Gaussian 09 GINC-KIMIK2020 CBGUSER 000288843 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.2542999999998 0 1 AuxInfo=1/0/N:19,26,20,23,27,21,14,24,15,18,25,17,7,12,9,16,10,13,22,11,6,8,4,3,5,1,2/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2,26.1,27.1/rA:44O1O1NN2NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s4s6;s7;s8s9;s3;s3;s4s11;s9;s10;s12;s11;s13;s14;s15s19;s17;s5s16;s18s21;s16;s22;s24;s25s26;s6;s7;s7;s12;s12;s14;s15;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13168.inp" -scrdir="/scratch/" chk=000288843.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 000288843 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 5 5 6 11 12 8 13 22 7 8 28 9 29 30 10 10 14 15 13 17 16 31 32 18 19 33 20 34 22 24 21 35 23 36 20 37 38 23 39 25 40 26 41 27 42 27 43 44 1.2203 1.2251 1.4896 1.4281 1.4856 1.2911 1.429 1.4731 1.5541 1.5501 1.1217 1.5074 1.1091 1.1026 1.4704 1.4235 1.3861 1.3876 1.4335 1.4057 1.512 1.123 1.1212 1.4006 1.4074 1.0867 1.4061 1.0903 1.4133 1.405 1.397 1.0877 1.3969 1.0922 1.3952 1.09 1.0889 1.3972 1.0905 1.4111 1.0876 1.3932 1.0967 1.3889 1.097 1.4029 1.0923 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 6 6 11 8 1 1 2 3 3 3 7 7 8 6 6 6 9 9 29 4 4 6 7 7 10 8 8 9 3 3 13 3 3 3 16 16 31 4 4 11 9 9 19 10 10 20 12 12 22 11 11 21 13 13 23 14 14 20 15 15 19 17 17 23 5 5 16 18 18 21 16 16 26 22 22 27 24 24 27 25 25 26 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 13 2 22 22 7 8 28 8 28 28 9 29 30 29 30 30 6 10 10 10 14 14 9 15 15 13 17 17 16 31 32 31 32 32 11 18 18 19 33 33 20 34 34 22 24 24 21 35 35 23 36 36 20 37 37 19 38 38 23 39 39 16 25 25 21 40 40 26 41 41 27 42 42 27 43 43 26 44 44 115.4149 114.3668 118.3753 116.7156 123.8057 117.8983 118.2958 114.0397 108.9853 111.2763 104.2508 109.4299 108.5069 103.7766 111.3668 112.0798 110.5782 112.4147 106.7186 125.1761 127.8456 106.7671 111.4312 128.241 120.3273 108.8852 129.9578 121.1357 118.7715 122.3043 118.7154 112.0328 111.8222 110.6087 109.3519 108.9163 103.76 121.9021 117.7741 120.1921 118.4453 121.2495 120.3052 118.2494 120.5794 121.1711 120.5396 121.5519 117.9085 120.0657 120.7396 119.1946 120.0684 119.1632 120.7673 121.1385 119.1226 119.7388 120.7026 119.3578 119.9395 121.0314 119.2338 119.7347 122.4905 116.6741 120.8354 119.8931 119.9039 120.2014 121.1594 119.2885 119.5517 120.076 119.1713 120.7527 120.4665 119.7747 119.7588 119.5536 120.2625 120.1839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 11 11 11 12 12 12 6 6 12 12 6 6 6 11 11 11 13 13 8 8 1 1 2 2 3 3 3 8 8 8 28 28 28 3 3 7 7 28 28 6 6 29 29 30 30 4 4 6 6 7 7 14 14 7 7 10 10 8 8 9 9 3 3 17 17 3 3 13 13 3 3 31 31 32 32 4 4 11 11 9 9 33 33 10 10 34 34 12 12 24 24 12 12 22 22 11 11 35 35 13 13 36 36 14 14 37 37 17 17 39 39 5 5 16 16 16 16 41 41 22 22 42 42 24 24 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 8 8 13 13 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 21 21 21 21 23 23 23 23 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 8 28 7 8 28 13 17 13 17 16 31 32 16 31 32 6 10 11 18 16 25 16 25 9 29 30 9 29 30 9 29 30 4 10 4 10 4 10 10 14 10 14 10 14 9 15 9 15 8 15 8 15 19 33 19 33 20 34 20 34 4 18 4 18 21 35 21 35 22 24 22 24 22 24 23 36 23 36 20 37 20 37 19 38 19 38 5 25 5 25 26 41 26 41 23 39 23 39 21 40 21 40 15 38 15 38 18 40 18 40 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 -156.5324 -40.5233 79.094 61.0172 177.0263 -63.3564 27.7476 -157.5729 168.626 -16.6945 -123.0021 113.8284 -1.2786 95.7267 -27.4427 -142.5497 -4.6734 169.3333 -13.0831 171.0835 178.7831 -1.2926 -1.3611 178.5632 139.1541 20.1723 -99.3032 20.4149 -98.5669 141.9576 -95.4891 145.5291 26.0537 31.1734 -143.8866 153.3047 -21.7553 -90.1473 94.7927 -12.673 167.587 106.8486 -72.8914 -133.9916 46.2684 -160.3459 17.9534 14.5403 -167.1604 -1.0411 -179.5181 178.7223 0.2453 179.7575 -0.2282 0.0379 -179.9478 -178.5425 1.3057 -0.4226 179.4256 1.0662 176.8008 -173.8067 1.9278 -176.5259 3.3193 -1.8435 178.0017 179.0759 -0.9235 -56.3716 123.629 56.3869 -123.6124 175.3353 -4.2816 -0.5724 179.8107 -0.1317 179.9002 179.8541 -0.114 0.3275 -179.7936 -179.5197 0.3591 -0.3776 179.7012 179.6218 -0.2994 -179.7338 0.0386 0.2668 -179.9608 0.4207 -179.4452 -179.4269 0.7072 -0.8809 179.586 178.7298 -0.8033 -0.0526 -179.9307 179.9153 0.0372 0.9728 -179.4955 -179.162 0.3697 -179.7601 0.2476 0.1656 -179.8268 -0.0996 179.8351 -179.8714 0.0632 0.0098 -179.9415 -179.998 0.0507 -0.0432 179.9081 -179.9778 -0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16453 LenP2D= 51492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.03D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00512 0.00544 0.00660 0.00847 0.01089 0.01390 0.01415 0.01497 0.01595 0.01641 0.01760 0.01772 0.01835 0.01978 0.01999 0.02046 0.02055 0.02080 0.02083 0.02085 0.02087 0.02093 0.02104 0.02115 0.02127 0.02129 0.02132 0.02136 0.02140 0.02158 0.02172 0.02174 0.02394 0.03954 0.04341 0.04713 0.04941 0.05844 0.06195 0.06728 0.08068 0.08868 0.09323 0.10279 0.13527 0.14575 0.15567 0.15963 0.15975 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16032 0.16079 0.20001 0.21763 0.21954 0.21997 0.22028 0.22414 0.22610 0.22835 0.23344 0.23418 0.23891 0.24040 0.24467 0.24649 0.24838 0.24959 0.26225 0.26453 0.26721 0.29042 0.30618 0.30985 0.31445 0.31494 0.32043 0.32082 0.32687 0.33051 0.33362 0.33867 0.34307 0.34549 0.34562 0.34687 0.34763 0.34783 0.34812 0.34837 0.34927 0.35045 0.35104 0.35164 0.35500 0.37104 0.37844 0.39435 0.39803 0.40325 0.41610 0.41671 0.42137 0.43280 0.43617 0.44075 0.44996 0.45139 0.45651 0.45903 0.45969 0.46318 0.46727 0.47037 0.48429 0.64098 0.71320 0.72510 0.94296 RFO step: Lambda=-3.95391332D-08. 1 2 3 0.00150762 0.00000118 0.00000000 0.00000097 0.00000015 0.00000015 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 R46 R47 R48 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 A77 A78 A79 A80 A81 A82 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.43946 2.44913 2.80061 2.67697 2.77780 2.48099 2.68559 2.80509 2.94300 2.91632 2.11269 2.88565 2.09608 2.08598 2.76680 2.69227 2.65950 2.67288 2.73077 2.68470 2.90333 2.09573 2.08293 2.67324 2.67803 2.07101 2.66714 2.06816 2.69608 2.67825 2.66791 2.06685 2.66294 2.06873 2.68417 2.07089 2.07033 2.67471 2.07077 2.67653 2.06836 2.66500 2.06639 2.65551 2.06553 2.67385 2.06956 2.06808 2.02340 2.05231 2.09224 2.03077 2.14930 2.06642 2.06741 2.02745 1.89381 1.93045 1.81668 1.89851 1.88971 1.80395 1.91258 1.97579 1.92089 1.96864 1.88128 2.17247 2.22797 1.88259 1.93349 2.25181 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0.00009 0.00011 0.00003 0.00004 -0.00012 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00021 -0.00010 -0.00021 -0.00010 -0.00007 0.00004 0.00002 -0.00006 -0.00006 0.00009 -0.00004 0.00002 0.00004 -0.00001 -0.00007 0.00002 -0.00005 0.00004 0.00006 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00007 0.00003 -0.00012 0.00018 -0.00009 0.00008 0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00004 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-0.00019 -0.00008 0.00037 0.00020 0.00023 0.00007 0.00000 -0.00003 0.00008 0.00006 -0.00002 -0.00017 0.00015 0.00000 -0.00009 0.00005 -0.00006 0.00008 2.43948 2.44911 2.80057 2.67706 2.77790 2.48101 2.68563 2.80497 2.94301 2.91630 2.11273 2.88565 2.09610 2.08597 2.76679 2.69226 2.65950 2.67289 2.73074 2.68466 2.90327 2.09573 2.08294 2.67322 2.67801 2.07100 2.66712 2.06816 2.69613 2.67826 2.66792 2.06685 2.66295 2.06873 2.68420 2.07089 2.07032 2.67470 2.07077 2.67660 2.06836 2.66497 2.06638 2.65547 2.06553 2.67386 2.06957 2.06808 2.02320 2.05222 2.09203 2.03066 2.14924 2.06646 2.06743 2.02739 1.89375 1.93055 1.81664 1.89852 1.88975 1.80394 1.91251 1.97581 1.92083 1.96868 1.88134 2.17250 2.22793 1.88261 1.93348 2.25182 2.09686 1.90236 2.26508 2.11573 2.07058 2.14463 2.06700 1.98742 1.93990 1.89735 1.91674 1.89205 1.82229 2.12056 2.06691 2.09187 2.07393 2.11051 2.09874 2.06639 2.09417 2.12258 2.16988 2.08401 2.02927 2.10435 2.10339 2.07545 2.11305 2.04647 2.12356 2.10934 2.08866 2.08518 2.10397 2.09360 2.08560 2.11032 2.07780 2.09506 2.12385 2.02178 2.13747 2.07864 2.10210 2.10227 2.12921 2.05296 2.10101 2.08751 2.06944 2.12623 2.10083 2.08572 2.09662 2.08198 2.09504 2.10616 -2.77616 -0.73823 1.33227 0.86342 2.90135 -1.31134 0.45782 -2.73214 3.08939 -0.10057 -2.25445 1.85293 -0.14331 1.40543 -0.77037 -2.76661 -0.10131 3.01961 -0.27069 2.96518 2.90175 -0.25377 -0.25056 2.87711 2.45381 0.40665 -1.69394 0.37344 -1.67373 2.50887 -1.63829 2.59773 0.49715 0.59662 -2.52777 2.76581 -0.35858 -1.49947 1.65932 -0.27799 2.91306 1.76332 -1.32882 -2.41817 0.77287 -2.92884 0.20917 0.19485 -2.95033 0.05735 -3.08102 -3.12867 0.01615 3.08451 -0.05430 -0.00361 3.14076 3.12851 -0.00370 -0.01705 3.13392 0.08871 3.13470 -3.00670 0.03929 -3.14080 0.00170 -0.04748 3.09502 -2.98808 0.14611 -0.79993 2.33425 1.18100 -1.96800 3.04736 -0.07837 -0.00156 -3.12729 -0.00747 3.13505 3.13136 -0.00931 0.00584 -3.13066 3.13789 0.00139 -0.02828 3.12816 3.12051 -0.00623 -3.14136 -0.00410 -0.00659 3.13067 0.01814 -3.12541 -3.12434 0.01530 -0.02843 3.13267 3.09659 -0.02549 0.00639 -3.14027 -3.13612 0.00040 0.02038 -3.14072 -3.11924 0.00284 -3.11476 0.02306 0.01279 -3.13258 0.01286 -3.13571 -3.12428 0.01033 -0.00635 3.13342 3.13914 -0.00427 -0.00607 3.13735 -3.14064 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.006748 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.657097e-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 R46 R47 R48 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 5 5 6 11 12 8 13 22 7 8 28 9 29 30 10 10 14 15 13 17 16 31 32 18 19 33 20 34 22 24 21 35 23 36 20 37 38 23 39 25 40 26 41 27 42 27 43 44 1.2909 1.296 1.482 1.4166 1.4699 1.3129 1.4212 1.4844 1.5574 1.5432 1.118 1.527 1.1092 1.1039 1.4641 1.4247 1.4073 1.4144 1.4451 1.4207 1.5364 1.109 1.1022 1.4146 1.4172 1.0959 1.4114 1.0944 1.4267 1.4173 1.4118 1.0937 1.4092 1.0947 1.4204 1.0959 1.0956 1.4154 1.0958 1.4164 1.0945 1.4103 1.0935 1.4052 1.093 1.4149 1.0952 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 A78 A79 A80 A81 A82 6 6 11 8 1 1 2 3 3 3 7 7 8 6 6 6 9 9 29 4 4 6 7 7 10 8 8 9 3 3 13 3 3 3 16 16 31 4 4 11 9 9 19 10 10 20 12 12 22 11 11 21 13 13 23 14 14 20 15 15 19 17 17 23 5 5 16 18 18 21 16 16 26 22 22 27 24 24 27 25 25 26 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 13 2 22 22 7 8 28 8 28 28 9 29 30 29 30 30 6 10 10 10 14 14 9 15 15 13 17 17 16 31 32 31 32 32 11 18 18 19 33 33 20 34 34 22 24 24 21 35 35 23 36 36 20 37 37 19 38 38 23 39 39 16 25 25 21 40 40 26 41 41 27 42 42 27 43 43 26 44 44 115.9324 117.5889 119.8763 116.3544 123.1461 118.3971 118.4537 116.1642 108.5073 110.6068 104.0881 108.7763 108.2723 103.3587 109.5825 113.2046 110.0586 112.7949 107.7894 124.4735 127.6534 107.8645 110.7808 129.0192 120.1412 108.9979 129.78 121.2218 118.6373 122.877 118.4292 113.8747 111.1463 108.7174 109.8111 108.4116 104.4051 121.4969 118.4273 119.8547 118.8284 120.9241 120.2472 118.3961 119.9896 121.612 124.3251 119.4059 116.2676 120.5707 120.5163 118.9129 121.0701 117.2534 121.67 120.8556 119.6703 119.4741 120.5489 119.9524 119.4981 120.9129 119.05 120.037 121.6852 115.8385 122.4713 119.0967 120.4425 120.4512 121.9946 117.6271 120.3778 119.6035 118.5739 121.8222 120.3676 119.5024 120.1288 119.2895 120.0352 120.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 11 11 11 12 12 12 6 6 12 12 6 6 6 11 11 11 13 13 8 8 1 1 2 2 3 3 3 8 8 8 28 28 28 3 3 7 7 28 28 6 6 29 29 30 30 4 4 6 6 7 7 14 14 7 7 10 10 8 8 9 9 3 3 17 17 3 3 13 13 3 3 31 31 32 32 4 4 11 11 9 9 33 33 10 10 34 34 12 12 24 24 12 12 22 22 11 11 35 35 13 13 36 36 14 14 37 37 17 17 39 39 5 5 16 16 16 16 41 41 22 22 42 42 24 24 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 8 8 13 13 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 21 21 21 21 23 23 23 23 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 8 28 7 8 28 13 17 13 17 16 31 32 16 31 32 6 10 11 18 16 25 16 25 9 29 30 9 29 30 9 29 30 4 10 4 10 4 10 10 14 10 14 10 14 9 15 9 15 8 15 8 15 19 33 19 33 20 34 20 34 4 18 4 18 21 35 21 35 22 24 22 24 22 24 23 36 23 36 20 37 20 37 19 38 19 38 5 25 5 25 26 41 26 41 23 39 23 39 21 40 21 40 15 38 15 38 18 40 18 40 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 -159.0373 -42.2651 76.3613 49.4333 166.2056 -75.168 26.1906 -156.5877 177.0301 -5.7483 -129.0667 106.2809 -8.0928 80.5645 -44.0878 -158.4615 -5.8127 172.9934 -15.5074 169.9053 166.3779 -14.4122 -14.2391 164.9708 140.5946 23.2953 -97.0574 21.3903 -95.909 143.7383 -93.8708 148.8299 28.4772 34.1738 -144.8331 158.4664 -20.5405 -85.9174 95.0757 -15.9212 166.9114 101.0432 -76.1242 -138.5423 44.2903 -167.8029 11.9885 11.163 -169.0456 3.2822 -176.5303 -179.2625 0.925 176.731 -3.1089 -0.2063 179.9538 179.2528 -0.2098 -0.9779 179.5595 5.1057 179.6171 -172.241 2.2703 -179.9636 0.0837 -2.7364 177.3109 -171.2406 8.3275 -45.8764 133.6918 67.6149 -112.817 174.5811 -4.5047 -0.0977 -179.1835 -0.428 179.6247 179.413 -0.5343 0.336 -179.3715 179.7895 0.082 -1.6016 179.2413 178.8179 -0.3392 -179.9908 -0.2347 -0.3885 179.3676 1.0425 -179.0725 -179.004 0.881 -1.634 179.4897 177.4111 -1.4652 0.3652 -179.9259 -179.6874 0.0214 1.1754 -179.9484 -178.7085 0.1677 -178.4839 1.3097 0.7192 -179.4872 0.7367 -179.6617 -179.0128 0.5888 -0.3626 179.5417 179.8507 -0.245 -0.3428 179.7536 -179.9419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2542999999998 AuxInfo=1/0/N:19,26,20,23,27,21,14,24,15,18,25,17,7,12,9,16,10,13,22,11,6,8,4,3,5,1,2/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2,26.1,27.1/rA:44O1O1NN2NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s4s6;s7;s8s9;s3;s3;s4s11;s9;s10;s12;s11;s13;s14;s15s19;s17;s5s16;s18s21;s16;s22;s24;s25s26;s6;s7;s7;s12;s12;s14;s15;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157242 0.000000 5.658627 4.035966 0.000000 8.534268 6.822546 2.876468 0.000000 1.220306 1.225129 4.444874 7.318787 0.000000 6.494597 4.718192 1.489603 2.524984 5.294382 0.000000 6.432937 4.915666 2.553517 3.658750 5.328896 1.554145 0.000000 7.946764 6.216381 2.474699 1.291067 6.739226 1.550109 2.450363 0.000000 7.923911 6.410546 3.654767 3.585518 6.831678 2.409011 1.507383 2.354441 0.000000 8.687724 7.037621 3.635449 2.481604 7.523856 2.424862 2.422110 1.470395 1.423504 0.000000 6.478145 4.876312 1.428123 2.502473 5.295198 2.466665 3.810622 2.780892 4.636941 4.200379 0.000000 4.192006 2.580998 1.485624 4.348444 2.973459 2.500411 3.077057 3.838930 4.489213 4.825438 2.502644 0.000000 7.886954 6.223225 2.462791 1.429030 6.692025 2.828427 4.212326 2.316860 4.585373 3.732501 1.433538 3.805760 0.000000 8.725541 7.357605 4.982154 4.840075 7.720792 3.762476 2.603884 3.667694 1.386144 2.437301 6.011731 5.675539 5.930518 0.000000 10.067751 8.419998 4.950074 3.170684 8.908298 3.781749 3.736075 2.590042 2.448388 1.387631 5.328468 6.197606 4.580425 2.840938 0.000000 3.607344 2.815403 2.485653 5.237853 2.530605 3.604487 3.766846 4.777744 5.152737 5.627899 3.369868 1.511985 4.677111 6.196028 6.967315 0.000000 6.215055 4.822198 2.482184 3.764129 5.135268 3.757921 5.027383 4.183094 5.987071 5.603734 1.405704 2.910422 2.442829 7.350087 6.714232 3.495231 0.000000 8.848873 7.242646 3.747155 2.422655 7.693160 4.214709 5.609842 3.574411 5.896267 4.898945 2.456885 4.955869 1.400626 7.206818 5.514332 5.738202 2.813686 0.000000 10.109698 8.695311 6.006547 5.213424 9.082937 4.743490 3.847164 4.226983 2.400147 2.775321 6.844552 6.882000 6.490109 1.407418 2.434541 7.438288 8.228112 7.631199 0.000000 10.707162 9.158825 5.996380 4.543018 9.604361 4.753981 4.283782 3.818408 2.789265 2.397802 6.563499 7.102418 5.931725 2.440982 1.406058 7.768866 7.959453 6.906285 1.395239 0.000000 7.407179 6.086965 3.750011 4.220451 6.392696 4.873215 6.231938 4.971343 7.024791 6.419971 2.428057 4.304552 2.795066 8.396667 7.361356 4.824874 1.397043 2.418459 9.135787 8.688821 0.000000 2.311151 2.319903 3.807875 6.624622 1.473103 4.826596 4.814299 6.114140 6.257772 6.892415 4.655757 2.540672 6.020422 7.172083 8.246756 1.413265 4.548867 7.024722 8.489049 8.958040 5.818771 0.000000 8.638969 7.182978 4.247842 3.709487 7.564639 5.062650 6.482133 4.738188 6.995072 6.135595 2.821637 5.155800 2.423567 8.343366 6.857023 5.800995 2.432360 1.396905 8.883432 8.237788 1.397198 6.940771 0.000000 4.725444 4.213548 2.810343 5.049870 3.789873 3.924537 3.995897 4.726541 5.134784 5.496924 3.489820 2.546266 4.572317 6.129090 6.721307 1.405033 3.683726 5.556166 7.251174 7.507136 4.849876 2.414597 5.676699 0.000000 2.683889 3.562973 4.939201 7.620235 2.455106 5.982836 5.814348 7.152696 7.168028 7.847744 5.710648 3.841567 7.024547 7.967192 9.151083 2.456200 5.508898 7.959245 9.262441 9.787397 6.666769 1.411098 7.806638 2.794365 0.000000 4.912637 4.994456 4.202062 6.285238 4.259384 5.265979 5.142725 5.994963 6.198577 6.641937 4.792616 3.829277 5.817045 7.031359 7.791694 2.437418 4.805841 6.685826 8.131949 8.467962 5.828592 2.788002 6.695931 1.393245 2.412292 0.000000 4.072717 4.739258 5.097741 7.476751 3.742398 6.166143 5.954358 7.103463 7.143623 7.740503 5.768303 4.343496 6.939860 7.905613 8.951138 2.831559 5.618127 7.813508 9.102396 9.568460 6.672327 2.425803 7.700426 2.427196 1.388877 1.402886 0.000000 6.590954 4.611325 2.165565 3.045146 5.413432 1.121678 2.198483 2.182843 2.964025 2.965504 2.923003 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0.000000 6.407964 5.016287 1.416591 2.500750 5.258379 2.457498 3.831016 2.778565 4.667025 4.200492 0.000000 4.340977 2.710811 1.469946 4.338600 3.072936 2.524864 3.066301 3.818201 4.488937 4.802312 2.498398 0.000000 7.847153 6.401108 2.461116 1.421153 6.685254 2.820235 4.238718 2.323764 4.615099 3.735086 1.445060 3.812524 0.000000 9.287708 7.472964 5.045881 4.888398 8.062231 3.795761 2.649224 3.683584 1.407345 2.454371 6.068336 5.701607 5.981509 0.000000 10.381318 8.598266 4.960380 3.179273 9.099367 3.815002 3.773167 2.606602 2.473747 1.414426 5.337032 6.191159 4.582746 2.864610 0.000000 3.681376 2.867093 2.519785 5.162567 2.542367 3.707168 3.958625 4.757891 5.308134 5.654581 3.277550 1.536379 4.585492 6.414859 6.977949 0.000000 5.959767 4.933057 2.491993 3.772445 4.985650 3.763085 5.064435 4.195855 6.036401 5.619386 1.420685 2.923767 2.461966 7.429315 6.735630 3.366698 0.000000 8.699649 7.425221 3.755042 2.436160 7.628547 4.215197 5.650468 3.603024 5.943462 4.922381 2.474784 4.972660 1.414616 7.275443 5.532958 5.617068 2.826123 0.000000 10.636617 8.834389 6.064396 5.260296 9.399530 4.786372 3.899367 4.252610 2.431527 2.806082 6.897257 6.904904 6.536710 1.417154 2.459162 7.603620 8.301543 7.695956 0.000000 11.126283 9.328352 6.029724 4.565363 9.857551 4.795212 4.335242 3.838818 2.824298 2.427215 6.590958 7.111085 5.950485 2.467921 1.411391 7.845112 8.002778 6.940277 1.420402 0.000000 7.063555 6.215844 3.773599 4.244078 6.209516 4.886837 6.284884 5.004152 7.090536 6.453687 2.460027 4.334577 2.827843 8.491766 7.396388 4.687529 1.411796 2.434936 9.225404 8.745240 0.000000 2.385887 2.390872 3.865834 6.576207 1.484388 5.005077 5.104563 6.154485 6.517496 7.001767 4.556178 2.620683 5.924571 7.516617 8.339020 1.426704 4.352722 6.864477 8.773621 9.133984 5.581287 0.000000 8.373020 7.358500 4.277503 3.737075 7.440300 5.079539 6.542003 4.780313 7.063397 6.174793 2.861596 5.195672 2.458546 8.436928 6.891345 5.677150 2.459604 1.409166 8.970880 8.290526 1.415397 6.737428 0.000000 4.794805 4.269598 2.835490 4.857975 3.801331 3.974204 4.196968 4.610467 5.271507 5.438321 3.351398 2.550952 4.388129 6.348839 6.616041 1.417270 3.550505 5.340616 7.381176 7.495554 4.688071 2.415345 5.487255 0.000000 2.735883 3.622574 5.002636 7.512221 2.458070 6.168613 6.172972 7.167320 7.486601 7.955647 5.571127 3.923444 6.862286 8.405575 9.221435 2.492253 5.260047 7.702320 9.612570 9.975427 6.336101 1.416360 7.493931 2.815385 0.000000 4.986067 5.063344 4.240590 6.045702 4.279290 5.347632 5.424924 5.873616 6.407363 6.597631 4.624998 3.865634 5.574670 7.355345 7.674017 2.472948 4.612265 6.369878 8.335641 8.475309 5.561911 2.797143 6.386673 1.410257 2.433558 0.000000 4.138110 4.810555 5.155060 7.287008 3.760969 6.312761 6.309117 7.049443 7.438873 7.780982 5.602506 4.412217 6.716194 8.333172 8.927353 2.876603 5.373734 7.489061 9.414346 9.679090 6.331566 2.438683 7.341789 2.451213 1.405234 1.414941 0.000000 7.038222 4.970570 2.147685 3.014643 5.778357 1.117987 2.190007 2.171038 2.948402 2.969851 2.883449 2.937493 3.201117 4.207482 4.246509 4.355743 4.050415 4.465505 5.171402 5.189153 5.097560 5.531947 5.276395 4.864438 6.810782 6.265828 7.124405 0.000000 6.364617 4.760458 2.641563 4.089738 5.129476 2.194004 1.109198 2.994444 2.173468 3.035409 3.944265 2.882448 4.513319 3.088414 4.307546 3.345055 5.054455 5.907939 4.332029 4.820701 6.325830 4.444561 6.699105 3.413298 5.356083 4.512452 5.384632 3.056942 0.000000 6.649131 4.642291 3.182841 4.605447 5.421101 2.235753 1.103852 3.365414 2.203723 3.300600 4.499111 3.275305 5.051915 2.950914 4.572125 4.271175 5.614991 6.450301 4.307005 4.961128 6.892249 5.207110 7.259108 4.799102 6.356914 6.008971 6.702958 2.407162 1.788004 0.000000 4.054813 2.370523 2.137016 4.851110 2.889715 3.176789 3.928700 4.477511 5.341728 5.579856 2.718009 1.109013 4.097112 6.574424 6.959283 2.178376 2.734489 5.076721 7.772447 7.937288 4.066500 2.854092 5.076361 3.345906 4.216415 4.558667 4.914198 3.250728 3.914186 3.975088 0.000000 4.406655 2.474737 2.101317 4.799878 3.127452 2.529851 2.577211 4.001998 4.098616 4.714021 3.373648 1.102238 4.537226 5.160839 6.126198 2.155252 3.971177 5.801097 6.466970 6.872483 5.372076 2.962134 6.158677 3.205929 4.283959 4.443726 4.886194 2.816921 2.463189 2.463903 1.747296 0.000000 9.086441 7.310293 5.498872 5.794996 7.918350 4.333701 2.942807 4.534705 2.183326 3.454368 6.669186 5.894930 6.773107 1.095929 3.960476 6.536492 7.965319 8.119485 2.184967 3.459683 9.125375 7.482688 9.204972 6.588928 8.344026 7.529338 8.364213 4.693135 3.237898 2.908275 6.762388 5.189211 0.000000 10.952464 9.212470 5.330447 3.008004 9.675181 4.335514 4.606188 2.903697 3.461549 2.178500 5.423126 6.682282 4.416571 3.958892 1.094424 7.460194 6.758030 5.120154 3.460209 2.192966 7.217609 8.863492 6.520111 7.014509 9.723949 8.050761 9.363178 4.726073 5.119885 5.456978 7.381188 6.768460 5.054791 0.000000 4.935468 4.113461 2.756175 4.676108 4.046062 4.159684 5.274488 4.888634 6.442456 6.244738 2.189205 2.595547 3.462921 7.796314 7.461098 2.806229 1.093728 3.919316 8.797241 8.651835 2.163911 3.519973 3.439895 3.277472 4.436612 4.244789 4.748443 4.430829 5.145286 5.683181 2.201208 3.657829 8.200361 7.598773 0.000000 9.764673 8.436761 4.608540 2.608606 8.671294 4.815830 6.183874 3.898067 6.221038 5.026206 3.449882 5.922412 2.148925 7.465932 5.359596 6.587423 3.919929 1.094727 7.688177 6.761720 3.441029 7.877122 2.191812 6.215128 8.691326 7.206064 8.396780 5.041352 6.507567 7.028372 6.086776 6.678474 8.397339 4.750061 5.013073 0.000000 11.412305 9.633372 7.094291 6.349302 10.204165 5.819113 4.813884 5.347153 3.425624 3.901879 7.973525 7.852852 7.631917 2.178706 3.445720 8.504001 9.371744 8.783658 1.095868 2.179502 10.314530 9.609496 10.064148 8.283374 10.404362 9.168179 10.201620 6.167917 5.182661 5.087924 8.730351 7.338848 2.511694 4.360881 9.836024 8.749531 0.000000 12.205677 10.420079 7.041646 5.319363 10.937695 5.831504 5.429948 4.764169 3.919725 3.425437 7.503422 8.169717 6.735049 3.453649 2.176315 8.881051 8.902294 7.595177 2.179517 1.095570 9.549817 10.182641 8.978698 8.461619 10.988383 9.390216 10.628033 6.193764 5.892720 6.045622 8.987068 7.960482 4.355065 2.532104 9.605943 7.279781 2.499054 0.000000 7.038997 6.476692 4.655206 5.339193 6.354337 5.858617 7.217267 6.077475 8.109135 7.527201 3.444866 4.967638 3.923603 9.509558 8.488392 5.152750 2.167109 3.430709 10.285122 9.832029 1.095803 5.814743 2.181024 5.218806 6.451299 5.920815 6.503903 6.030973 7.200794 7.763030 4.549000 6.024893 10.099045 8.308034 2.472726 4.355761 11.370599 10.641600 0.000000 9.246327 8.337241 5.371993 4.612603 8.381229 6.139570 7.609144 5.744171 8.062832 7.094773 3.956085 6.264793 3.449899 9.418134 7.691119 6.691797 3.450844 2.178692 9.872201 9.100114 2.184403 7.689894 1.094529 6.456863 8.372744 7.251633 8.177846 6.294570 7.774989 8.332782 6.090418 7.238385 10.222574 7.205632 4.339610 2.538635 10.959863 9.712782 2.518630 0.000000 5.767386 4.946744 2.386380 3.884964 4.687534 3.379819 3.737853 3.719352 4.598545 4.559507 2.785346 2.704075 3.558050 5.735159 5.662726 2.154452 3.308321 4.554146 6.643487 6.611592 4.367795 3.403825 4.913742 1.093485 3.908806 2.178120 3.443533 4.370042 3.059247 4.539069 3.587326 3.379368 6.133875 5.990847 3.385261 5.335954 7.591437 7.541751 5.077685 5.897689 0.000000 2.350489 3.885204 5.972768 8.559241 2.613430 7.120205 7.078214 8.192579 8.431097 8.969855 6.540918 4.783441 7.871679 9.301102 10.254678 3.463889 6.129736 8.680750 10.546347 10.974804 7.159737 2.163727 8.386865 3.907745 1.093033 3.439017 2.188422 7.688478 6.279077 7.150385 4.929648 5.048715 9.157692 10.783167 5.216369 9.692674 11.302697 11.998412 7.159945 9.230588 5.001058 0.000000 6.055219 6.137468 4.829310 6.165502 5.374387 5.839344 5.904894 6.104330 6.676730 6.741065 5.077778 4.721045 5.797696 7.564937 7.665148 3.455048 5.134052 6.489933 8.401369 8.444367 5.917687 3.892233 6.566726 2.170113 3.428530 1.095166 2.181071 6.837034 4.974606 6.614088 5.469496 5.312080 7.813058 7.965771 4.941983 7.214226 9.210453 9.278815 6.303528 7.358852 2.502596 4.353330 0.000000 4.778982 5.759291 6.213863 8.215836 4.628116 7.356737 7.302027 8.020169 8.366428 8.702937 6.602186 5.506506 7.655851 9.193826 9.788633 3.970985 6.316887 8.352654 10.230835 10.499036 7.164923 3.432823 8.154722 3.445688 2.170682 2.186257 1.094383 8.196918 6.332507 7.708180 5.990136 5.961025 9.200092 10.206542 5.699491 9.228484 10.975712 11.412080 7.256215 8.924072 4.352414 2.529421 2.522985 0.000000 0.2675326 0.1299838 0.1028082 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= 294 294 294 294 295 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16394 LenP2D= 51294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.12D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 292 293 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1161.14190039547 -1160.81350747834 0.328392917129 -1155.23446037965 5.579047098692 -1161.31701080541 -6.082550425764 -1160.36834470470 0.948666100714 -1161.58266504163 -1.214320336937 -1161.60379074867 -0.021125707035 -1161.61299695317 -0.009206204506 -1161.62364869448 -0.010651741309 -1161.62459199874 -0.000943304254 -1161.62470189793 -0.000109899192 -1161.62471731402 -0.000015416088 -1161.62472282357 -0.000005509557 -1161.62482050323 -0.000097679651 -1161.62483405194 -0.000013548717 -1161.62482862335 0.000005428594 -1161.62483899938 -0.000010376028 -1161.62483947202 -0.000000472646 -1161.62483959324 -0.000000121212 -1161.62483959963 -0.000000006390 -1161.62483959998 -0.000000000357 -1161.62483960002 -0.000000000037 -1161.62483959996 0.000000000062 -1161.62483960 23 1.157118706428e+03 -7.315342253967e+03 2.691115715052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10994745e-01 -6.19196348e-01 -1.20204058e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.085663970 -0.042824957 0.005809092 0.052987927 0.020847137 0.074111932 0.002540806 0.001996854 0.015734199 -0.001362034 0.020828231 -0.004313161 0.020871301 0.014724911 -0.062849788 -0.003675036 0.003754528 -0.005745033 -0.006727830 -0.001681140 0.003011132 -0.004130677 -0.026014695 0.003577321 -0.002684689 0.008798072 0.005464388 -0.017944868 0.002317712 0.004215496 0.002533929 -0.015247219 -0.003599190 0.010443544 0.005058898 0.005656540 0.012059921 -0.006817330 0.001322695 0.003319193 -0.007573051 -0.001428266 0.014106438 0.005670204 -0.004299390 -0.001824734 -0.001633853 0.012725906 -0.005442127 -0.004045999 0.000684451 0.004491471 0.003843219 -0.000197831 0.000811733 -0.015262293 -0.001675216 0.009776622 0.011017485 -0.001707351 -0.010276293 0.005994054 0.001179888 -0.002460220 0.000376219 -0.019569516 0.002852839 0.012330359 -0.000711219 0.011337473 0.006745816 -0.001216404 -0.012386000 -0.007144096 0.009988310 0.000306752 0.000483873 -0.012176287 -0.003411114 -0.001209294 -0.009993668 -0.000751974 0.000011946 -0.002470098 -0.000698193 0.003428840 0.000428840 0.000160259 -0.001700711 0.000872077 0.008212894 -0.004370009 -0.004838793 0.002255081 0.010389299 -0.006186110 -0.002627323 -0.005524014 0.000365143 0.000935225 0.002717244 0.000048831 -0.003591591 -0.001421790 -0.000555446 0.002142590 -0.001955933 -0.000551500 0.002826917 -0.003054869 -0.000760853 0.004513890 -0.000294886 -0.000848492 -0.003220238 0.001799654 0.000136867 -0.000080917 0.005007911 -0.000545503 -0.001555056 -0.001040871 0.003867387 0.002428173 0.001092858 0.000852176 0.000880508 0.000669135 -0.001756023 -0.002280602 -0.001087448 -0.002057535 0.085663970 0.014586422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1161.64586653540 -1161.64588820567 -0.000021670272 -1161.64589085317 -0.000002647495 -1161.64588007981 0.000010773354 -1161.64589231739 -0.000012237578 -1161.64605512617 -0.000162808778 -1161.64607046652 -0.000015340356 -1161.64607012077 0.000000345753 -1161.64607050880 -0.000000388032 -1161.64607051068 -0.000000001879 -1161.64607051419 -0.000000003505 -1161.64607051457 -0.000000000379 -1161.64607051465 -0.000000000087 -1161.64607051467 -0.000000000014 -1161.64607051 14 1.155985456350e+03 -7.279198079489e+03 2.673751256348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805979 -18.805744 -14.217311 -14.036520 -14.001074 -9.984263 -9.959457 -9.958062 -9.955623 -9.951751 -9.950747 -9.942087 -9.939726 -9.937559 -9.934216 -9.931428 -9.928119 -9.922421 -9.920792 -9.919721 -9.917424 -9.916532 -9.915948 -9.907313 -9.905360 -9.901906 -9.899079 -1.115222 -0.958977 -0.901101 -0.850606 -0.822102 -0.805272 -0.769091 -0.746432 -0.743276 -0.726005 -0.696915 -0.681720 -0.672722 -0.667435 -0.646952 -0.634732 -0.603942 -0.579154 -0.572476 -0.551785 -0.548358 -0.537337 -0.530357 -0.500881 -0.493573 -0.490684 -0.475928 -0.465868 -0.460201 -0.454734 -0.453712 -0.441098 -0.427453 -0.423987 -0.413165 -0.407215 -0.405788 -0.400882 -0.396834 -0.387201 -0.384863 -0.376270 -0.371609 -0.363600 -0.362267 -0.349072 -0.347635 -0.345291 -0.336149 -0.328846 -0.320950 -0.318091 -0.312079 -0.305233 -0.296905 -0.275132 -0.265369 -0.264125 -0.260860 -0.252954 -0.245395 -0.241929 -0.233769 -0.215374 -0.201661 -0.174558 -0.143011 -0.091756 -0.067243 -0.056869 -0.047886 -0.029011 -0.025932 0.009660 0.048284 0.059721 0.071583 0.076486 0.082499 0.084717 0.094135 0.097141 0.108154 0.111815 0.112668 0.116435 0.121893 0.124632 0.128334 0.133751 0.136691 0.139018 0.140637 0.144873 0.149198 0.159731 0.164937 0.168480 0.179289 0.182189 0.190685 0.197603 0.200700 0.205275 0.210973 0.217092 0.221841 0.227415 0.230020 0.239649 0.241038 0.244269 0.251503 0.255851 0.261078 0.265908 0.271280 0.277284 0.282995 0.285850 0.292775 0.296517 0.296877 0.304366 0.308386 0.312835 0.314587 0.323731 0.327437 0.329115 0.335696 0.340590 0.343227 0.347574 0.354615 0.355393 0.360122 0.361557 0.363063 0.369536 0.372690 0.376363 0.379894 0.385929 0.390502 0.391982 0.393203 0.396484 0.404746 0.407909 0.413005 0.415685 0.422764 0.424709 0.427463 0.444725 0.447648 0.449066 0.458306 0.466629 0.468224 0.472143 0.482756 0.489514 0.496634 0.504575 0.509658 0.523863 0.530070 0.534112 0.542123 0.548046 0.559928 0.571705 0.574338 0.589703 0.593562 0.598429 0.607922 0.610400 0.614330 0.621525 0.627103 0.637019 0.654453 0.655308 0.663745 0.670273 0.673853 0.680685 0.694482 0.702795 0.706320 0.717651 0.732521 0.738462 0.749815 0.755615 0.774018 0.801260 0.807144 0.823761 0.866699 0.880559 0.897695 0.904236 0.909162 0.926006 0.928648 0.941300 0.949973 0.954939 0.957950 0.966297 0.974195 0.982993 0.988681 1.002918 1.014615 1.027355 1.034067 1.044704 1.059611 1.085649 1.125325 1.129297 1.141087 1.151360 1.159447 1.175367 1.182161 1.203637 1.214164 1.229886 1.234140 1.257017 1.286141 1.301736 1.303717 1.337055 1.363158 1.412852 1.449533 1.482439 1.492903 1.502407 1.514696 1.567165 1.669373 1.743783 22.271464 22.309599 22.369963 22.507076 22.513227 22.549340 22.560084 22.570465 22.583895 22.595521 22.616894 22.630402 22.642919 22.656249 22.669405 22.674231 22.689681 22.696666 22.717838 22.752421 22.780605 22.788060 31.337077 31.567525 31.581208 41.449498 41.547562 29.116509 29.116774 22.046928 22.046566 22.045352 15.954003 15.954955 15.957803 15.956601 15.955067 15.952366 15.953894 15.955339 15.955512 15.954218 15.953818 15.953378 15.955806 15.951544 15.956221 15.954666 15.955716 15.955003 15.955771 15.954378 15.954184 15.955886 2.492693 2.816767 1.728210 1.918799 1.624007 1.488713 1.526131 1.789484 1.536910 1.626852 1.613632 1.640561 1.695727 1.699421 1.821465 1.683446 1.580479 1.523235 1.568644 1.514901 1.834540 1.479824 1.498522 1.750888 1.381227 1.422275 1.659544 1.536247 1.632500 1.554202 1.440582 1.439008 1.626073 1.323103 1.362416 1.268885 1.287239 1.331468 1.440581 1.416677 1.308048 1.292105 1.250943 1.372196 1.274939 1.342588 1.130635 1.215766 1.394906 1.094642 1.458332 1.478921 1.390536 1.441932 1.297778 2.376684 1.754442 1.497185 1.771676 1.273584 1.390079 2.351047 1.171843 1.605451 1.568864 1.533470 2.472297 1.548769 1.434854 1.734390 1.401950 1.475715 1.549020 1.681522 2.656927 1.517827 1.540885 1.739238 1.524684 1.296101 1.391865 1.721428 1.539578 1.343409 1.478822 1.685819 1.375599 1.271430 1.339414 1.528155 1.406876 1.300516 1.332465 1.342148 1.359185 1.718959 1.771474 1.625842 1.558889 2.287353 1.847384 2.048848 1.598985 1.348368 1.506369 1.450553 1.456179 1.332316 1.293211 1.263000 1.429379 1.335840 1.377098 1.298060 1.533111 1.518564 1.667284 1.544387 1.650296 1.459489 1.695134 1.589197 2.067711 1.469268 1.674139 2.120767 1.570802 1.719404 1.752091 1.707843 1.599313 1.732375 1.881861 1.566541 1.712989 1.793383 1.886278 1.524477 1.738977 1.853508 1.650276 1.970014 1.790218 2.050574 1.899956 2.054277 1.733117 1.854637 1.906396 1.793184 1.744472 2.045258 2.198953 1.956760 1.725237 2.090945 1.999174 1.853620 2.167697 2.272111 1.993316 1.933421 2.138039 2.284246 2.252724 1.841873 1.846021 1.916758 2.039150 1.815342 2.250871 1.956617 2.462300 2.165976 2.200477 2.274835 2.538027 2.592012 2.430175 2.237815 2.836088 2.149310 3.011903 2.256380 2.220898 2.320967 2.396185 1.819557 2.251711 2.474414 2.639726 2.765164 2.376972 2.281682 2.522950 2.246933 2.328501 2.368106 2.314378 2.381689 2.186286 2.412593 2.668858 2.585866 2.855965 2.773944 2.799002 2.909560 2.870227 2.887211 2.888763 2.822987 2.815574 2.818664 2.922124 2.808994 2.967424 3.016242 2.852800 2.904877 2.873706 2.922783 2.984033 2.763871 2.678794 2.699712 2.796885 2.799010 2.653461 2.859383 2.759690 2.770753 2.783144 2.946387 2.733242 2.947447 2.717245 2.923736 2.809370 3.405198 3.203033 3.419341 2.917482 2.939331 3.206834 3.373203 3.599912 4.866797 4.013376 5.309557 57.409326 57.409493 57.410700 57.412512 57.412235 57.404205 57.406600 57.403585 57.404579 57.410192 57.407063 57.415473 57.396577 57.389023 57.393320 57.396607 57.393191 57.400894 57.390317 57.383042 57.382261 57.383367 80.066743 80.066818 80.069701 105.850955 105.838373 1.155985456350D+03 PT12078.900S 2018-04-14T04:11:29.000+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 44 O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179434 -0.181472 -0.234986 0.041806 0.031909 -0.223676 -0.583744 -0.159424 0.326746 0.217629 0.340324 -0.545387 0.011527 -0.423048 -0.413469 0.348913 -0.351059 -0.363212 -0.227279 -0.231920 -0.259747 0.145898 -0.243235 -0.334049 -0.360620 -0.244203 -0.208695 0.255290 0.254832 0.229930 0.267809 0.271099 0.251286 0.274533 0.244986 0.260698 0.231734 0.235402 0.227818 0.233238 0.293611 0.283452 0.243083 0.245106 0.00000 -9.98426 -9.95946 -9.95806 -9.95562 -9.95175 -9.95075 -9.94209 -9.93973 -9.93756 -9.93422 -9.93143 -9.92812 -9.92242 -9.92079 -9.91972 -9.91742 -9.91653 -9.91595 -9.90731 -9.90536 -9.90191 -9.89908 -1.11522 -0.95898 -0.90110 -0.85061 -0.82210 -0.80527 -0.76909 -0.74643 -0.74328 -0.72601 -0.69691 -0.68172 -0.67272 -0.66744 -0.64695 -0.63473 -0.60394 -0.57915 -0.57248 -0.55178 -0.54836 -0.53734 -0.53036 -0.50088 -0.49357 -0.49068 -0.47593 -0.46587 -0.46020 -0.45473 -0.45371 -0.44110 -0.42745 -0.42399 -0.41317 -0.40722 -0.40579 -0.40088 -0.39683 -0.38720 -0.38486 -0.37627 -0.37161 -0.36360 -0.36227 -0.34907 -0.34763 -0.34529 -0.33615 -0.32885 -0.32095 -0.31809 -0.31208 -0.30523 -0.29690 -0.27513 -0.26537 -0.26412 -0.26086 -0.25295 -0.24540 -0.24193 -0.23377 -0.21537 -0.20166 -0.17456 -0.14301 -0.09176 -0.06724 -0.05687 -0.04789 -0.02901 -0.02593 0.00966 0.04828 0.05972 0.07158 0.07649 0.08250 0.08472 0.09414 0.09714 0.10815 0.11181 0.11267 0.11644 0.12189 0.12463 0.12833 0.13375 0.13669 0.13902 0.14064 0.14487 0.14920 0.15973 0.16494 0.16848 0.17929 0.18219 0.19068 0.19760 0.20070 0.20528 0.21097 0.21709 0.22184 0.22741 0.23002 0.23965 0.24104 0.24427 0.25150 0.25585 0.26108 0.26591 0.27128 0.27728 0.28299 0.28585 0.29278 0.29652 0.29688 0.30437 0.30839 0.31283 0.31459 0.32373 0.32744 0.32911 0.33570 0.34059 0.34323 0.34757 0.35462 0.35539 0.36012 0.36156 0.36306 0.36954 0.37269 0.37636 0.37989 0.38593 0.39050 0.39198 0.39320 0.39648 0.40475 0.40791 0.41301 0.41568 0.42276 0.42471 0.42746 0.44472 0.44765 0.44907 0.45831 0.46663 0.46822 0.47214 0.48276 0.48951 0.49663 0.50458 0.50966 0.52386 0.53007 0.53411 0.54212 0.54805 0.55993 0.57171 0.57434 0.58970 0.59356 0.59843 0.60792 0.61040 0.61433 0.62153 0.62710 0.63702 0.65445 0.65531 0.66375 0.67027 0.67385 0.68069 0.69448 0.70279 0.70632 0.71765 0.73252 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 1.13276 0.85882 0.99110 0.93155 0.87942 1.05461 1.35232 0.18816 0.36968 0.44332 1.13275 0.85884 0.98926 0.93518 1.16785 1.05901 1.06455 0.32101 0.37984 0.29466 1.15914 0.83105 0.80513 0.77303 0.92594 0.95356 1.19883 0.09131 0.08921 0.40372 1.15975 0.83027 0.88472 0.75946 1.02951 0.97764 0.91764 0.15584 -0.02150 0.28303 1.15968 0.83045 0.89401 0.65846 0.94985 0.96253 0.99179 0.06343 0.30748 0.16982 1.17433 0.81402 0.72734 0.59156 0.80066 0.86858 0.92933 0.03088 0.05681 0.19985 1.17425 0.81410 0.71972 0.68799 0.88577 0.87119 0.92603 0.16356 0.13624 0.22764 1.17443 0.81375 0.76768 0.42410 0.87208 0.88740 0.79509 0.17629 0.02819 0.19633 1.17440 0.81377 0.75521 0.42923 0.88055 0.92892 0.76900 -0.08836 -0.15173 0.17297 1.17433 0.81372 0.75290 0.46835 0.91111 0.90774 0.80022 -0.05457 -0.17448 0.18482 1.17436 0.81392 0.76369 0.31504 0.94739 0.82514 0.80626 -0.11530 -0.05347 0.19666 1.17425 0.81412 0.72662 0.71558 0.82688 0.92739 0.90569 0.11181 0.22177 0.12482 1.17431 0.81396 0.75726 0.39242 0.84465 0.92477 0.83038 0.10285 -0.06701 0.21516 1.17436 0.81405 0.74924 0.56297 0.90106 0.93673 0.78441 0.07977 0.18496 0.22917 1.17438 0.81400 0.75392 0.55874 0.89727 0.94880 0.76337 0.10110 0.18318 0.21025 1.17443 0.81385 0.76050 0.39529 0.87615 0.76823 0.92391 -0.14877 0.17095 -0.08579 1.17431 0.81408 0.74694 0.53093 0.91653 0.91806 0.80477 0.14559 0.01198 0.27028 1.17439 0.81400 0.75450 0.56227 0.93953 0.91429 0.75635 0.11806 0.08661 0.23228 1.17444 0.81414 0.75787 0.52337 0.90241 0.92800 0.76359 0.06488 0.08132 0.21621 1.17442 0.81415 0.75524 0.52770 0.92138 0.90619 0.77477 0.16202 -0.04571 0.23657 1.17442 0.81410 0.75455 0.54608 0.93069 0.91533 0.75422 0.09102 0.03693 0.23698 1.17438 0.81385 0.75879 0.44102 0.91655 0.85770 0.79906 -0.08012 0.18896 -0.04854 1.17437 0.81418 0.75086 0.53234 0.90046 0.93499 0.78237 -0.03639 0.14704 0.24979 1.17438 0.81398 0.75394 0.56775 0.93638 0.78007 0.90051 0.20693 0.21422 -0.01358 1.17439 0.81400 0.75644 0.56645 0.93200 0.77032 0.91072 0.15820 0.21547 0.05714 1.17444 0.81407 0.75940 0.54372 0.89667 0.75162 0.94642 0.01263 0.20740 0.13664 1.17440 0.81413 0.75546 0.54346 0.90513 0.77365 0.93062 0.03681 0.20634 0.07354 0.51221 0.22991 0.50698 0.24406 0.51251 0.25072 0.50623 0.22661 0.51034 0.20358 0.51557 0.23843 0.51249 0.21431 0.51770 0.23973 0.51327 0.22992 0.51553 0.25519 0.51540 0.25244 0.51610 0.25895 0.51565 0.25438 0.51020 0.19717 0.50649 0.20805 0.51413 0.24402 0.51380 0.24229 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 44 O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.201755 -0.202955 -0.230920 0.023643 0.012514 -0.193372 -0.606491 -0.135348 0.316029 0.215874 0.326308 -0.548943 0.011236 -0.416720 -0.405023 0.351243 -0.333469 -0.352283 -0.226220 -0.226728 -0.254334 0.178363 -0.250005 -0.334587 -0.355128 -0.243022 -0.213548 0.257885 0.248960 0.236765 0.267157 0.286083 0.246004 0.273196 0.242574 0.256806 0.229282 0.232154 0.224959 0.229965 0.292631 0.285458 0.241849 0.243911 0.00000 5.02316895e-01 -6.06145741e-01 -1.22558850e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2768 -1.5407 -3.1151 3.7024 -158.1188 -149.5016 -156.7107 -13.5054 15.8711 5.0140 -3.3417 5.2755 -1.9337 -13.5054 15.8711 5.0140 138.6861 6.7710 -37.5240 28.4827 -2.0147 -105.4188 -7.3093 -2.6067 -3.9581 -32.9909 -8874.7486 -3670.1521 -1201.2151 -243.6675 242.5719 -79.3786 -76.4431 177.6134 -10.2198 -2084.1642 -1772.1236 -985.3611 182.6673 14.6905 19.5012 0 -1161.6460705 5.033E-9 1.699E-5 -2.4845037,3.9221795,-1.4376758,-10.0409019,11.7997378,3.7278146 C01 [X(C22H17N3O2)] 0.5023169 -0.6061457 -1.2255885 @ -0.000013318 0.000001655 0.000028449 -0.000036575 -0.000005782 -0.000000363 0.000039681 -0.000048324 -0.000038487 0.000016728 0.000013579 -0.000006324 0.000041703 -0.000014025 -0.000052414 -0.000013466 0.000020292 0.000024577 0.000000583 -0.000004631 0.000008662 -0.000014526 -0.000015737 -0.000009148 -0.000004189 0.000005452 -0.000004993 -0.000005418 0.000003134 0.000002889 -0.000013803 0.000016690 -0.000001018 -0.000027907 0.000029264 0.000001745 -0.000012963 -0.000002905 0.000009642 0.000005923 -0.000006658 -0.000005566 0.000016077 -0.000002874 -0.000002690 0.000029882 0.000020654 -0.000014157 0.000005903 -0.000000723 0.000001075 0.000015352 -0.000004569 -0.000000209 -0.000009350 -0.000008912 0.000002049 0.000000699 0.000016786 -0.000003593 0.000001172 0.000003348 0.000001990 -0.000033824 -0.000024626 0.000095441 -0.000006754 0.000000797 0.000005483 0.000003636 -0.000000622 -0.000002294 0.000002530 0.000018610 -0.000069875 0.000014042 0.000007094 0.000005202 -0.000023308 -0.000006990 0.000016804 0.000001558 -0.000003500 0.000005373 -0.000000809 0.000003571 -0.000009555 -0.000000925 0.000000471 -0.000003421 0.000011885 -0.000009820 0.000001823 0.000004002 -0.000000970 -0.000000836 -0.000001862 -0.000000905 -0.000001445 -0.000003392 0.000004020 0.000000850 0.000000855 -0.000002690 0.000008748 -0.000000454 0.000000007 0.000003316 0.000003411 0.000001157 -0.000004126 0.000000630 -0.000003357 -0.000003097 -0.000001399 -0.000000102 0.000005423 0.000000170 0.000001291 0.000002283 0.000000525 -0.000003557 -0.000000580 0.000005935 -0.000001910 0.000007802 -0.000001015 0.000003956 -0.000002441 0.000002374 0.000002360 -0.000002993 338.2542999999998 AuxInfo=1/0/N:19,26,20,23,27,21,14,24,15,18,25,17,7,12,9,16,10,13,22,11,6,8,4,3,5,1,2/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2,26.1,27.1/rA:44O1O1NN2NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s4s6;s7;s8s9;s3;s3;s4s11;s9;s10;s12;s11;s13;s14;s15s19;s17;s5s16;s18s21;s16;s22;s24;s25s26;s6;s7;s7;s12;s12;s14;s15;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000288843 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:19,26,20,23,27,21,14,24,15,18,25,17,7,12,9,16,10,13,22,11,6,8,4,3,5,1,2/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2,26.1,27.1/rA:44O1O1NN2NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s4s6;s7;s8s9;s3;s3;s4s11;s9;s10;s12;s11;s13;s14;s15s19;s17;s5s16;s18s21;s16;s22;s24;s25s26;s6;s7;s7;s12;s12;s14;s15;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14077.inp" -scrdir="/scratch/" chk=000288843-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 000288843 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000020 0.025033 0.005824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.719414e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2287.8153046152 304 716 304 93 93 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 44 44 44 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 0 338.2542999999998 AuxInfo=1/0/N:19,26,20,23,27,21,14,24,15,18,25,17,7,12,9,16,10,13,22,11,6,8,4,3,5,1,2/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2,26.1,27.1/rA:44O1O1NN2NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s4s6;s7;s8s9;s3;s3;s4s11;s9;s10;s12;s11;s13;s14;s15s19;s17;s5s16;s18s21;s16;s22;s24;s25s26;s6;s7;s7;s12;s12;s14;s15;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275008 0.000000 5.770544 4.153809 0.000000 8.604297 7.000029 2.868723 0.000000 1.290905 1.296022 4.518741 7.370890 0.000000 6.802294 4.914728 1.482018 2.529609 5.514916 0.000000 6.868697 5.001331 2.580158 3.687724 5.598839 1.557368 0.000000 8.139997 6.381243 2.455599 1.312881 6.862391 1.543248 2.444802 0.000000 8.371799 6.527414 3.688221 3.617292 7.105030 2.419936 1.527018 2.351914 0.000000 8.991485 7.184821 3.631043 2.493160 7.705886 2.431374 2.430073 1.464130 1.424690 0.000000 6.407965 5.016287 1.416592 2.500749 5.258379 2.457498 3.831017 2.778565 4.667025 4.200492 0.000000 4.340977 2.710811 1.469947 4.338600 3.072935 2.524865 3.066301 3.818202 4.488937 4.802312 2.498399 0.000000 7.847153 6.401108 2.461115 1.421153 6.685254 2.820235 4.238718 2.323763 4.615098 3.735086 1.445060 3.812524 0.000000 9.287709 7.472964 5.045880 4.888397 8.062230 3.795761 2.649224 3.683585 1.407345 2.454371 6.068336 5.701607 5.981508 0.000000 10.381318 8.598266 4.960379 3.179273 9.099366 3.815002 3.773167 2.606602 2.473747 1.414426 5.337032 6.191160 4.582746 2.864610 0.000000 3.681377 2.867093 2.519784 5.162566 2.542367 3.707168 3.958624 4.757891 5.308134 5.654580 3.277550 1.536378 4.585491 6.414858 6.977948 0.000000 5.959767 4.933058 2.491993 3.772444 4.985650 3.763085 5.064434 4.195855 6.036400 5.619385 1.420684 2.923767 2.461965 7.429315 6.735629 3.366698 0.000000 8.699650 7.425221 3.755043 2.436161 7.628547 4.215198 5.650469 3.603024 5.943462 4.922381 2.474785 4.972660 1.414617 7.275443 5.532958 5.617068 2.826123 0.000000 10.636617 8.834389 6.064395 5.260296 9.399530 4.786372 3.899367 4.252611 2.431527 2.806083 6.897256 6.904904 6.536710 1.417154 2.459163 7.603620 8.301542 7.695957 0.000000 11.126283 9.328352 6.029724 4.565363 9.857551 4.795212 4.335242 3.838818 2.824298 2.427216 6.590958 7.111085 5.950485 2.467920 1.411391 7.845111 8.002778 6.940277 1.420402 0.000000 7.063555 6.215844 3.773599 4.244077 6.209515 4.886837 6.284884 5.004151 7.090535 6.453686 2.460027 4.334577 2.827842 8.491766 7.396388 4.687529 1.411796 2.434936 9.225403 8.745240 0.000000 2.385888 2.390871 3.865833 6.576206 1.484388 5.005077 5.104562 6.154485 6.517495 7.001766 4.556178 2.620682 5.924570 7.516617 8.339019 1.426704 4.352722 6.864477 8.773621 9.133983 5.581287 0.000000 8.373021 7.358501 4.277503 3.737075 7.440300 5.079539 6.542003 4.780313 7.063396 6.174792 2.861595 5.195673 2.458546 8.436928 6.891345 5.677150 2.459605 1.409166 8.970880 8.290526 1.415397 6.737428 0.000000 4.794805 4.269598 2.835490 4.857974 3.801331 3.974205 4.196967 4.610468 5.271507 5.438321 3.351399 2.550952 4.388129 6.348839 6.616041 1.417270 3.550506 5.340616 7.381176 7.495553 4.688071 2.415345 5.487255 0.000000 2.735884 3.622574 5.002637 7.512221 2.458071 6.168614 6.172972 7.167321 7.486601 7.955647 5.571128 3.923444 6.862286 8.405576 9.221435 2.492254 5.260047 7.702321 9.612570 9.975427 6.336101 1.416361 7.493932 2.815386 0.000000 4.986068 5.063343 4.240590 6.045701 4.279289 5.347633 5.424924 5.873617 6.407362 6.597631 4.624999 3.865634 5.574669 7.355345 7.674017 2.472948 4.612265 6.369879 8.335641 8.475308 5.561911 2.797143 6.386673 1.410257 2.433558 0.000000 4.138111 4.810554 5.155060 7.287007 3.760969 6.312762 6.309117 7.049443 7.438872 7.780982 5.602506 4.412217 6.716194 8.333172 8.927353 2.876603 5.373734 7.489061 9.414346 9.679090 6.331566 2.438684 7.341789 2.451212 1.405234 1.414941 0.000000 7.038221 4.970569 2.147685 3.014642 5.778356 1.117986 2.190007 2.171038 2.948401 2.969851 2.883449 2.937493 3.201117 4.207482 4.246510 4.355742 4.050415 4.465505 5.171402 5.189153 5.097560 5.531946 5.276396 4.864438 6.810782 6.265828 7.124405 0.000000 6.364617 4.760458 2.641563 4.089738 5.129475 2.194005 1.109197 2.994445 2.173468 3.035409 3.944265 2.882449 4.513319 3.088414 4.307545 3.345054 5.054455 5.907939 4.332029 4.820701 6.325830 4.444561 6.699105 3.413298 5.356083 4.512451 5.384632 3.056942 0.000000 6.649130 4.642291 3.182841 4.605447 5.421101 2.235753 1.103852 3.365415 2.203723 3.300600 4.499111 3.275305 5.051915 2.950914 4.572125 4.271175 5.614991 6.450301 4.307005 4.961128 6.892248 5.207109 7.259108 4.799102 6.356914 6.008970 6.702957 2.407162 1.788004 0.000000 4.054813 2.370523 2.137017 4.851110 2.889715 3.176790 3.928701 4.477511 5.341728 5.579856 2.718010 1.109013 4.097112 6.574424 6.959283 2.178375 2.734489 5.076721 7.772447 7.937288 4.066501 2.854091 5.076362 3.345907 4.216415 4.558667 4.914198 3.250728 3.914186 3.975088 0.000000 4.406655 2.474737 2.101318 4.799878 3.127452 2.529851 2.577211 4.001999 4.098615 4.714021 3.373649 1.102238 4.537226 5.160839 6.126198 2.155252 3.971177 5.801098 6.466969 6.872482 5.372076 2.962134 6.158678 3.205929 4.283960 4.443726 4.886194 2.816921 2.463188 2.463902 1.747296 0.000000 9.086441 7.310293 5.498872 5.794995 7.918350 4.333701 2.942807 4.534705 2.183327 3.454369 6.669186 5.894931 6.773107 1.095930 3.960477 6.536492 7.965318 8.119486 2.184967 3.459684 9.125375 7.482687 9.204972 6.588928 8.344026 7.529338 8.364213 4.693135 3.237898 2.908275 6.762388 5.189210 0.000000 10.952465 9.212470 5.330447 3.008004 9.675181 4.335514 4.606188 2.903697 3.461549 2.178500 5.423127 6.682282 4.416572 3.958891 1.094424 7.460194 6.758030 5.120155 3.460209 2.192966 7.217609 8.863492 6.520111 7.014509 9.723950 8.050761 9.363178 4.726073 5.119885 5.456978 7.381188 6.768461 5.054792 0.000000 4.935468 4.113461 2.756176 4.676108 4.046062 4.159686 5.274488 4.888634 6.442456 6.244739 2.189206 2.595548 3.462921 7.796314 7.461099 2.806229 1.093729 3.919317 8.797242 8.651835 2.163910 3.519973 3.439895 3.277473 4.436613 4.244789 4.748443 4.430829 5.145286 5.683182 2.201208 3.657830 8.200362 7.598774 0.000000 9.764674 8.436761 4.608540 2.608607 8.671294 4.815831 6.183875 3.898067 6.221039 5.026206 3.449881 5.922412 2.148925 7.465932 5.359597 6.587422 3.919929 1.094727 7.688177 6.761721 3.441028 7.877122 2.191812 6.215128 8.691327 7.206064 8.396781 5.041353 6.507567 7.028372 6.086776 6.678475 8.397339 4.750062 5.013073 0.000000 11.412305 9.633373 7.094290 6.349302 10.204165 5.819112 4.813884 5.347153 3.425625 3.901880 7.973525 7.852852 7.631917 2.178706 3.445720 8.504000 9.371744 8.783658 1.095868 2.179502 10.314530 9.609496 10.064148 8.283374 10.404363 9.168179 10.201620 6.167918 5.182661 5.087925 8.730351 7.338848 2.511694 4.360881 9.836025 8.749531 0.000000 12.205678 10.420080 7.041646 5.319363 10.937695 5.831504 5.429949 4.764169 3.919725 3.425437 7.503422 8.169718 6.735049 3.453649 2.176316 8.881050 8.902294 7.595177 2.179517 1.095570 9.549817 10.182640 8.978698 8.461620 10.988383 9.390216 10.628034 6.193764 5.892721 6.045623 8.987069 7.960482 4.355066 2.532104 9.605944 7.279781 2.499054 0.000000 7.038998 6.476692 4.655206 5.339193 6.354337 5.858618 7.217267 6.077475 8.109135 7.527201 3.444867 4.967638 3.923603 9.509558 8.488392 5.152750 2.167110 3.430709 10.285122 9.832030 1.095804 5.814743 2.181024 5.218807 6.451300 5.920816 6.503903 6.030974 7.200795 7.763030 4.549000 6.024893 10.099045 8.308035 2.472726 4.355761 11.370600 10.641601 0.000000 9.246327 8.337241 5.371993 4.612604 8.381229 6.139571 7.609144 5.744171 8.062832 7.094773 3.956085 6.264793 3.449899 9.418134 7.691120 6.691797 3.450844 2.178692 9.872201 9.100114 2.184403 7.689893 1.094529 6.456864 8.372744 7.251634 8.177846 6.294570 7.774989 8.332782 6.090418 7.238386 10.222575 7.205633 4.339610 2.538635 10.959864 9.712783 2.518630 0.000000 5.767386 4.946744 2.386379 3.884963 4.687533 3.379820 3.737853 3.719352 4.598544 4.559506 2.785346 2.704075 3.558049 5.735159 5.662726 2.154451 3.308321 4.554146 6.643486 6.611591 4.367794 3.403825 4.913742 1.093485 3.908807 2.178120 3.443533 4.370041 3.059246 4.539069 3.587326 3.379368 6.133875 5.990847 3.385261 5.335954 7.591437 7.541752 5.077686 5.897689 0.000000 2.350489 3.885203 5.972768 8.559240 2.613429 7.120205 7.078213 8.192579 8.431097 8.969855 6.540918 4.783440 7.871677 9.301101 10.254677 3.463889 6.129736 8.680749 10.546347 10.974803 7.159736 2.163726 8.386865 3.907745 1.093032 3.439017 2.188422 7.688477 6.279077 7.150384 4.929647 5.048714 9.157691 10.783167 5.216368 9.692674 11.302697 11.998412 7.159945 9.230587 5.001057 0.000000 6.055220 6.137469 4.829310 6.165502 5.374387 5.839345 5.904894 6.104331 6.676730 6.741065 5.077778 4.721045 5.797695 7.564937 7.665147 3.455048 5.134052 6.489934 8.401370 8.444366 5.917687 3.892234 6.566726 2.170113 3.428530 1.095166 2.181071 6.837034 4.974606 6.614088 5.469497 5.312081 7.813058 7.965771 4.941983 7.214226 9.210453 9.278815 6.303529 7.358852 2.502597 4.353330 0.000000 4.778983 5.759291 6.213863 8.215835 4.628116 7.356737 7.302027 8.020169 8.366428 8.702937 6.602186 5.506506 7.655850 9.193826 9.788632 3.970985 6.316887 8.352654 10.230835 10.499035 7.164923 3.432823 8.154722 3.445687 2.170682 2.186257 1.094383 8.196918 6.332506 7.708180 5.990136 5.961025 9.200092 10.206542 5.699490 9.228484 10.975712 11.412080 7.256215 8.924072 4.352414 2.529422 2.522985 0.000000 C22H17N3O2 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 0 338.2542999999998 AuxInfo=1/0/N:19,26,20,23,27,21,14,24,15,18,25,17,7,12,9,16,10,13,22,11,6,8,4,3,5,1,2/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2,26.1,27.1/rA:44O1O1NN2NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s4s6;s7;s8s9;s3;s3;s4s11;s9;s10;s12;s11;s13;s14;s15s19;s17;s5s16;s18s21;s16;s22;s24;s25s26;s6;s7;s7;s12;s12;s14;s15;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2675326 0.1299838 0.1028082 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= 19306 NPrTT= 100299 LenC2= 16394 LenP2D= 51294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.12D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 292 292 292 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1161.15904218713 -1160.78317990686 0.375862280275 -1158.37026640661 2.412913500246 -1161.41959861968 -3.049332213074 -1161.60930777728 -0.189709157595 -1161.62890571512 -0.019597937844 -1161.63282716042 -0.003921445299 -1161.64486392580 -0.012036765374 -1161.64582689618 -0.000962970386 -1161.64591692149 -0.000090025304 -1161.64594508108 -0.000028159592 -1161.64594638022 -0.000001299145 -1161.64604607762 -0.000099697397 -1161.64606424824 -0.000018170617 -1161.64605294198 0.000011306255 -1161.64606434261 -0.000011400632 -1161.64606529095 -0.000000948336 -1161.64606531999 -0.000000029042 -1161.64606532134 -0.000000001343 -1161.64606532157 -0.000000000233 -1161.64606532152 0.000000000046 -1161.64606532 21 1.155985479050e+03 -7.279198134715e+03 2.673751285727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.04D+03 1.83D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 7.94D+02 1.07D+01. 132 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.96D+00 1.02D-01. 132 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.66D-03 3.02D-03. 109 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.31D-07 4.07D-05. 20 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.54D-11 4.42D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.55D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 660 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.250 41.885 313.228 -16.863 12.645 189.976 722.335 78.755 648.188 -38.608 57.487 399.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8523.700S 2018-04-14T04:47:14.000+02:00 -18.80598 -18.80574 -14.21731 -14.03652 -14.00107 -9.98426 -9.95946 -9.95806 -9.95562 -9.95175 -9.95075 -9.94209 -9.93973 -9.93756 -9.93422 -9.93143 -9.92812 -9.92242 -9.92079 -9.91972 -9.91743 -9.91653 -9.91595 -9.90731 -9.90536 -9.90191 -9.89908 -1.11522 -0.95898 -0.90110 -0.85060 -0.82210 -0.80527 -0.76909 -0.74643 -0.74328 -0.72601 -0.69692 -0.68172 -0.67272 -0.66744 -0.64695 -0.63473 -0.60394 -0.57915 -0.57248 -0.55178 -0.54836 -0.53734 -0.53036 -0.50088 -0.49357 -0.49068 -0.47593 -0.46587 -0.46020 -0.45473 -0.45371 -0.44110 -0.42745 -0.42399 -0.41317 -0.40721 -0.40579 -0.40088 -0.39683 -0.38720 -0.38486 -0.37627 -0.37161 -0.36360 -0.36227 -0.34907 -0.34763 -0.34529 -0.33615 -0.32885 -0.32095 -0.31809 -0.31208 -0.30523 -0.29690 -0.27513 -0.26537 -0.26412 -0.26086 -0.25295 -0.24540 -0.24193 -0.23377 -0.21537 -0.20166 -0.17456 -0.14301 -0.09176 -0.06724 -0.05687 -0.04789 -0.02901 -0.02593 0.00966 0.04829 0.05972 0.07158 0.07649 0.08250 0.08472 0.09414 0.09714 0.10815 0.11182 0.11267 0.11643 0.12189 0.12463 0.12833 0.13375 0.13669 0.13902 0.14064 0.14487 0.14920 0.15973 0.16494 0.16848 0.17929 0.18219 0.19069 0.19760 0.20070 0.20528 0.21097 0.21709 0.22184 0.22741 0.23001 0.23965 0.24104 0.24427 0.25149 0.25585 0.26108 0.26590 0.27128 0.27729 0.28300 0.28586 0.29278 0.29652 0.29688 0.30436 0.30838 0.31284 0.31459 0.32373 0.32743 0.32911 0.33570 0.34059 0.34323 0.34757 0.35461 0.35540 0.36012 0.36156 0.36306 0.36954 0.37269 0.37636 0.37990 0.38593 0.39051 0.39198 0.39320 0.39649 0.40475 0.40791 0.41300 0.41568 0.42276 0.42471 0.42747 0.44472 0.44765 0.44906 0.45831 0.46663 0.46822 0.47214 0.48276 0.48952 0.49664 0.50458 0.50966 0.52387 0.53007 0.53411 0.54212 0.54804 0.55993 0.57170 0.57434 0.58970 0.59356 0.59843 0.60792 0.61040 0.61433 0.62153 0.62710 0.63702 0.65445 0.65531 0.66374 0.67027 0.67385 0.68069 0.69448 0.70280 0.70632 0.71766 0.73252 0.73846 0.74982 0.75562 0.77402 0.80126 0.80715 0.82376 0.86670 0.88056 0.89770 0.90424 0.90916 0.92601 0.92865 0.94130 0.94997 0.95495 0.95795 0.96630 0.97420 0.98299 0.98868 1.00292 1.01463 1.02736 1.03407 1.04471 1.05961 1.08565 1.12532 1.12929 1.14109 1.15136 1.15945 1.17537 1.18216 1.20364 1.21417 1.22988 1.23414 1.25702 1.28614 1.30173 1.30372 1.33705 1.36316 1.41285 1.44953 1.48244 1.49290 1.50241 1.51469 1.56716 1.66937 1.74378 22.27146 22.30960 22.36996 22.50708 22.51323 22.54934 22.56008 22.57046 22.58389 22.59552 22.61689 22.63040 22.64292 22.65625 22.66940 22.67423 22.68968 22.69667 22.71784 22.75242 22.78061 22.78806 31.33708 31.56753 31.58121 41.44950 41.54756 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 44 O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.201755 -0.202961 -0.230910 0.023616 0.012515 -0.193425 -0.606477 -0.135302 0.316034 0.215889 0.326276 -0.548991 0.011207 -0.416713 -0.405031 0.351208 -0.333436 -0.352271 -0.226222 -0.226723 -0.254332 0.178349 -0.249998 -0.334551 -0.355093 -0.243015 -0.213543 0.257905 0.248955 0.236760 0.267172 0.286091 0.246003 0.273194 0.242585 0.256806 0.229282 0.232151 0.224960 0.229961 0.292617 0.285453 0.241848 0.243910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.201755 -0.202961 -0.230910 0.023616 0.012515 0.064480 -0.120763 -0.135302 0.316034 0.215889 0.326276 0.004272 0.011207 -0.170710 -0.131836 0.351208 -0.090851 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