1.398611 3.648675 2.885797 3.632100 2.487923 0.000000 3.734396 2.911614 3.745338 15.465888 15.349666 2.818272 2.391285 4.229147 2.464269 4.615502 1.431407 1.413005 0.000000 2.458641 8.553397 7.857569 9.769170 10.127109 3.717151 3.618022 2.589352 5.100210 1.437564 6.095573 4.912819 6.001853 0.000000 5.692927 1.398464 1.320649 17.261282 17.397560 3.799164 4.301132 5.133324 2.496988 6.078634 1.504662 3.876772 2.576160 7.510753 0.000000 6.664264 13.174009 12.815638 5.193139 5.106682 8.620023 8.069513 7.628505 10.032311 6.353168 10.826128 9.008204 10.354346 5.043235 12.311564 0.000000 2.900780 9.373707 8.945702 8.849866 8.976832 4.749230 4.276926 3.835900 6.161885 2.500304 6.982362 5.373700 6.635010 1.381644 8.456101 3.871316 0.000000 9.539419 16.049420 15.627635 2.469954 2.422535 11.442516 10.943297 10.373173 12.850370 9.155774 13.688504 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4.985935 5.894104 14.020045 13.652707 3.483188 2.181098 4.474811 3.978858 4.161496 3.484334 1.093078 2.195029 5.263987 4.768997 8.831315 5.450627 11.678363 7.381774 9.827122 9.452409 6.831927 11.183809 10.855069 13.158938 5.539222 5.071494 0.000000 4.632070 2.602610 4.130868 16.290924 16.055572 3.913615 3.374083 5.319160 3.462992 5.634742 2.206171 2.144431 1.095484 6.987969 2.827488 11.135421 7.516140 14.007568 9.672333 12.022994 11.853486 8.951693 13.409295 13.256257 15.500585 6.180147 4.349893 2.485175 0.000000 3.426023 9.110027 8.141872 9.538104 10.157092 4.195976 4.415391 2.841117 5.481801 2.148045 6.634784 5.776463 6.741230 1.097723 7.965035 5.204614 2.150493 7.758410 4.121820 5.325805 6.532228 2.746486 6.673855 7.670791 9.186181 2.829111 5.804518 6.236988 7.775647 0.000000 2.547131 9.023351 8.880309 9.338437 9.189109 4.733150 3.945798 4.128154 6.122253 2.734214 6.738160 4.826277 6.177701 2.134338 8.240026 4.182035 1.098802 7.059357 2.717915 5.115054 5.030307 2.183118 6.477384 6.410661 8.556866 4.863867 6.905081 4.712106 6.956889 3.111675 0.000000 4.988399 11.406385 11.331882 7.303629 6.843275 7.176354 6.374153 6.456843 8.571298 5.073847 9.170879 7.131753 8.522557 4.065497 10.675003 2.176380 2.686263 4.890607 1.100607 3.492385 2.642120 2.123089 4.643119 4.044136 6.350722 7.044010 9.330126 6.823374 9.212352 4.669258 2.451587 0.000000 7.083224 13.440978 12.688659 4.962095 5.855909 8.606489 8.413808 7.367392 9.969429 6.333035 10.990216 9.576294 10.799525 4.896230 12.404372 2.190130 4.210699 3.447044 2.797396 1.095358 3.440010 2.815850 2.160694 3.914179 4.735906 7.390244 10.373959 9.644402 11.714040 4.578690 4.986505 3.875205 0.000000 7.329656 13.671589 13.686555 5.886520 4.830571 9.541041 8.698907 8.806324 10.932769 7.430884 11.492662 9.360645 10.767888 6.348661 12.997151 2.181881 4.992594 3.444419 2.689665 3.434958 1.097097 4.069421 3.906288 2.165213 4.673674 9.343136 11.696381 8.931566 11.382518 6.804371 4.810547 2.366529 4.352271 0.000000 4.955832 11.263610 10.534037 7.083000 7.655820 6.429993 6.256807 5.217293 7.799943 4.153763 8.811096 7.458696 8.647065 2.717093 10.226644 2.824622 2.173855 5.251853 2.151313 2.821686 4.230176 1.099956 4.188343 5.242371 6.680332 5.334375 8.240991 7.609762 9.584868 2.507560 3.134475 3.106396 2.179359 4.728979 0.000000 9.471536 15.873498 15.126913 2.625244 4.144205 11.049636 10.824019 9.806069 12.412641 8.772968 13.428225 11.946762 13.201339 7.337237 14.846990 3.440749 6.574872 2.203089 4.692309 2.145876 3.905613 5.139580 1.097009 3.447161 2.841662 9.789199 12.803515 11.942126 14.090260 7.000159 7.233844 5.597153 2.443601 5.002696 4.620443 0.000000 9.722787 16.139779 16.038943 4.044091 2.393759 11.855656 11.114050 10.987325 13.263274 9.655501 13.910337 11.844760 13.245783 8.431780 15.413860 3.471568 7.158188 2.153552 4.680207 3.912472 2.188110 5.969459 3.417503 1.093881 2.657210 11.390723 13.958770 11.445981 13.887851 8.670719 7.176833 4.741444 5.007479 2.521285 6.282102 4.340238 0.000000 7.510371 1.017423 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9.908604 12.359980 13.719604 14.711325 11.568517 16.156065 17.072521 2.370599 3.552177 0.000000 12.753866 19.239369 18.626398 1.017409 2.670196 14.497533 14.142612 13.309481 15.883004 12.203923 16.828261 15.164161 16.480856 10.783442 18.277848 6.190680 9.866894 3.405615 7.642256 5.342755 5.840226 8.428889 3.937084 4.594862 2.098463 13.346816 16.327481 15.021489 17.301799 10.538305 10.347254 8.280346 5.959842 6.754326 8.092707 3.580080 4.711064 20.222130 19.050079 19.661202 0.000000 11.354245 17.787640 17.064434 1.015950 3.327105 12.980053 12.720689 11.743446 14.347136 10.698464 15.349598 13.811181 15.088343 9.264820 16.775554 5.022078 8.453484 2.666160 6.405943 3.934599 5.040119 7.010802 2.577959 4.075274 2.125248 11.720828 14.741065 13.754834 15.955505 8.937298 9.044527 7.191269 4.378075 6.082256 6.550197 1.937849 4.589891 18.756031 17.652692 18.093810 1.739906 0.000000 12.746043 19.242134 18.924801 2.546203 1.040888 14.730762 14.152316 13.698021 16.142417 12.456033 16.925964 15.005214 16.384097 11.109671 18.416692 6.112245 9.983211 3.340745 7.541395 5.790275 5.242671 8.625401 4.553113 3.839390 1.981178 13.921081 16.726666 14.693419 17.094594 11.098914 10.218944 7.882306 6.705831 5.861455 8.591996 4.771441 3.391995 20.249456 18.930303 19.965233 2.381278 3.557068 0.000000 C20H18N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:22,17,19,14,20,21,23,24,13,12,9,8,16,18,11,6,10,7,25,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:43ONN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s9;s7;s11s12;s10;s2s3s11;;s14;;s16;s16;s16;s17s19;s18s20;s18s21;s4s5s18;s8;s9;s12;s13;s14;s17;s19;s20;s21;s22;s23;s24;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3646290 0.0429117 0.0416038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 11571 LenP2D= 36422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1065.32755190377 -1065.45944990950 -0.131898005729 -1065.54998157436 -0.090531664862 -1062.99403396411 2.555947610249 -1065.24284492764 -2.248810963533 -1065.65047908718 -0.407634159536 -1065.71078382022 -0.060304733040 -1065.72879715989 -0.018013339670 -1065.73060458846 -0.001807428565 -1065.73083660677 -0.000232018314 -1065.73085189399 -0.000015287223 -1065.73085720136 -0.000005307370 -1065.73091988986 -0.000062688496 -1065.73091994137 -0.000000051517 -1065.73092014516 -0.000000203781 -1065.73092027573 -0.000000130573 -1065.73092030279 -0.000000027062 -1065.73092030356 -0.000000000768 -1065.73092030366 -0.000000000106 -1065.73092030370 -0.000000000038 -1065.73092030 20 1.060413962361e+03 -5.954574920175e+03 2.091232626801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035144. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.59D+03 6.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 7.35D+02 3.67D+00. 129 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.41D+00 1.67D-01. 129 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.40D-03 2.85D-03. 105 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.82D-07 4.49D-05. 18 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.80D-11 4.99D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 4.12D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 641 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 411.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 890.357 -36.167 247.348 0.045 0.101 97.922 1653.945 -201.894 605.931 0.507 0.336 145.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3603.700S 2017-05-18T11:31:08.000+02:00 -18.82422 -14.01761 -14.01698 -13.96317 -13.96124 -9.97980 -9.97903 -9.97109 -9.96541 -9.92291 -9.92134 -9.92091 -9.92059 -9.91965 -9.91952 -9.91761 -9.91755 -9.91534 -9.91409 -9.91335 -9.91257 -9.91211 -9.90687 -9.90616 -9.90158 -1.01261 -0.86770 -0.86699 -0.78634 -0.78554 -0.77361 -0.77233 -0.75275 -0.73405 -0.71472 -0.69059 -0.68055 -0.67746 -0.64918 -0.60650 -0.58669 -0.56833 -0.55647 -0.54394 -0.53183 -0.52664 -0.51176 -0.50177 -0.49624 -0.49214 -0.47580 -0.46757 -0.45581 -0.44583 -0.43011 -0.42208 -0.41207 -0.40465 -0.40205 -0.39573 -0.38885 -0.38091 -0.37523 -0.37300 -0.36060 -0.35580 -0.34990 -0.34906 -0.33688 -0.33562 -0.32638 -0.32328 -0.31412 -0.30935 -0.30006 -0.29762 -0.29179 -0.27137 -0.25177 -0.23210 -0.22298 -0.21700 -0.20483 -0.20382 -0.20028 -0.19480 -0.17513 -0.10262 -0.05831 -0.05619 -0.04109 -0.02719 0.00116 0.03290 0.03920 0.04095 0.04547 0.05142 0.06447 0.07900 0.08120 0.08916 0.09930 0.10227 0.11055 0.11691 0.11943 0.12017 0.12137 0.12869 0.13570 0.14509 0.15219 0.15607 0.16577 0.17466 0.17562 0.18416 0.19068 0.19439 0.20036 0.20521 0.21568 0.22741 0.24015 0.24524 0.25135 0.25314 0.25415 0.25846 0.26156 0.26973 0.27377 0.27459 0.27761 0.28032 0.28369 0.28909 0.29613 0.30404 0.30735 0.31370 0.31584 0.32467 0.32821 0.33460 0.33829 0.34110 0.34524 0.34896 0.35261 0.35402 0.36570 0.36605 0.37087 0.37477 0.37665 0.37897 0.38479 0.39017 0.39169 0.39731 0.40148 0.40264 0.40291 0.40637 0.41386 0.42335 0.42543 0.42714 0.43134 0.43271 0.43635 0.44329 0.44660 0.45294 0.46401 0.46635 0.47469 0.48811 0.49103 0.49512 0.49791 0.50556 0.52033 0.52609 0.52735 0.52959 0.54120 0.54411 0.55680 0.57066 0.58709 0.60057 0.60315 0.60632 0.60728 0.62424 0.63225 0.64803 0.65962 0.66675 0.67697 0.68770 0.70358 0.70832 0.71342 0.74039 0.75424 0.76981 0.77194 0.77808 0.79119 0.81518 0.82742 0.86225 0.87407 0.88378 0.90280 0.91338 0.91554 0.92089 0.93792 0.94171 0.95378 0.96010 0.97056 0.97738 0.99554 1.00371 1.00583 1.02372 1.03479 1.04570 1.05468 1.06167 1.07727 1.07937 1.09772 1.10983 1.13088 1.14423 1.15765 1.19209 1.22320 1.24483 1.24722 1.28813 1.31259 1.31892 1.32773 1.33775 1.35028 1.37406 1.39464 1.44019 1.44398 1.47957 1.50275 1.51742 1.76633 22.25610 22.35473 22.43061 22.47828 22.50354 22.51563 22.55588 22.56511 22.57334 22.59765 22.62659 22.65292 22.66414 22.71885 22.73937 22.74508 22.75924 22.76577 22.78986 22.79290 31.44652 31.44750 31.55343 31.55537 41.53402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283493 -0.663016 -0.389227 -0.663434 -0.384654 0.307242 0.172807 -0.513869 -0.543485 0.414990 0.366983 -0.395407 -0.323158 -0.398354 0.067314 0.529417 -0.193802 0.345008 -0.347353 -0.430245 -0.410153 -0.195402 -0.339412 -0.382269 0.080760 0.268716 0.310482 0.251813 0.191483 0.239013 0.253294 0.227452 0.222484 0.230646 0.216531 0.187726 0.293618 0.314448 0.311689 0.213550 0.315038 0.311850 0.212382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C C C C C C C C C C C C C -0.283493 -0.036879 -0.175677 -0.036546 -0.172272 0.307242 0.172807 -0.245153 -0.233003 0.414990 0.366983 -0.143595 -0.131675 -0.159342 0.067314 0.529417 0.059493 0.345008 -0.119901 -0.207761 -0.179508 0.021129 -0.151686 -0.088651 0.080760 0.00000 2.34552397e-01 -4.13154374e-01 2.76149182e-02 8.90356733e+02 -3.61667082e+01 2.47348339e+02 4.45421649e-02 1.00774946e-01 9.79216708e+01 -67.3900 -58.8636 -0.0016 -0.0007 0.0012 0.5826 1.4647 10.4563 16.3709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.3893 -58.8517 16.3048 22.8348 28.8653 42.3471 76.2431 93.7642 137.7273 138.6117 155.6390 187.9092 225.2347 233.4864 235.1957 282.9125 296.9911 325.9109 338.0544 348.7890 353.7419 364.3503 379.0757 402.4680 415.4797 441.7591 444.5126 448.8494 462.3274 484.0251 490.8629 506.1998 531.3559 548.8770 558.4460 583.1122 594.3362 636.5266 642.0313 649.0092 687.4290 717.6956 720.5034 730.2796 751.2531 753.5873 796.9076 806.8861 810.3546 815.8263 823.0981 827.4671 846.0409 847.9099 875.2030 887.0309 908.8277 924.5331 926.3597 934.2637 948.9797 957.9174 1001.8977 1005.3743 1014.0246 1030.9604 1037.2387 1072.2707 1072.9934 1091.9427 1116.0378 1121.9124 1136.4233 1145.6798 1185.1704 1188.8491 1200.6430 1211.6232 1246.5478 1260.6167 1274.1358 1281.8639 1291.7168 1303.6818 1321.1789 1326.2184 1363.2691 1372.8772 1389.0404 1399.4193 1422.1140 1448.2677 1470.6347 1504.6398 1535.8365 1554.4213 1578.4481 1593.9645 1597.1051 1604.9018 1623.4692 1632.7288 1635.9542 1638.9979 1641.4454 3084.4039 3094.2833 3113.1045 3115.6510 3124.2789 3124.9342 3135.4210 3147.3715 3168.3428 3169.6519 3174.5387 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