Gaussian 09 GINC-KIMIK2025 CBGUSER 000211547 EM64L-G09RevD.01 19-Nov-2017 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 326.2435999999998 0 1 AuxInfo=1/0/N:14,15,26,25,22,23,21,18,19,17,24,7,6,16,11,12,13,20,8,10,9,5,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:49O1ONNN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s6;;s1s3s8;s5;s8s10;s8;s10;s4;s4;s13;s13;s12;s12;s2s16;s17;s18;s19;s20s21;s22s23;s2;s6;s6;s7;s7;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11933.inp" -scrdir="/scratch/" chk=000211547.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 000211547 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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 R49 R50 R51 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 26 26 9 20 26 5 6 9 7 14 15 10 7 27 28 29 30 9 11 12 11 13 31 18 19 16 17 32 33 34 35 36 37 20 38 21 39 22 40 23 41 24 24 42 25 43 25 44 45 46 47 48 49 1.2164 1.3762 1.4481 1.3411 1.4995 1.4464 1.4974 1.4918 1.4925 1.3317 1.5442 1.1157 1.1134 1.1096 1.1139 1.4757 1.3628 1.4748 1.4462 1.4838 1.0928 1.4053 1.4061 1.3932 1.4094 1.1021 1.0994 1.1031 1.0997 1.1022 1.1021 1.4113 1.0891 1.3937 1.0865 1.3966 1.0925 1.3968 1.0882 1.3996 1.4003 1.0907 1.3986 1.0892 1.3985 1.0887 1.0838 1.0883 1.0937 1.0936 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 20 5 5 6 7 7 14 3 3 3 3 7 7 27 4 4 4 6 6 29 9 9 11 1 1 3 5 5 11 8 8 10 8 8 18 10 10 16 4 4 4 32 32 33 4 4 4 35 35 36 13 13 20 13 13 21 12 12 22 12 12 23 2 2 16 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 47 47 48 2 3 3 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 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 26 26 26 26 6 9 9 14 15 15 10 7 27 28 27 28 28 6 29 30 29 30 30 11 12 12 3 8 8 11 13 13 10 31 31 18 19 19 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 21 39 39 22 40 40 23 41 41 16 24 24 24 42 42 25 43 43 25 44 44 21 45 45 23 46 46 47 48 49 48 49 49 117.9239 115.1311 125.1031 119.7513 111.2555 111.102 110.6742 118.8828 110.1848 108.082 109.8686 110.0522 111.0684 107.5007 105.9163 113.6642 111.3608 110.6406 108.9438 106.2972 119.8355 117.9585 122.206 117.7016 128.1086 114.1875 122.1659 117.7957 120.0384 119.8127 121.8375 118.3469 120.577 119.8989 119.5231 120.1228 119.242 120.6309 108.8688 115.0585 108.9003 108.2951 106.9203 108.499 114.9869 108.6771 109.2824 108.2796 108.248 107.0842 118.3976 121.835 119.7642 119.6792 120.0668 120.248 120.0606 119.8778 120.051 120.0648 120.2296 119.7014 112.4179 125.6266 121.9553 121.0966 119.7047 119.1987 120.2648 119.7118 120.0228 120.2311 119.8121 119.9566 118.2396 121.7273 120.0328 119.848 120.0729 120.0782 110.3544 110.3548 101.6962 112.0345 110.9643 110.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 20 6 9 5 5 5 9 9 9 5 5 6 6 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 3 3 3 3 3 27 27 27 28 28 28 11 11 12 12 9 9 12 12 9 9 11 11 5 5 13 13 5 5 11 11 8 8 19 19 8 8 18 18 10 10 17 17 10 10 16 16 13 13 38 38 13 13 39 39 12 12 40 40 12 12 41 41 2 2 16 16 17 17 42 42 18 18 43 43 19 19 44 44 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 26 26 26 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 16 24 47 48 49 10 10 7 27 28 7 27 28 1 8 1 8 6 29 30 6 29 30 32 33 34 32 33 34 35 36 37 35 36 37 11 13 4 29 30 4 29 30 4 29 30 1 3 1 3 10 31 10 31 18 19 18 19 8 31 8 31 16 17 16 17 22 40 22 40 23 41 23 41 20 38 20 38 21 39 21 39 2 24 2 24 24 42 24 42 25 43 25 43 25 44 25 44 21 45 21 45 20 45 20 45 23 46 23 46 22 46 22 46 -179.6697 0.5148 61.9755 -62.3878 179.7834 -179.4275 -0.8195 104.4292 -135.2844 -18.2611 -74.259 46.0274 163.0507 179.5047 0.0097 -1.9469 178.5581 -138.0421 100.2778 -19.747 98.1667 -23.5134 -143.5381 176.3978 -61.8665 60.159 -59.5682 62.1674 -175.8071 65.9027 -172.5762 -56.0377 -58.2191 63.302 179.8405 0.69 -179.3351 -173.8806 -50.2784 66.2301 67.0275 -169.3703 -52.8619 -51.8977 71.7045 -171.7871 -178.4807 0.9511 1.5398 -179.0285 -1.0982 178.2696 178.8805 -1.7517 -40.2382 140.1245 139.7828 -39.8546 0.2722 -179.1176 -179.7022 0.908 53.1202 -127.6288 -126.9043 52.3467 -178.6656 2.5185 0.9731 -177.8428 178.8065 -1.934 -0.8347 178.4248 179.0479 -1.6085 -0.1926 179.1511 -179.1103 1.7816 0.1368 -178.9713 -179.8386 -0.0153 0.8038 -179.3729 0.1323 -179.8015 179.2387 -0.695 -0.3976 179.9062 178.4162 -1.2799 0.1197 179.9506 -179.1437 0.6872 -179.9272 -0.1265 0.2738 -179.9255 -0.3312 179.8646 179.6029 -0.2013 -0.3227 -179.9872 179.3725 -0.292 0.4618 -179.8738 -179.3689 0.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16405 LenP2D= 49567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00246 0.00286 0.00423 0.00465 0.00480 0.00919 0.01027 0.01049 0.01196 0.01571 0.01703 0.01749 0.01831 0.01863 0.01901 0.01989 0.02000 0.02013 0.02033 0.02045 0.02058 0.02068 0.02074 0.02088 0.02094 0.02099 0.02105 0.02111 0.02118 0.02121 0.02124 0.02130 0.02137 0.02597 0.04093 0.04267 0.04443 0.05267 0.05530 0.06826 0.06878 0.07246 0.07334 0.08889 0.09245 0.09927 0.10603 0.12646 0.12831 0.15464 0.15690 0.15815 0.15991 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16040 0.16045 0.16082 0.16114 0.16195 0.16450 0.18296 0.18468 0.20719 0.21843 0.22005 0.22020 0.22038 0.22834 0.23356 0.23506 0.23639 0.24179 0.24902 0.24931 0.25000 0.25054 0.25451 0.25530 0.26565 0.27563 0.28526 0.31649 0.32021 0.32253 0.32392 0.32548 0.32606 0.32847 0.33307 0.33360 0.33448 0.33455 0.33487 0.33728 0.33791 0.33867 0.34037 0.34400 0.34443 0.34553 0.34580 0.34750 0.34873 0.34911 0.34975 0.35014 0.35071 0.35188 0.35359 0.35443 0.35623 0.36371 0.38122 0.39348 0.41009 0.41236 0.41538 0.42257 0.44592 0.44645 0.45311 0.45683 0.45921 0.46152 0.46296 0.47566 0.49869 0.50360 0.51086 0.54784 0.57956 0.88964 RFO step: Lambda=-3.34049719D-08. 1 2 0.00140079 0.00000071 0.00000038 0.00000004 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 R49 R50 R51 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 A83 A84 A85 A86 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 2.40713 2.65305 2.76753 2.58757 2.80042 2.71054 2.78901 2.78890 2.78898 2.55667 2.93096 2.07910 2.07952 2.11424 2.08640 2.79146 2.63620 2.80782 2.71324 2.81665 2.06537 2.69239 2.69482 2.67403 2.69218 2.08879 2.11563 2.08593 2.11622 2.08770 2.08601 2.66981 2.06497 2.66109 2.06747 2.66638 2.06343 2.66231 2.07136 2.68059 2.67062 2.07045 2.67106 2.07040 2.67420 2.07059 2.06687 2.07061 2.09309 2.09310 2.07831 2.05199 2.00129 2.21954 2.06120 1.98510 1.98074 1.96220 2.04814 1.94440 1.89548 1.86082 1.89694 1.94014 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0.00002 -0.00018 -0.00012 0.00008 -0.00003 0.00002 -0.00002 -0.00014 -0.00008 -0.00032 -0.00029 -0.00026 -0.00021 -0.00019 -0.00015 -0.00004 -0.00005 -0.00008 -0.00015 -0.00016 -0.00019 -0.00001 -0.00025 -0.00051 -0.00044 -0.00044 -0.00047 -0.00039 -0.00040 -0.00050 -0.00043 -0.00043 0.00004 -0.00003 0.00002 -0.00005 0.00002 0.00011 0.00004 0.00013 0.00006 0.00005 0.00004 0.00003 0.00000 -0.00009 0.00026 0.00017 -0.00146 -0.00140 -0.00171 -0.00165 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00003 -0.00020 0.00003 -0.00014 0.00003 -0.00001 0.00004 0.00000 -0.00006 -0.00008 0.00011 0.00009 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00004 0.00003 0.00007 0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00004 0.00001 -0.00019 -0.00007 -0.00007 -0.00009 -0.00007 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00009 -0.00006 0.00001 0.00008 0.00004 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00000 0.00002 0.00017 0.00016 0.00005 0.00003 0.00005 0.00006 -0.00009 -0.00006 0.00012 -0.00008 -0.00007 0.00005 -0.00002 0.00008 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00006 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00009 0.00000 0.00009 -0.00001 0.00002 -0.00005 0.00001 -0.00007 -0.00001 0.00003 -0.00002 0.00002 0.00011 -0.00013 0.00001 -0.00009 0.00008 -0.00001 0.00005 -0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00006 -0.00002 -0.00003 -0.00030 -0.00028 0.00038 0.00031 0.00034 0.00014 0.00013 0.00067 0.00067 0.00056 0.00068 0.00067 0.00056 -0.00013 -0.00030 -0.00014 -0.00031 0.00062 0.00053 0.00057 0.00023 0.00014 0.00018 -0.00086 -0.00082 -0.00077 -0.00043 -0.00039 -0.00034 0.00040 0.00039 0.00030 -0.00005 -0.00006 -0.00014 0.00006 -0.00026 -0.00096 -0.00090 -0.00090 -0.00103 -0.00096 -0.00097 -0.00096 -0.00090 -0.00090 0.00009 0.00028 0.00005 0.00024 -0.00013 0.00005 -0.00009 0.00010 0.00012 0.00009 0.00008 0.00005 -0.00005 -0.00024 0.00029 0.00011 -0.00114 -0.00107 -0.00146 -0.00140 -0.00007 -0.00009 -0.00004 -0.00006 0.00005 0.00005 0.00001 0.00001 0.00008 0.00004 0.00002 -0.00003 -0.00006 -0.00023 0.00000 -0.00016 0.00002 -0.00001 0.00007 0.00004 -0.00004 -0.00007 0.00013 0.00010 0.00004 0.00004 0.00006 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00011 -0.00003 -0.00009 0.00005 0.00011 0.00008 0.00014 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00002 2.40714 2.65300 2.76752 2.58761 2.80043 2.71035 2.78894 2.78883 2.78888 2.55660 2.93095 2.07913 2.07951 2.11419 2.08641 2.79156 2.63614 2.80783 2.71333 2.81669 2.06537 2.69241 2.69485 2.67403 2.69218 2.08882 2.11559 2.08595 2.11620 2.08773 2.08604 2.66986 2.06496 2.66107 2.06746 2.66638 2.06343 2.66231 2.07136 2.68056 2.67065 2.07046 2.67105 2.07040 2.67422 2.07059 2.06685 2.07061 2.09309 2.09309 2.07832 2.05207 2.00126 2.21954 2.06122 1.98527 1.98089 1.96225 2.04817 1.94445 1.89554 1.86073 1.89688 1.94026 1.92556 1.93068 1.96291 1.90182 1.90027 1.88448 1.88145 2.05997 2.10290 2.12032 2.07582 2.21525 1.99212 2.11091 2.02831 2.14386 2.13484 2.07664 2.07080 2.12520 2.09544 2.06234 2.08979 2.11841 2.07497 1.91101 1.98276 1.91464 1.88110 1.88366 1.88793 1.97216 1.91362 1.92872 1.88691 1.88058 1.87899 2.10522 2.09480 2.08317 2.09553 2.11156 2.07591 2.10430 2.07970 2.09910 2.11361 2.09214 2.07677 2.00827 2.17041 2.10450 2.11623 2.08662 2.08032 2.10556 2.08357 2.09404 2.09680 2.09020 2.09611 2.06989 2.12075 2.09255 2.08350 2.10096 2.09866 1.94363 1.94429 1.83409 1.91238 1.91423 1.91375 -3.13847 0.00654 1.06516 -1.07560 3.13649 -3.12168 -0.03319 1.65346 -2.54103 -0.46623 -1.44016 0.64853 2.72333 -3.10179 0.03799 -0.01491 3.12487 -2.59763 1.55653 -0.52854 1.41271 -0.71632 -2.80138 3.01483 -1.16451 0.95072 -0.98626 1.11759 -3.05037 1.17052 -3.00661 -0.93816 -1.11380 0.99226 3.06071 -0.00234 -3.12883 -3.07008 -0.90469 1.13350 1.12520 -2.99259 -0.95440 -0.99734 1.16805 -3.07695 3.13169 -0.00792 -0.01154 3.13203 -0.02334 3.07176 3.11990 -0.06818 -0.49259 2.67091 2.64730 -0.47238 0.03014 -3.06511 -3.12757 0.06037 0.22261 -2.91293 -2.90358 0.24407 -3.09542 0.06015 0.02467 -3.10295 3.10157 -0.07968 -0.01890 3.08304 -3.13910 0.00146 -0.00342 3.13714 -3.14157 0.02090 0.00603 -3.11469 -3.14113 -0.00281 0.00150 3.13981 -0.00249 -3.13877 3.11866 -0.01763 -0.01313 3.13491 3.11433 -0.02081 0.00137 3.12941 -3.10091 0.02713 -3.13885 0.00191 0.00634 -3.13608 -0.00371 3.13871 3.13260 -0.00817 -0.00489 -3.13356 3.13022 0.00154 0.01072 3.13942 -3.11727 0.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.006166 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.208045e-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 R49 R50 R51 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 26 26 9 20 26 5 6 9 7 14 15 10 7 27 28 29 30 9 11 12 11 13 31 18 19 16 17 32 33 34 35 36 37 20 38 21 39 22 40 23 41 24 24 42 25 43 25 44 45 46 47 48 49 1.2738 1.4039 1.4645 1.3693 1.4819 1.4344 1.4759 1.4758 1.4759 1.3529 1.551 1.1002 1.1004 1.1188 1.1041 1.4772 1.395 1.4858 1.4358 1.4905 1.0929 1.4248 1.426 1.415 1.4246 1.1053 1.1195 1.1038 1.1199 1.1048 1.1039 1.4128 1.0927 1.4082 1.0941 1.411 1.0919 1.4088 1.0961 1.4185 1.4132 1.0956 1.4135 1.0956 1.4151 1.0957 1.0937 1.0957 1.1076 1.1076 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 20 5 5 6 7 7 14 3 3 3 3 7 7 27 4 4 4 6 6 29 9 9 11 1 1 3 5 5 11 8 8 10 8 8 18 10 10 16 4 4 4 32 32 33 4 4 4 35 35 36 13 13 20 13 13 21 12 12 22 12 12 23 2 2 16 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 47 47 48 2 3 3 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 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 26 26 26 26 6 9 9 14 15 15 10 7 27 28 27 28 28 6 29 30 29 30 30 11 12 12 3 8 8 11 13 13 10 31 31 18 19 19 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 21 39 39 22 40 40 23 41 41 16 24 24 24 42 42 25 43 43 25 44 44 21 45 45 23 46 46 47 48 49 48 49 49 117.5704 114.6654 127.1702 118.0982 113.7377 113.488 112.4255 117.3496 111.406 108.6033 106.6172 108.6869 111.1619 110.331 110.6241 112.4639 108.9673 108.873 107.9727 107.8019 118.0288 120.4864 121.4847 118.9341 126.9274 114.1384 120.9479 116.2129 122.833 122.3173 118.9821 118.648 121.7623 120.0621 118.1641 119.7351 121.3759 118.8881 109.4931 113.6019 109.6991 107.7778 107.9309 108.17 112.9913 109.6428 110.5062 108.1151 107.7487 107.6623 120.6206 120.0213 119.3581 120.0639 120.9767 118.9487 120.5671 119.163 120.2651 121.1016 119.8677 118.9924 115.0677 124.3549 120.5771 121.2504 119.5566 119.1923 120.6395 119.3801 119.9793 120.137 119.7593 120.0992 118.5984 121.5089 119.8927 119.3759 120.3754 120.2446 111.3631 111.3983 105.086 109.5679 109.6785 109.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 20 20 20 6 9 5 5 5 9 9 9 5 5 6 6 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 3 3 3 3 3 27 27 27 28 28 28 11 11 12 12 9 9 12 12 9 9 11 11 5 5 13 13 5 5 11 11 8 8 19 19 8 8 18 18 10 10 17 17 10 10 16 16 13 13 38 38 13 13 39 39 12 12 40 40 12 12 41 41 2 2 16 16 17 17 42 42 18 18 43 43 19 19 44 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 20 20 26 26 26 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 16 24 47 48 49 10 10 7 27 28 7 27 28 1 8 1 8 6 29 30 6 29 30 32 33 34 32 33 34 35 36 37 35 36 37 11 13 4 29 30 4 29 30 4 29 30 1 3 1 3 10 31 10 31 18 19 18 19 8 31 8 31 16 17 16 17 22 40 22 40 23 41 23 41 20 38 20 38 21 39 21 39 2 24 2 24 24 42 24 42 25 43 25 43 25 44 25 44 21 45 21 45 20 45 20 45 23 46 23 46 22 46 22 -179.8037 0.3908 61.0072 -61.6451 179.6881 -178.8669 -1.9093 94.6977 -145.6285 -26.7451 -82.5543 37.1195 156.0029 -177.7124 2.1938 -0.8467 179.0595 -148.8685 89.1521 -30.3155 80.9292 -41.0502 -160.5178 172.7864 -66.6747 54.5163 -56.4837 64.0552 -174.7538 67.0432 -172.2884 -53.77 -63.8132 56.8552 175.3737 -0.1372 -179.2538 -175.8476 -51.7836 64.9965 64.5281 -171.4078 -54.6278 -57.0884 66.9757 -176.2443 179.4273 -0.4701 -0.6641 179.4385 -1.3298 175.9956 178.7626 -3.912 -28.2304 153.0267 151.6749 -27.068 1.73 -175.604 -179.2132 3.4528 12.8194 -166.8371 -166.2789 14.0645 -177.3505 3.4514 1.4154 -177.7828 177.7041 -4.5678 -1.0835 176.6446 -179.862 0.0813 -0.1969 179.7465 -179.9949 1.2105 0.3456 -178.4489 -179.9743 -0.1607 0.082 179.8956 -0.1402 -179.8344 178.6786 -1.0155 -0.7544 179.6147 178.4349 -1.196 0.0782 179.302 -177.6694 1.5545 -179.8393 0.116 0.3652 -179.6794 -0.2154 179.8285 179.4799 -0.4763 -0.2792 -179.5378 179.3494 0.0909 0.6148 179.8743 -178.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:14,15,26,25,22,23,21,18,19,17,24,7,6,16,11,12,13,20,8,10,9,5,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:49O1ONNN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s6;;s1s3s8;s5;s8s10;s8;s10;s4;s4;s13;s13;s12;s12;s2s16;s17;s18;s19;s20s21;s22s23;s2;s6;s6;s7;s7;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.483823 0.000000 2.281996 6.420614 0.000000 4.355024 8.891641 3.767842 0.000000 3.531575 5.165424 1.341060 4.522439 0.000000 2.765467 7.097622 1.499526 2.427933 2.398977 0.000000 3.163354 8.155378 2.496186 1.497411 3.349824 1.544161 0.000000 2.423354 7.069659 2.453344 5.918252 2.833199 3.850167 4.490665 0.000000 1.216359 7.369764 1.446445 4.560325 2.474181 2.548223 3.202058 1.475670 0.000000 4.024676 4.808810 2.301534 5.770726 1.331688 3.638515 4.489015 2.430699 2.816172 0.000000 3.607073 5.901378 2.749834 6.405135 2.432138 4.248173 4.994052 1.362809 2.456807 1.446160 0.000000 2.938318 8.294570 3.806718 6.973389 4.307626 5.073167 5.559796 1.474774 2.528474 3.806153 2.484865 0.000000 5.506885 3.604437 3.649718 6.791402 2.412042 4.803719 5.626256 3.781868 4.299892 1.483808 2.537988 5.022731 0.000000 4.844761 10.351980 4.867600 1.491776 5.783515 3.642586 2.467238 6.713297 5.337086 6.953876 7.392275 7.551406 8.066094 0.000000 5.580907 8.621841 4.506264 1.492545 4.880273 3.282440 2.465608 6.767932 5.548430 6.124742 7.000052 7.954091 6.874790 2.454642 0.000000 6.291476 2.316655 4.279331 7.176802 2.999736 5.193297 6.211246 4.801300 5.134951 2.493530 3.644386 6.077207 1.393221 8.564085 7.142109 0.000000 6.346695 4.152785 4.678149 7.676525 3.531516 5.874470 6.450290 4.395505 5.145230 2.496243 3.096243 5.423706 1.409390 8.865535 7.672726 2.434823 0.000000 2.915471 9.223718 4.407918 7.257278 5.161170 5.441054 5.976409 2.501657 3.009651 4.871519 3.664284 1.405281 6.159141 7.689334 8.416745 7.067877 6.712330 0.000000 4.185176 8.748635 4.873871 7.986721 5.159710 6.200351 6.521851 2.493913 3.721078 4.414884 3.013176 1.406143 5.384511 8.518715 8.865072 6.573741 5.424996 2.428894 0.000000 7.680260 1.376201 5.656475 8.363811 4.347018 6.518551 7.459973 6.073022 6.508633 3.776934 4.823501 7.272335 2.408918 9.770756 8.160128 1.411253 2.782637 8.320073 7.606939 0.000000 7.714462 3.706009 5.952057 8.781754 4.719723 7.057851 7.648354 5.753763 6.507373 3.775473 4.424210 6.734443 2.423616 10.022336 8.615014 2.809345 1.393688 8.014567 6.645403 2.403005 0.000000 4.150013 10.421523 5.787391 8.473186 6.525786 6.786042 7.216428 3.780623 4.369997 6.145668 4.840068 2.427218 7.356988 8.762319 9.675617 8.300963 7.773794 1.396570 2.797872 9.493179 9.032188 0.000000 5.118735 10.006415 6.148455 9.102690 6.524964 7.406370 7.671825 3.775941 4.885425 5.792389 4.370523 2.428204 6.725149 9.494704 10.065838 7.887172 6.698798 2.798482 1.396785 8.878372 7.848285 2.420481 0.000000 8.321469 2.469190 6.386206 9.112197 5.072618 7.358312 8.117152 6.493870 7.114615 4.298445 5.161244 7.575914 2.814874 10.456652 8.856733 2.457932 2.432908 8.756305 7.658839 1.399634 1.400282 9.838722 8.880932 0.000000 5.109022 10.778162 6.535942 9.324778 7.113013 7.662796 7.981347 4.280003 5.150916 6.535670 5.127538 2.805388 7.603298 9.610160 10.436937 8.664175 7.770794 2.423871 2.423620 9.744728 8.961487 1.398554 1.398521 9.896630 0.000000 9.906240 1.448134 7.832560 10.188059 6.552592 8.493578 9.492322 8.408294 8.775904 6.139671 7.183790 9.587786 4.824408 11.652463 9.802713 3.660465 5.076761 10.557241 9.934455 2.420245 4.270462 11.713097 11.158546 2.873171 11.990114 0.000000 2.561332 7.731943 2.128796 2.730766 3.203549 1.115658 2.193288 4.127186 2.724758 4.337677 4.742029 5.170803 5.575862 3.703706 3.857004 5.886335 6.719825 5.246473 6.432717 7.247187 7.921225 6.545553 7.526384 8.173394 7.578957 9.153825 0.000000 3.823266 6.476366 2.150128 2.617802 2.479115 1.113387 2.204573 4.593786 3.453518 3.803898 4.718742 5.925389 4.696748 4.044459 3.025865 4.817388 5.846910 6.360115 7.022078 6.055497 6.885518 7.733367 8.284374 6.997592 8.598895 7.835610 1.797610 0.000000 3.707718 7.828517 2.684576 2.192527 3.181845 2.196256 1.109579 4.506283 3.471795 4.198874 4.797226 5.631308 5.184077 3.104528 2.554907 5.876596 5.826776 6.281258 6.404201 7.029054 6.979719 7.511155 7.612996 7.535159 8.107490 9.101106 3.112549 2.633445 0.000000 2.586241 8.923429 2.786993 2.167496 3.873919 2.177601 1.113884 4.258206 2.955439 4.836122 5.022929 5.080888 6.117683 2.503404 3.360733 6.851283 6.864154 5.365559 6.028245 8.145826 8.146161 6.501871 7.055673 8.739444 7.267945 10.285393 2.472133 3.110284 1.779203 0.000000 4.550817 5.947371 3.839709 7.476642 3.393259 5.336448 6.053733 2.150062 3.467515 2.187788 1.092823 2.744146 2.727030 8.448786 8.024399 3.846208 2.902557 3.983743 2.823259 4.804664 4.095789 4.947699 4.076656 4.929215 4.987857 7.112067 5.820194 5.764293 5.787401 6.053912 0.000000 5.809486 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4.504955 3.355952 3.770330 4.619170 5.859862 4.674195 4.184996 2.907745 4.517021 6.064866 6.298932 7.014417 5.799141 7.061958 7.701415 8.295690 6.971791 8.603326 7.493197 1.806305 0.000000 3.915162 6.754268 2.690368 2.166063 3.042420 2.186307 1.118807 4.601790 3.583557 4.104824 4.778888 5.823098 5.006483 3.014980 2.645449 5.118721 6.162056 6.444344 6.727836 6.325106 7.188312 7.752533 7.987203 7.280298 8.449132 8.115233 3.085603 2.580872 0.000000 2.752320 8.240551 2.774680 2.111036 3.786403 2.163645 1.104077 4.286857 3.018936 4.761959 4.974343 5.207428 5.995274 2.525694 3.384948 6.369494 7.090012 5.469947 6.278883 7.693241 8.292745 6.693610 7.366129 8.578800 7.556206 9.653110 2.440954 3.089687 1.796111 0.000000 4.589550 6.433016 3.810880 7.468857 3.396683 5.291245 6.038648 2.148982 3.458222 2.181900 1.092948 2.719483 2.784191 8.426393 8.023024 4.164771 2.701634 4.053336 2.682657 5.139339 4.043486 4.996742 3.972768 5.104923 4.974036 7.570586 5.767279 5.669201 5.786170 6.008277 0.000000 5.925647 10.006981 5.823244 2.118615 6.613425 4.525609 3.413480 7.770313 6.391249 7.842437 8.362346 8.705509 8.835474 1.105341 2.678430 8.749884 10.080530 8.764589 9.829927 9.907287 11.091868 9.917161 10.865581 11.034866 10.914330 11.317528 4.523677 4.795254 3.980075 3.565162 9.429707 0.000000 5.574809 9.385386 5.323034 2.180476 5.979253 4.333221 2.849799 7.061241 5.856364 7.062954 7.554143 7.991312 7.995413 1.119542 2.806164 8.028456 9.111635 8.261585 8.938770 9.149492 10.106373 9.402194 9.997928 10.144143 10.218384 10.666483 4.658160 4.747228 2.995427 2.865614 8.560065 1.797449 0.000000 4.521576 9.991702 4.919824 2.120078 5.921663 3.873410 2.690485 6.483781 5.147489 7.007757 7.259587 7.240034 8.179321 1.103828 3.402551 8.376629 9.323109 7.223968 8.338561 9.643899 10.469251 8.300060 9.281786 10.634927 9.273644 11.370505 3.777005 4.530853 3.406852 2.296818 8.294569 1.786472 1.800704 0.000000 6.117882 7.213110 4.835166 2.173327 4.968579 3.789094 2.839701 7.058951 5.936563 6.171713 7.120730 8.333864 6.737236 2.795439 1.119857 6.335906 7.982550 8.861854 9.285556 7.278158 8.740828 10.187035 10.554552 8.448367 10.972574 8.422404 4.474038 3.546585 2.576593 3.705900 8.120528 3.118595 2.686645 3.815350 0.000000 6.393718 8.219294 5.427057 2.120107 5.810158 4.062728 3.411383 7.770305 6.459805 7.132101 8.012986 8.992979 7.831644 2.683417 1.104761 7.389271 9.176136 9.280916 10.118457 8.389455 9.989773 10.596072 11.333484 9.658763 11.558908 9.453757 4.353833 3.742306 3.711819 4.212650 9.073130 2.432049 3.133237 3.669914 1.801088 0.000000 5.534887 6.567299 4.068643 2.130288 4.216463 2.861086 2.693186 6.494309 5.307033 5.538879 6.546506 7.838240 6.151270 3.409577 1.103871 5.656078 7.526808 8.283508 8.927066 6.684764 8.317764 9.662903 10.217659 7.971399 10.556180 7.866853 3.433135 2.232205 2.830423 3.753049 7.578470 3.672722 3.828038 4.232434 1.796187 1.782988 0.000000 6.049466 2.563332 3.742908 5.885521 2.463206 4.256744 5.033129 5.075337 4.947698 2.723374 4.138450 6.505999 2.177994 7.223221 5.519669 1.092737 3.440045 7.516528 7.114610 2.168838 3.906454 8.840855 8.503314 3.443014 9.286080 4.024766 5.145429 3.646034 4.544770 5.831975 4.701788 7.930041 7.361339 7.697947 5.510390 6.431339 4.674322 0.000000 6.348164 5.317398 5.022811 8.373525 4.098474 6.395699 6.997948 4.040886 5.124389 2.784039 2.719279 4.724677 2.197948 9.377097 8.624806 3.445929 1.094056 6.101827 4.396162 3.916687 2.161336 6.978175 5.554264 3.438406 6.755247 6.197962 7.110352 6.526127 6.452795 7.166507 2.074618 10.371966 9.341020 9.443158 8.505977 9.702739 8.114413 4.358825 0.000000 2.259257 9.807814 4.081921 6.642968 5.096255 4.837571 5.543452 2.757239 2.723513 5.086163 4.078490 2.176786 6.495006 7.215747 7.821698 7.501398 7.080812 1.091919 3.435391 8.828353 8.469207 2.176278 3.918456 9.271491 3.442781 11.183822 4.404607 5.716432 6.087580 4.963032 4.584521 8.056505 7.745960 6.564655 8.362425 8.596647 7.679866 7.398709 6.636875 0.000000 4.873715 8.417698 4.994668 8.286671 5.002433 6.395947 6.821083 2.738266 4.125589 4.016044 2.704478 2.189042 4.751784 8.941056 9.096303 6.154892 4.449446 3.443504 1.096117 7.092047 5.676614 3.911267 2.164085 6.902582 3.433293 9.510892 6.736258 7.053301 6.613807 6.444752 2.173684 10.005550 8.981561 8.596070 9.146835 10.142395 8.876632 6.671111 3.516640 4.347647 0.000000 8.663888 4.655801 7.018220 10.050459 5.834841 8.228973 8.807168 6.453726 7.403992 4.708718 5.079885 7.189168 3.444824 11.124298 9.991649 3.909402 2.169227 8.546949 6.788015 3.427451 1.095634 9.387755 7.825655 2.169807 9.076776 4.956056 9.049906 8.100394 8.113631 9.164578 4.498670 12.056150 11.001312 11.366079 9.734365 11.028999 9.376890 5.002074 2.478260 9.056334 5.854983 0.000000 4.629293 11.932513 6.503838 8.954696 7.409879 7.310897 7.874018 4.710046 5.096144 7.144098 5.885368 3.450201 8.430263 9.325866 10.211870 9.594299 8.705460 2.169810 3.911461 10.832134 10.050789 1.095608 3.436765 11.051398 2.178503 13.239492 6.857860 8.212061 8.369785 7.146982 6.013179 10.155976 9.789911 8.531646 10.711934 10.966082 10.141512 9.648872 8.025014 2.498928 5.006756 10.429767 0.000000 6.324516 10.809676 7.103655 10.222815 7.336647 8.414088 8.809898 4.693699 5.957409 6.418447 5.025743 3.457020 7.165965 10.705872 11.206603 8.573901 6.734873 3.922348 2.172053 9.462057 7.836903 3.437321 1.095707 9.147839 2.181368 11.851143 8.535911 9.183135 8.748982 8.235371 4.453180 11.751198 10.782742 10.167768 11.322878 12.204001 11.064143 9.093530 5.715103 5.013855 2.484124 7.808095 4.346154 0.000000 9.555856 2.791600 7.502599 9.983592 6.150031 8.397507 8.991123 7.711595 8.295448 5.439246 6.340983 8.761639 3.948794 11.171003 9.568012 3.457615 3.444058 10.055385 8.679363 2.197754 2.175817 11.092941 9.866753 1.093740 11.016904 2.586129 9.296082 7.955230 8.253646 9.613513 6.108953 11.959225 11.059472 11.629905 9.264588 10.491474 8.825356 4.355222 4.329859 10.343818 7.838704 2.492740 12.078352 10.009671 0.000000 6.248610 12.373704 7.709563 10.520653 8.312493 8.798507 9.258458 5.436749 6.339796 7.677291 6.255905 3.951676 8.713259 10.887889 11.698199 10.049341 8.581568 3.446806 3.440831 11.112043 9.805102 2.182839 2.182936 11.014586 1.095719 13.542429 8.602793 9.672928 9.491472 8.539061 5.977680 11.834601 11.148321 10.158481 12.010827 12.575981 11.616140 10.363941 7.675800 4.348300 4.336535 9.925491 2.514994 2.516550 11.951329 0.000000 10.378231 2.133874 8.116492 9.769229 6.767152 8.642914 9.070351 8.960764 9.196935 6.502365 7.703561 10.211089 5.138941 10.940713 9.023940 4.087950 5.181765 11.447909 10.345008 2.776262 4.220518 12.626479 11.638313 2.869905 12.722490 1.107618 9.607454 7.991254 8.276937 9.877009 7.758010 11.575324 10.774769 11.598893 8.609426 9.801493 8.274468 4.521642 6.197592 11.565225 9.556461 4.746404 13.566524 11.891287 2.381175 13.722426 0.000000 10.404211 2.134312 8.181792 10.214182 6.845946 8.772178 9.485932 8.914985 9.211213 6.509866 7.644114 10.123632 5.145683 11.514401 9.538663 4.093385 5.190738 11.281361 10.307269 2.781312 4.228208 12.433047 11.559836 2.874052 12.568802 1.107622 9.614928 8.065380 8.853446 10.298946 7.631926 12.133808 11.513704 12.107614 9.324675 10.295426 8.651000 4.526194 6.214073 11.371185 9.605977 4.756245 13.328157 11.849930 2.379557 13.550372 1.809814 0.000000 10.536526 2.047623 8.218870 9.582817 6.938090 8.522734 9.080981 9.396720 9.428310 6.931795 8.240800 10.736311 5.726063 10.844379 8.691365 4.423799 6.108656 11.846355 11.077948 3.328976 5.362230 13.097918 12.409437 3.957599 13.364886 1.099796 9.402744 7.696172 8.428017 10.004504 8.443900 11.346480 10.810644 11.567433 8.411385 9.330455 7.824706 4.488968 7.191396 11.811010 10.417822 6.052149 13.956233 12.789193 3.679842 14.396922 1.804654 1.804356 0.000000 0.1879046 0.1254326 0.0779606 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= 287 287 287 287 287 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16382 LenP2D= 49433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.73249931633 -1126.51965822993 0.212841086397 -1126.99226667316 -0.472608443226 -1127.09482550056 -0.102558827409 -1127.17927659551 -0.084451094943 -1127.19255633817 -0.013279742662 -1127.19441841140 -0.001862073228 -1127.19455667354 -0.000138262138 -1127.19464096906 -0.000084295520 -1127.19468675661 -0.000045787553 -1127.19469604572 -0.000009289111 -1127.19468924671 0.000006799008 -1127.19469735707 -0.000008110363 -1127.19469771115 -0.000000354078 -1127.19469771913 -0.000000007983 -1127.19469771961 -0.000000000472 -1127.19469771967 -0.000000000062 -1127.19469771976 -0.000000000088 -1127.19469772 18 1.122580702441e+03 -6.936230349730e+03 2.530921623470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. 1.09707169e+00 -8.38872338e-01 -8.13553020e-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 44 45 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.065751515 0.040442809 0.014948371 0.005068676 0.003389419 0.009655712 -0.005564328 0.004606814 0.005473160 -0.005137536 0.002155647 -0.021529642 0.024415874 0.002391404 0.001349386 -0.006519192 -0.007662959 0.004969302 -0.004794274 0.003308718 0.011269852 -0.020557943 0.009753985 0.004257291 0.060439918 -0.026572001 -0.008842252 -0.006110109 -0.015601266 -0.004925843 0.026545684 -0.000146644 -0.006861184 0.009235763 0.005976405 0.000026548 -0.011908100 0.007759751 0.001871969 0.002421915 0.000322502 0.016222364 -0.000407421 -0.000061289 0.017380999 0.002901848 -0.000957807 -0.004355192 -0.004000234 -0.003030727 -0.002655702 -0.002178666 0.008004264 0.008181247 0.002830888 -0.004107279 -0.002829254 -0.007455577 0.008520126 0.008703395 0.000290090 -0.006291713 -0.009987557 -0.006171783 0.002230445 0.007260362 -0.000240324 -0.007310121 -0.007817705 0.004286210 -0.002233312 -0.000969069 -0.009449437 -0.005264892 -0.000361277 -0.000625941 0.007144061 0.011973858 0.002168665 -0.000278040 -0.008688889 -0.006085494 -0.007395280 -0.005308579 0.003845295 0.000946745 -0.000874760 0.005471488 0.003141317 0.003101386 -0.000865144 -0.001160556 0.000950290 0.000964347 0.002403119 -0.000131031 -0.000106467 -0.001130775 -0.010523334 -0.000846307 -0.000864780 -0.000512546 -0.002714428 -0.000902941 -0.010358281 0.000535758 0.002101845 0.000139662 0.001288387 -0.001544087 -0.000159110 0.000026291 0.000829903 0.002008034 -0.004439360 0.000080206 -0.003855954 0.000312944 -0.000397782 0.000002875 0.003963403 -0.000136562 -0.003680712 0.000516538 -0.001686789 -0.003126313 -0.003023172 0.000707348 0.002981772 -0.000887915 -0.003109587 -0.003691487 0.006025077 -0.003222289 -0.000881114 -0.004538742 -0.002416171 -0.000490063 0.006604379 -0.000106061 -0.006497790 0.002980124 -0.008750601 -0.001579011 0.007239847 -0.003874524 -0.001234183 0.065751515 0.010684728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.21477374626 -1127.21481040415 -0.000036657886 -1127.21480973498 0.000000669173 -1127.21481054138 -0.000000806400 -1127.21481059845 -0.000000057072 -1127.21481061392 -0.000000015467 -1127.21481061701 -0.000000003092 -1127.21481061702 -0.000000000013 -1127.21481061708 -0.000000000061 -1127.21481062 9 1.121605520532e+03 -6.908600454013e+03 2.517558416780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.794844 -18.733662 -14.085328 -14.047475 -13.987913 -10.005103 -9.968638 -9.957521 -9.953888 -9.942210 -9.930559 -9.928065 -9.927211 -9.924795 -9.917840 -9.914701 -9.912041 -9.911903 -9.910649 -9.910282 -9.908327 -9.907801 -9.906838 -9.906640 -9.902940 -9.902281 -0.974106 -0.970588 -0.925176 -0.834077 -0.804002 -0.785882 -0.772928 -0.746838 -0.701768 -0.690956 -0.680598 -0.677213 -0.669397 -0.636326 -0.633466 -0.617759 -0.605909 -0.579714 -0.558244 -0.549592 -0.535591 -0.529938 -0.518417 -0.491572 -0.484917 -0.464291 -0.449187 -0.441899 -0.429744 -0.427892 -0.424853 -0.415670 -0.415369 -0.412634 -0.405566 -0.398657 -0.394403 -0.385491 -0.380465 -0.377822 -0.373526 -0.370237 -0.364576 -0.350055 -0.348040 -0.341966 -0.337711 -0.330374 -0.329304 -0.325005 -0.323861 -0.319695 -0.317593 -0.310718 -0.302509 -0.297904 -0.285175 -0.282478 -0.276003 -0.258533 -0.245328 -0.228428 -0.221956 -0.200601 -0.198100 -0.192202 -0.157613 -0.103147 -0.067271 -0.039836 -0.038340 -0.032931 0.000845 0.041433 0.061035 0.069908 0.076022 0.087154 0.091564 0.100266 0.100898 0.103924 0.107347 0.113282 0.116734 0.121354 0.125716 0.130631 0.132387 0.137784 0.139216 0.140853 0.146548 0.150591 0.160767 0.163338 0.165247 0.170377 0.172298 0.176720 0.180987 0.186699 0.187800 0.194877 0.195689 0.201451 0.204840 0.208677 0.212765 0.216045 0.221623 0.225481 0.228180 0.231107 0.235849 0.243340 0.248102 0.252580 0.256982 0.265311 0.269255 0.273590 0.277848 0.284458 0.291181 0.293942 0.295979 0.302570 0.308772 0.309975 0.317931 0.319078 0.327044 0.331131 0.334324 0.339429 0.343250 0.347025 0.350747 0.353769 0.353837 0.361604 0.366253 0.368723 0.373680 0.375090 0.379444 0.384670 0.387617 0.388992 0.394790 0.396015 0.399141 0.402396 0.405518 0.415933 0.418620 0.426163 0.429963 0.433029 0.436195 0.441580 0.452131 0.462335 0.469745 0.475489 0.482836 0.488093 0.491043 0.507750 0.515401 0.522141 0.528851 0.540031 0.548266 0.556847 0.574460 0.589053 0.608642 0.612567 0.616653 0.627846 0.629285 0.649794 0.650745 0.655277 0.658478 0.666409 0.677673 0.691939 0.705382 0.710832 0.733133 0.746625 0.761774 0.783749 0.787276 0.795636 0.816887 0.831719 0.853479 0.855343 0.860747 0.871837 0.895353 0.901517 0.921185 0.931409 0.933221 0.937945 0.942746 0.947294 0.952070 0.971963 0.981757 0.999708 1.007411 1.022855 1.029793 1.034055 1.040501 1.043620 1.050081 1.057300 1.086627 1.095754 1.097263 1.105893 1.116419 1.125015 1.131915 1.139712 1.153462 1.164318 1.178601 1.191587 1.207152 1.220933 1.230292 1.246680 1.275391 1.292957 1.298532 1.327793 1.337856 1.347668 1.405748 1.449726 1.476285 1.488637 1.537974 1.544585 1.745269 1.781203 22.261908 22.397528 22.473257 22.506471 22.509613 22.540037 22.544206 22.554265 22.563116 22.595010 22.596332 22.622364 22.629851 22.650817 22.672081 22.680697 22.707628 22.726042 22.754564 22.781895 22.786349 31.451717 31.523129 31.558031 41.555276 41.582982 29.116500 29.117335 22.045588 22.045561 22.050247 15.955151 15.956513 15.952821 15.958319 15.953057 15.951904 15.956640 15.954225 15.954229 15.958210 15.955430 15.954640 15.954361 15.955709 15.955994 15.954402 15.957760 15.958005 15.955565 15.954126 15.952869 2.071370 2.537475 2.488126 1.749455 1.737959 1.533659 1.671425 1.716192 1.630980 1.635073 1.650851 1.610013 1.677489 1.629230 1.421014 1.588278 1.719615 1.590167 1.508477 1.459176 1.605955 1.601548 1.456451 1.334206 1.347544 1.220200 1.295913 1.471151 1.279955 1.366299 1.190359 1.187824 1.232036 1.410569 1.338452 1.360302 1.503807 1.159985 1.349385 1.364115 1.219531 1.410400 1.357428 1.217305 1.647230 1.175550 1.230744 1.297321 1.378861 1.399261 1.413599 1.223533 1.364551 1.471135 1.370966 1.251112 1.477305 2.072378 1.399998 2.014915 1.400607 1.153674 1.223030 2.306377 1.704691 1.810109 1.673906 1.705730 1.650014 1.582537 1.401966 1.590800 1.778845 1.917117 1.908684 1.374014 1.241738 1.195620 1.684563 1.661469 1.221039 1.639870 1.417469 1.628303 1.335909 1.496268 1.972202 1.186778 1.241687 1.325330 1.303282 1.334796 1.086639 1.434979 1.385281 1.422837 1.191823 1.542230 1.449508 1.487440 1.578141 1.284229 1.475048 1.516820 1.490915 1.381502 1.754591 1.232034 1.074594 1.189700 1.079248 1.181658 1.110261 1.411283 1.562142 1.457228 1.386436 1.451660 1.481388 1.341593 1.601020 1.328759 1.539822 1.547319 1.546603 1.453437 2.063726 1.950211 1.740790 1.536072 1.392212 1.775414 1.207345 2.145701 1.497769 1.667375 1.541398 1.621850 1.890167 1.661962 1.682718 1.855585 1.596130 1.981417 1.826446 1.941267 2.134830 1.646854 1.677326 1.801109 2.005633 1.734007 1.887477 1.830867 2.264195 2.075711 2.167164 1.854572 1.912241 1.933642 2.215762 2.394435 1.941076 2.061571 2.079065 1.829166 1.724827 1.852951 1.965723 1.895091 1.939215 2.115116 2.493033 2.246095 2.190426 2.379659 2.134434 2.638599 2.406629 2.596803 2.482759 3.199332 2.252794 2.447379 2.155577 2.329741 2.091169 2.179813 2.179661 2.259523 2.250886 2.187447 2.562765 2.568178 2.573490 2.687690 2.477238 2.470491 2.510799 2.364189 2.891811 2.730515 2.514800 2.587291 2.825579 2.849728 2.792718 2.821015 2.836802 2.860320 2.926141 2.862779 2.840122 2.845739 2.910024 2.934803 2.855553 2.924415 2.860086 2.585072 2.583607 2.878530 2.902564 2.710676 2.716742 2.783011 2.858898 2.700480 2.665543 2.697608 2.597257 2.733005 2.680141 2.841055 2.709676 2.766593 2.864502 2.907107 2.907362 2.635869 2.759231 2.739381 2.882023 2.949789 2.913251 3.146111 2.834262 4.116750 2.926152 2.939842 4.129056 3.453795 5.186533 5.385776 57.412476 57.407078 57.409503 57.396787 57.390683 57.415660 57.405599 57.406791 57.400284 57.401846 57.397245 57.400612 57.399524 57.387075 57.402410 57.396881 57.398720 57.394355 57.394223 57.380360 57.380718 80.091386 80.071443 80.047906 105.841703 105.842571 1.121605520532D+03 PT8295S 2017-11-19T13:32:13.000+01:00 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 45 46 47 48 49 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 H H H H H H H H H H H H H H H H H H H H H H H -0.231764 -0.262315 -0.213823 -0.095122 0.016826 -0.329504 -0.379887 0.164000 0.123421 -0.046454 -0.406166 0.342858 0.411035 -0.637510 -0.636014 -0.545533 -0.437457 -0.367255 -0.417077 0.350264 -0.212825 -0.243583 -0.238077 -0.393910 -0.240771 -0.539993 0.241282 0.242521 0.212950 0.261978 0.279036 0.223131 0.199436 0.240380 0.201460 0.229337 0.230443 0.279294 0.246970 0.269216 0.245666 0.226633 0.232404 0.229672 0.249739 0.233492 0.223493 0.222809 0.245295 0.00000 -10.00510 -9.96864 -9.95752 -9.95389 -9.94221 -9.93056 -9.92807 -9.92721 -9.92480 -9.91784 -9.91470 -9.91204 -9.91190 -9.91065 -9.91028 -9.90833 -9.90780 -9.90684 -9.90664 -9.90294 -9.90228 -0.97411 -0.97059 -0.92518 -0.83408 -0.80400 -0.78588 -0.77293 -0.74684 -0.70177 -0.69096 -0.68060 -0.67721 -0.66940 -0.63633 -0.63347 -0.61776 -0.60591 -0.57971 -0.55824 -0.54959 -0.53559 -0.52994 -0.51842 -0.49157 -0.48492 -0.46429 -0.44919 -0.44190 -0.42974 -0.42789 -0.42485 -0.41567 -0.41537 -0.41263 -0.40557 -0.39866 -0.39440 -0.38549 -0.38046 -0.37782 -0.37353 -0.37024 -0.36458 -0.35005 -0.34804 -0.34197 -0.33771 -0.33037 -0.32930 -0.32500 -0.32386 -0.31970 -0.31759 -0.31072 -0.30251 -0.29790 -0.28517 -0.28248 -0.27600 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0.62928 0.64979 0.65075 0.65528 0.65848 0.66641 0.67767 0.69194 0.70538 0.71083 0.73313 0.74662 0.76177 0.78375 0.78728 0.79564 0.81689 0.83172 0.85348 0.85534 0.86075 0.87184 0.89535 0.90152 0.92118 0.93141 0.93322 0.93794 0.94275 0.94729 0.95207 0.97196 0.98176 0.99971 1.00741 1.02286 1.02979 1.03405 1.04050 1.04362 1.05008 1.05730 1.08663 1.09575 1.09726 1.10589 1.11642 1.12502 1.13192 1.13971 1.15346 1.16432 1.17860 1.19159 1.20715 1.22093 1.23029 1.24668 1.27539 1.29296 1.29853 1.32779 1.33786 1.34767 1.40575 1.44973 1.47629 1.48864 1.53797 1.54459 1.74527 1.78120 22.26191 22.39753 22.47326 22.50647 22.50961 22.54004 22.54421 22.55426 22.56312 22.59501 22.59633 22.62236 22.62985 22.65082 22.67208 22.68070 22.70763 22.72604 22.75456 22.78190 22.78635 31.45172 31.52313 31.55803 41.55528 41.58298 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 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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 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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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13251 0.85919 0.96939 0.87060 1.12966 1.18975 1.06034 0.31855 0.35842 0.39576 1.13234 0.85936 0.94574 0.90250 0.95594 1.19415 1.27802 0.14094 0.40134 0.45826 1.15936 0.83083 0.83867 0.73982 0.93715 0.98734 1.09496 0.06096 0.16874 0.39028 1.15935 0.83102 0.82880 0.71757 0.94049 0.89524 1.18524 0.07072 0.07027 0.38528 1.15993 0.82998 0.90019 0.81289 0.99354 0.98499 0.87729 0.14420 0.07513 0.25631 1.17434 0.81410 0.74174 0.62382 0.98550 0.73558 0.91246 0.19868 0.02968 0.13247 1.17434 0.81421 0.73377 0.62581 0.95728 0.79395 0.87792 0.23591 0.01179 0.13711 1.17436 0.81375 0.75015 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39 40 41 42 43 44 45 46 47 48 49 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 H H H H H H H H H H H H H H H H H H H H H H H -0.284161 -0.268582 -0.208108 -0.083986 -0.034458 -0.348359 -0.362098 0.178717 0.131769 0.017953 -0.361225 0.333354 0.380587 -0.619669 -0.616140 -0.500802 -0.402614 -0.363052 -0.393074 0.335334 -0.236269 -0.240475 -0.243972 -0.373678 -0.237241 -0.536928 0.254039 0.235957 0.200338 0.253922 0.238044 0.221266 0.189296 0.236478 0.192959 0.224904 0.223989 0.290189 0.216591 0.288165 0.229836 0.223524 0.229151 0.226223 0.244050 0.230478 0.220711 0.220751 0.246317 0.00000 1.28908030e+00 -9.95864883e-01 -7.08566088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2765 -2.5312 -1.8010 4.5151 -127.6227 -135.8893 -155.5649 0.7985 -0.1370 3.0654 12.0696 3.8030 -15.8726 0.7985 -0.1370 3.0654 137.3645 -9.2270 13.6583 18.8259 -129.2523 5.0482 -14.0070 -13.7517 -49.4919 3.7285 -8089.3258 -6615.5409 -548.4878 -143.5140 -94.5179 107.5992 -193.2324 -14.4539 -224.9154 -2659.4081 -1865.3571 -1286.4198 -3.9592 70.7969 37.9612 0 -1127.2148106 7.991E-9 1.666E-5 8.9734575,2.827438,-11.8008956,0.5937014,-0.1018329,2.2790373 C01 [X(C21H23N3O2)] 1.2890803 -0.9958649 -0.7085661 @ 0.000021219 -0.000016302 -0.000013188 -0.000023318 -0.000015615 -0.000023924 -0.000038727 -0.000020916 -0.000004740 0.000012857 -0.000013961 -0.000027376 -0.000008076 -0.000049297 -0.000010964 0.000011635 0.000012356 -0.000016079 0.000012475 0.000015099 0.000012923 0.000029703 -0.000049829 -0.000031772 0.000022823 0.000071847 0.000039986 0.000033793 0.000067248 0.000025500 -0.000059880 0.000002134 0.000000282 0.000001496 0.000017979 0.000013651 0.000012206 -0.000003717 -0.000000345 0.000027093 -0.000018305 -0.000003949 -0.000032379 -0.000016023 -0.000029185 -0.000023492 0.000012695 0.000006940 -0.000008175 0.000012053 -0.000002894 -0.000026442 -0.000004175 0.000002202 0.000009512 -0.000000052 -0.000001370 0.000033002 -0.000001603 0.000003363 -0.000020035 -0.000004120 -0.000003900 0.000001257 -0.000006599 -0.000005551 0.000008818 0.000001474 -0.000004256 0.000019171 0.000005417 0.000007483 -0.000012503 0.000005042 0.000006060 0.000004198 -0.000011834 0.000006884 0.000003109 0.000005717 0.000006301 -0.000004812 -0.000010385 0.000005879 -0.000009683 0.000004130 0.000008791 -0.000001500 -0.000000806 -0.000006264 0.000006528 -0.000001935 -0.000002208 -0.000005567 0.000007072 0.000009641 -0.000001892 0.000000669 0.000013322 -0.000006365 0.000004094 0.000001472 0.000001060 0.000005329 0.000009760 0.000004128 0.000008298 0.000006610 0.000005933 -0.000002094 0.000009984 0.000004824 -0.000002358 -0.000002307 0.000004600 -0.000012049 -0.000002175 0.000009789 0.000001289 0.000001665 -0.000005305 -0.000007034 -0.000002454 -0.000005862 -0.000003683 -0.000001198 -0.000000853 0.000004665 0.000000978 -0.000002650 -0.000001050 -0.000001175 -0.000004215 0.000002880 -0.000003209 -0.000000391 -0.000000736 -0.000000162 -0.000001901 0.000006136 -0.000000366 0.000000823 0.000003405 0.000000435 0.000001968 -0.000002550 0.000000899 326.2435999999998 AuxInfo=1/0/N:14,15,26,25,22,23,21,18,19,17,24,7,6,16,11,12,13,20,8,10,9,5,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:49O1ONNN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s6;;s1s3s8;s5;s8s10;s8;s10;s4;s4;s13;s13;s12;s12;s2s16;s17;s18;s19;s20s21;s22s23;s2;s6;s6;s7;s7;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000211547 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:14,15,26,25,22,23,21,18,19,17,24,7,6,16,11,12,13,20,8,10,9,5,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:49O1ONNN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s6;;s1s3s8;s5;s8s10;s8;s10;s4;s4;s13;s13;s12;s12;s2s16;s17;s18;s19;s20s21;s22s23;s2;s6;s6;s7;s7;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19723.inp" -scrdir="/scratch/" chk=000211547-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 000211547 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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| 0.000164 0.000037 0.094615 0.024652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.014127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.2217339557 306 716 306 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 49 49 49 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 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:14,15,26,25,22,23,21,18,19,17,24,7,6,16,11,12,13,20,8,10,9,5,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:49O1ONNN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s6;;s1s3s8;s5;s8s10;s8;s10;s4;s4;s13;s13;s12;s12;s2s16;s17;s18;s19;s20s21;s22s23;s2;s6;s6;s7;s7;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.585630 0.000000 2.334059 6.291555 0.000000 4.405296 8.094151 3.799225 0.000000 3.625811 4.971337 1.369283 4.513835 0.000000 2.755372 6.763968 1.481920 2.489259 2.400966 0.000000 3.290795 7.393642 2.505880 1.475881 3.284698 1.550997 0.000000 2.462841 7.354698 2.443844 5.939301 2.877605 3.812861 4.533823 0.000000 1.273796 7.440481 1.434357 4.586015 2.511096 2.501143 3.260424 1.477178 0.000000 4.125267 4.886775 2.325413 5.775400 1.352931 3.647203 4.450067 2.479743 2.858331 0.000000 3.668702 6.195539 2.720413 6.390994 2.426895 4.201383 4.970812 1.395015 2.462686 1.435786 0.000000 3.007768 8.691381 3.826651 7.048626 4.363203 5.069533 5.677956 1.485835 2.572314 3.845443 2.513733 0.000000 5.612359 3.693409 3.673061 6.762300 2.415260 4.811489 5.540796 3.853503 4.348029 1.490506 2.569772 5.082719 0.000000 5.044169 9.382747 4.931333 1.475823 5.739374 3.759583 2.471820 6.783245 5.450781 6.909622 7.373981 7.714867 7.940866 0.000000 5.593044 7.427232 4.453618 1.475863 4.783576 3.183398 2.468333 6.784831 5.533424 6.084755 6.972984 8.042360 6.796114 2.453171 0.000000 6.372267 2.376511 4.167013 6.693823 2.803284 4.961271 5.692515 4.985420 5.170489 2.513194 3.830287 6.321981 1.415035 7.966625 6.428001 0.000000 6.526155 4.223560 4.857752 8.042594 3.719660 6.110406 6.755587 4.414455 5.258752 2.542113 3.025309 5.352609 1.424639 9.138526 8.121050 2.445343 0.000000 2.912314 9.814065 4.446433 7.291355 5.268879 5.431449 6.066214 2.542901 3.046690 4.990394 3.769279 1.424754 6.312759 7.851597 8.431084 7.462192 6.689669 0.000000 4.353080 9.050043 4.936896 8.181888 5.210671 6.268381 6.757191 2.522720 3.826787 4.398298 2.983505 1.426037 5.359242 8.794084 9.119645 6.724512 5.252042 2.445705 0.000000 7.775215 1.403933 5.577549 7.904687 4.211550 6.322348 6.981651 6.268229 6.560595 3.815729 5.016671 7.528793 2.456603 9.160999 7.477221 1.412803 2.823073 8.723357 7.772118 0.000000 7.895547 3.754378 6.102986 9.066762 4.861287 7.250348 7.864699 5.819914 6.624081 3.827807 4.428269 6.732732 2.454105 10.188847 8.965383 2.813780 1.408191 8.069135 6.539766 2.434856 0.000000 4.206500 11.063438 5.851608 8.572395 6.640090 6.816376 7.376699 3.832844 4.444269 6.253400 4.935804 2.462820 7.493173 9.016260 9.766500 8.711047 7.694847 1.410987 2.815876 9.916389 9.034695 0.000000 5.305436 10.393957 6.232185 9.338193 6.594733 7.498788 7.951851 3.822032 5.011291 5.794289 4.369089 2.468599 6.712679 9.843564 10.363684 8.090482 6.488555 2.826797 1.408835 9.093712 7.704206 2.441893 0.000000 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5.925647 10.006981 5.823244 2.118616 6.613425 4.525609 3.413480 7.770313 6.391249 7.842438 8.362346 8.705509 8.835474 1.105342 2.678430 8.749884 10.080530 8.764589 9.829927 9.907287 11.091869 9.917161 10.865580 11.034866 10.914330 11.317528 4.523677 4.795254 3.980075 3.565162 9.429707 0.000000 5.574809 9.385385 5.323033 2.180476 5.979253 4.333221 2.849799 7.061242 5.856364 7.062954 7.554143 7.991312 7.995412 1.119541 2.806164 8.028456 9.111635 8.261585 8.938770 9.149492 10.106373 9.402194 9.997928 10.144143 10.218384 10.666483 4.658160 4.747228 2.995427 2.865614 8.560064 1.797449 0.000000 4.521577 9.991702 4.919824 2.120079 5.921664 3.873411 2.690485 6.483781 5.147490 7.007758 7.259588 7.240034 8.179321 1.103828 3.402552 8.376630 9.323110 7.223969 8.338561 9.643899 10.469251 8.300060 9.281786 10.634927 9.273644 11.370506 3.777005 4.530854 3.406853 2.296818 8.294569 1.786472 1.800704 0.000000 6.117882 7.213110 4.835166 2.173327 4.968579 3.789094 2.839701 7.058951 5.936564 6.171713 7.120730 8.333863 6.737236 2.795439 1.119856 6.335907 7.982551 8.861855 9.285556 7.278158 8.740828 10.187035 10.554552 8.448367 10.972574 8.422404 4.474038 3.546585 2.576593 3.705900 8.120528 3.118595 2.686645 3.815350 0.000000 6.393718 8.219293 5.427056 2.120107 5.810158 4.062728 3.411382 7.770305 6.459805 7.132101 8.012986 8.992978 7.831643 2.683418 1.104761 7.389270 9.176136 9.280916 10.118457 8.389454 9.989773 10.596071 11.333484 9.658762 11.558908 9.453756 4.353833 3.742306 3.711819 4.212650 9.073129 2.432050 3.133237 3.669915 1.801087 0.000000 5.534887 6.567298 4.068643 2.130287 4.216463 2.861085 2.693185 6.494309 5.307032 5.538879 6.546506 7.838239 6.151269 3.409577 1.103871 5.656078 7.526807 8.283507 8.927065 6.684764 8.317764 9.662902 10.217658 7.971398 10.556179 7.866853 3.433135 2.232205 2.830423 3.753048 7.578469 3.672722 3.828038 4.232434 1.796187 1.782987 0.000000 6.049466 2.563331 3.742908 5.885521 2.463207 4.256744 5.033129 5.075337 4.947699 2.723374 4.138451 6.505999 2.177994 7.223221 5.519668 1.092738 3.440046 7.516528 7.114610 2.168838 3.906454 8.840855 8.503314 3.443013 9.286080 4.024766 5.145430 3.646033 4.544770 5.831975 4.701788 7.930041 7.361339 7.697948 5.510390 6.431339 4.674322 0.000000 6.348164 5.317397 5.022811 8.373525 4.098474 6.395699 6.997949 4.040886 5.124390 2.784039 2.719280 4.724678 2.197949 9.377097 8.624806 3.445929 1.094055 6.101828 4.396162 3.916687 2.161336 6.978176 5.554264 3.438406 6.755247 6.197962 7.110352 6.526127 6.452795 7.166508 2.074619 10.371967 9.341021 9.443159 8.505978 9.702739 8.114412 4.358825 0.000000 2.259256 9.807813 4.081921 6.642967 5.096255 4.837570 5.543451 2.757239 2.723512 5.086162 4.078490 2.176786 6.495006 7.215745 7.821697 7.501398 7.080811 1.091919 3.435391 8.828353 8.469207 2.176278 3.918456 9.271491 3.442782 11.183822 4.404605 5.716431 6.087579 4.963032 4.584520 8.056504 7.745959 6.564655 8.362425 8.596647 7.679864 7.398709 6.636875 0.000000 4.873715 8.417698 4.994668 8.286671 5.002433 6.395947 6.821084 2.738266 4.125589 4.016045 2.704478 2.189042 4.751784 8.941056 9.096303 6.154892 4.449446 3.443504 1.096118 7.092047 5.676614 3.911267 2.164084 6.902582 3.433292 9.510892 6.736258 7.053301 6.613807 6.444752 2.173684 10.005551 8.981562 8.596071 9.146835 10.142395 8.876632 6.671111 3.516641 4.347647 0.000000 8.663887 4.655801 7.018219 10.050458 5.834841 8.228972 8.807168 6.453725 7.403992 4.708718 5.079885 7.189168 3.444824 11.124297 9.991648 3.909402 2.169227 8.546949 6.788015 3.427452 1.095634 9.387754 7.825655 2.169808 9.076775 4.956057 9.049906 8.100393 8.113630 9.164578 4.498670 12.056150 11.001312 11.366079 9.734365 11.028998 9.376889 5.002074 2.478259 9.056334 5.854982 0.000000 4.629292 11.932512 6.503837 8.954695 7.409879 7.310897 7.874018 4.710046 5.096143 7.144098 5.885367 3.450201 8.430263 9.325865 10.211870 9.594298 8.705460 2.169809 3.911460 10.832134 10.050789 1.095608 3.436765 11.051398 2.178503 13.239492 6.857859 8.212060 8.369784 7.146982 6.013179 10.155976 9.789910 8.531645 10.711933 10.966082 10.141510 9.648872 8.025014 2.498928 5.006756 10.429767 0.000000 6.324516 10.809676 7.103655 10.222815 7.336647 8.414088 8.809899 4.693699 5.957410 6.418446 5.025743 3.457020 7.165965 10.705871 11.206603 8.573901 6.734872 3.922348 2.172053 9.462058 7.836903 3.437321 1.095707 9.147839 2.181368 11.851143 8.535911 9.183135 8.748982 8.235371 4.453180 11.751198 10.782742 10.167768 11.322878 12.204001 11.064143 9.093531 5.715103 5.013855 2.484124 7.808094 4.346155 0.000000 9.555855 2.791600 7.502599 9.983591 6.150030 8.397506 8.991123 7.711594 8.295447 5.439245 6.340983 8.761638 3.948794 11.171002 9.568011 3.457614 3.444058 10.055385 8.679362 2.197754 2.175816 11.092941 9.866752 1.093740 11.016903 2.586129 9.296082 7.955229 8.253646 9.613512 6.108953 11.959225 11.059472 11.629905 9.264588 10.491473 8.825356 4.355221 4.329858 10.343817 7.838704 2.492740 12.078352 10.009671 0.000000 6.248609 12.373704 7.709563 10.520653 8.312494 8.798507 9.258459 5.436749 6.339796 7.677291 6.255905 3.951677 8.713259 10.887888 11.698199 10.049342 8.581568 3.446806 3.440831 11.112044 9.805103 2.182839 2.182937 11.014587 1.095719 13.542430 8.602793 9.672927 9.491472 8.539061 5.977680 11.834601 11.148321 10.158481 12.010828 12.575981 11.616139 10.363941 7.675801 4.348300 4.336536 9.925491 2.514994 2.516551 11.951329 0.000000 10.378231 2.133874 8.116491 9.769228 6.767151 8.642914 9.070351 8.960764 9.196935 6.502364 7.703561 10.211088 5.138941 10.940713 9.023939 4.087949 5.181766 11.447909 10.345008 2.776262 4.220518 12.626478 11.638313 2.869905 12.722490 1.107618 9.607454 7.991253 8.276937 9.877008 7.758010 11.575324 10.774769 11.598893 8.609426 9.801492 8.274467 4.521642 6.197592 11.565225 9.556461 4.746404 13.566524 11.891287 2.381176 13.722426 0.000000 10.404211 2.134313 8.181792 10.214182 6.845945 8.772178 9.485932 8.914984 9.211213 6.509866 7.644114 10.123632 5.145682 11.514401 9.538663 4.093385 5.190738 11.281361 10.307269 2.781311 4.228207 12.433046 11.559836 2.874052 12.568802 1.107622 9.614928 8.065380 8.853446 10.298946 7.631926 12.133808 11.513704 12.107614 9.324676 10.295426 8.651000 4.526193 6.214072 11.371185 9.605977 4.756245 13.328156 11.849929 2.379557 13.550372 1.809814 0.000000 10.536526 2.047624 8.218871 9.582816 6.938090 8.522734 9.080982 9.396720 9.428311 6.931795 8.240801 10.736311 5.726063 10.844379 8.691365 4.423799 6.108657 11.846356 11.077948 3.328976 5.362229 13.097918 12.409438 3.957599 13.364886 1.099796 9.402745 7.696172 8.428017 10.004505 8.443901 11.346480 10.810644 11.567434 8.411386 9.330454 7.824706 4.488968 7.191395 11.811010 10.417822 6.052149 13.956233 12.789193 3.679842 14.396923 1.804654 1.804356 0.000000 C21H23N3O2 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 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:14,15,26,25,22,23,21,18,19,17,24,7,6,16,11,12,13,20,8,10,9,5,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:49O1ONNN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s6;;s1s3s8;s5;s8s10;s8;s10;s4;s4;s13;s13;s12;s12;s2s16;s17;s18;s19;s20s21;s22s23;s2;s6;s6;s7;s7;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1879046 0.1254326 0.0779606 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= 20503 NPrTT= 104811 LenC2= 16382 LenP2D= 49433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.75682527523 -1126.78084129945 -0.024016024216 -1126.78351054956 -0.002669250118 -1124.68497663917 2.098533910397 -1125.56754699952 -0.882570360348 -1127.14837235765 -1.580825358139 -1127.18929624327 -0.040923885614 -1127.20854498535 -0.019248742085 -1127.21335191671 -0.004806931354 -1127.21453375239 -0.001181835682 -1127.21468543553 -0.000151683143 -1127.21471063927 -0.000025203738 -1127.21476300996 -0.000052370689 -1127.21476631889 -0.000003308935 -1127.21476247900 0.000003839893 -1127.21477182195 -0.000009342947 -1127.21477339348 -0.000001571530 -1127.21477341807 -0.000000024592 -1127.21477341946 -0.000000001395 -1127.21477341964 -0.000000000177 -1127.21477341973 -0.000000000084 -1127.21477342 21 1.121605738666e+03 -6.908600905379e+03 2.517558659338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 660000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 1.06D+03 1.57D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 4.55D+02 3.95D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.06D+00 7.95D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 6.06D-04 1.96D-03. 98 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 8.89D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 7.38D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 3.04D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.090 -16.157 319.043 -7.877 -33.886 148.266 752.824 -15.037 602.349 -28.141 -118.092 264.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7234.600S 2017-11-19T14:09:42.000+01:00 -18.79484 -18.73366 -14.08533 -14.04749 -13.98791 -10.00511 -9.96863 -9.95753 -9.95389 -9.94221 -9.93056 -9.92806 -9.92721 -9.92479 -9.91784 -9.91469 -9.91203 -9.91190 -9.91065 -9.91028 -9.90831 -9.90780 -9.90684 -9.90663 -9.90293 -9.90228 -0.97411 -0.97059 -0.92518 -0.83408 -0.80400 -0.78588 -0.77292 -0.74684 -0.70177 -0.69095 -0.68060 -0.67721 -0.66940 -0.63632 -0.63347 -0.61776 -0.60591 -0.57971 -0.55824 -0.54959 -0.53559 -0.52994 -0.51842 -0.49157 -0.48492 -0.46429 -0.44919 -0.44190 -0.42974 -0.42789 -0.42485 -0.41567 -0.41537 -0.41263 -0.40557 -0.39866 -0.39440 -0.38549 -0.38046 -0.37782 -0.37353 -0.37024 -0.36457 -0.35005 -0.34804 -0.34197 -0.33771 -0.33037 -0.32930 -0.32500 -0.32386 -0.31969 -0.31759 -0.31072 -0.30251 -0.29790 -0.28517 -0.28248 -0.27600 -0.25854 -0.24533 -0.22842 -0.22196 -0.20060 -0.19810 -0.19220 -0.15761 -0.10315 -0.06727 -0.03983 -0.03834 -0.03293 0.00084 0.04144 0.06104 0.06991 0.07602 0.08716 0.09158 0.10027 0.10090 0.10392 0.10735 0.11329 0.11674 0.12135 0.12571 0.13064 0.13239 0.13779 0.13921 0.14085 0.14655 0.15059 0.16077 0.16333 0.16525 0.17037 0.17230 0.17673 0.18099 0.18671 0.18780 0.19488 0.19571 0.20145 0.20485 0.20867 0.21279 0.21605 0.22160 0.22550 0.22820 0.23112 0.23584 0.24335 0.24806 0.25258 0.25698 0.26532 0.26926 0.27363 0.27790 0.28447 0.29119 0.29396 0.29598 0.30256 0.30876 0.30998 0.31791 0.31909 0.32704 0.33114 0.33434 0.33945 0.34325 0.34703 0.35074 0.35376 0.35385 0.36161 0.36627 0.36871 0.37369 0.37510 0.37946 0.38468 0.38760 0.38900 0.39480 0.39604 0.39917 0.40239 0.40552 0.41595 0.41864 0.42618 0.42993 0.43304 0.43619 0.44158 0.45215 0.46233 0.46975 0.47547 0.48284 0.48810 0.49104 0.50774 0.51541 0.52214 0.52884 0.54002 0.54828 0.55687 0.57447 0.58906 0.60863 0.61256 0.61666 0.62785 0.62926 0.64982 0.65077 0.65528 0.65849 0.66642 0.67767 0.69193 0.70535 0.71081 0.73314 0.74663 0.76178 0.78375 0.78729 0.79560 0.81690 0.83172 0.85348 0.85534 0.86074 0.87184 0.89535 0.90152 0.92118 0.93141 0.93324 0.93796 0.94276 0.94731 0.95208 0.97197 0.98176 0.99973 1.00741 1.02285 1.02980 1.03406 1.04051 1.04365 1.05011 1.05731 1.08664 1.09576 1.09725 1.10589 1.11642 1.12502 1.13192 1.13971 1.15346 1.16430 1.17861 1.19158 1.20714 1.22092 1.23028 1.24669 1.27540 1.29297 1.29852 1.32780 1.33789 1.34768 1.40576 1.44973 1.47630 1.48864 1.53795 1.54459 1.74528 1.78122 22.26191 22.39753 22.47326 22.50647 22.50962 22.54004 22.54421 22.55427 22.56312 22.59501 22.59633 22.62236 22.62985 22.65082 22.67208 22.68070 22.70763 22.72604 22.75457 22.78190 22.78635 31.45172 31.52313 31.55802 41.55528 41.58298 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 45 46 47 48 49 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 H H H H H H H H H H H H H H H H H H H H H H H -0.284193 -0.268588 -0.208050 -0.084005 -0.034334 -0.348179 -0.362129 0.178753 0.131797 0.017677 -0.361095 0.333368 0.380669 -0.619701 -0.616070 -0.500824 -0.402641 -0.363104 -0.393097 0.335397 -0.236263 -0.240488 -0.244023 -0.373807 -0.237242 -0.536927 0.253999 0.235921 0.200350 0.253933 0.237990 0.221269 0.189304 0.236479 0.192944 0.224897 0.223963 0.290228 0.216571 0.288155 0.229846 0.223517 0.229159 0.226252 0.244075 0.230470 0.220708 0.220760 0.246310 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 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 -0.284193 -0.268588 -0.208050 -0.084005 -0.034334 0.141740 0.092153 0.178753 0.131797 0.017677 -0.123105 0.333368 0.380669 0.027351 0.025733 -0.210595 -0.186070 -0.074950 -0.163250 0.335397 -0.012746 -0.011329 -0.017770 -0.129732 -0.006771 0.150850 0.00000 -1.35234785e+00 -9.53315848e-01 6.46189178e-01 4.16090429e+02 -1.61571777e+01 3.19043452e+02 -7.87668462e+00 -3.38857917e+01 1.48265784e+02 -5.4551 -0.7304 -0.0005 0.0001 0.0007 6.3400 12.4079 17.1838 32.0408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2270 17.0179 32.0304 37.5301 40.4483 61.3922 66.3574 83.3131 91.6476 96.8027 128.0726 152.7477 187.3533 201.1035 210.9102 215.8780 227.3783 238.2150 248.3773 260.6671 264.6131 286.8112 325.8490 332.6725 340.3553 377.5750 391.0208 401.3753 406.6119 427.2623 449.9074 459.7185 482.3273 535.0096 549.4564 569.3107 589.2220 600.9853 615.1223 628.3296 658.6916 666.3048 694.0527 694.5368 724.8368 749.0790 781.0499 785.2397 788.0920 817.7171 821.1065 844.9042 851.3330 870.0313 900.9443 917.8425 921.7661 930.8069 963.6941 975.2144 981.0816 988.2047 996.0405 999.0816 1014.0401 1024.3263 1030.1410 1037.4053 1056.6047 1073.0505 1086.8663 1089.5523 1094.2190 1100.9063 1111.9463 1124.9206 1142.0562 1155.4984 1175.1992 1183.6988 1199.1045 1204.5303 1225.5558 1237.0829 1262.3281 1272.8102 1288.7921 1296.9473 1314.6592 1319.9136 1327.3818 1334.4402 1358.8590 1369.0161 1383.2941 1394.3142 1418.1730 1421.9820 1434.3991 1436.1757 1441.7417 1445.3497 1462.7786 1467.6397 1470.2376 1470.3913 1476.9211 1477.2001 1483.0771 1484.4987 1487.4332 1489.7086 1557.8050 1578.5257 1583.1851 1598.9750 1610.6205 1620.0700 2854.3711 2860.7839 2877.4762 2958.5415 3020.2328 3024.3049 3046.2353 3052.0277 3058.3688 3079.4488 3083.2422 3123.2715 3125.3607 3131.9028 3132.8572 3133.5512 3146.0233 3154.9669 3162.3477 3164.4580 3171.4519 3180.3499 3188.6039 4.6802 4.0471 4.4959 2.8315 3.8479 5.0529 4.6166 2.5003 4.3963 4.4751 4.2238 4.5956 2.7960 1.7915 2.0752 1.7002 2.4865 3.0050 1.9945 2.7461 1.6888 4.1015 4.3453 2.8906 5.7340 4.4158 4.1501 2.8075 2.9884 2.7036 3.4450 3.8798 4.9249 4.1458 4.7295 5.0959 7.3873 6.5808 6.0701 4.9282 6.3797 4.9940 1.8681 1.6950 5.0819 3.8426 2.0745 1.7706 1.4749 5.2621 4.8963 1.5144 3.2526 1.4579 1.5264 2.7812 1.5751 1.9502 1.3301 1.3887 5.7336 5.0873 1.8206 2.1854 3.2717 2.8501 2.3545 1.5751 2.5726 2.5106 1.5444 1.6421 1.4818 1.6831 1.2600 1.9950 1.6465 1.3793 1.0544 1.3297 1.3639 1.4753 2.8268 4.5606 2.5708 2.5681 1.4869 1.5142 1.4303 1.4604 1.3680 2.3890 2.8573 1.3226 5.7823 8.4663 2.4146 1.1397 1.1713 2.3543 1.3549 1.2346 1.0482 1.0503 1.0588 1.4771 1.0999 1.7159 1.5227 1.6620 1.0546 2.6102 6.2283 5.5562 5.9669 8.3841 5.9665 6.8659 1.0566 1.0609 1.0660 1.0331 1.0735 1.0727 1.1039 1.0790 1.0682 1.1004 1.1005 1.0851 1.0992 1.1072 1.0883 1.0864 1.0941 1.0927 1.0989 1.0909 1.0966 1.0919 1.0953 0.0004 0.0007 0.0027 0.0023 0.0037 0.0112 0.0120 0.0102 0.0218 0.0247 0.0408 0.0632 0.0578 0.0427 0.0544 0.0467 0.0757 0.1005 0.0725 0.1099 0.0697 0.1988 0.2718 0.1885 0.3914 0.3709 0.3739 0.2665 0.2911 0.2908 0.4108 0.4831 0.6750 0.6992 0.8413 0.9731 1.5111 1.4004 1.3532 1.1463 1.6308 1.3063 0.5302 0.4817 1.5731 1.2704 0.7456 0.6433 0.5397 2.0731 1.9450 0.6370 1.3889 0.6502 0.7300 1.3805 0.7885 0.9955 0.7278 0.7781 3.2515 2.9271 1.0642 1.2852 1.9821 1.7619 1.4721 0.9987 1.6922 1.7032 1.0749 1.1485 1.0453 1.2019 0.9179 1.4874 1.2653 1.0850 0.8580 1.0977 1.1554 1.2612 2.5016 4.1121 2.4136 2.4512 1.4551 1.5007 1.4564 1.4990 1.4202 2.5065 3.1085 1.4605 6.5190 9.6976 2.8612 1.3578 1.4199 2.8611 1.6594 1.5195 1.3214 1.3329 1.3485 1.8816 1.4136 2.2061 1.9733 2.1580 1.3747 3.4129 8.9053 8.1570 8.8118 12.6296 9.1192 10.6173 5.0719 5.1155 5.2004 5.3276 5.7692 5.7808 6.0356 5.9215 5.8866 6.1483 6.1641 6.2364 6.3258 6.3986 6.2936 6.2852 6.3803 6.4080 6.4750 6.4361 6.4984 6.5071 6.5611 0.0470 0.4032 1.2002 0.1623 1.1841 0.5719 0.3260 1.7401 8.4667 0.4371 0.6874 0.7881 1.3881 0.5804 0.7838 3.3802 1.0132 3.3635 0.9294 3.2210 0.9347 0.6635 6.7430 12.9825 2.2310 3.3254 1.6153 0.3484 2.5599 0.5393 1.0221 2.3034 2.6352 24.5697 10.0677 6.3348 18.2041 18.8640 4.8933 8.6640 2.1411 0.9009 47.5335 30.6083 14.2394 8.9693 16.0902 71.3100 16.5524 14.1273 25.3833 6.1055 1.6145 1.3047 25.9653 6.7102 13.5845 4.0329 0.3900 2.4735 9.0677 0.7357 39.3689 45.7263 35.2001 9.5539 23.8835 28.5718 83.7117 11.3413 17.3384 8.2620 16.1519 18.5038 0.2095 58.6506 4.6691 2.1076 0.0123 46.1631 57.0274 26.4438 9.6825 40.7552 104.7871 23.4645 15.9350 3.2010 19.0777 12.7260 14.6886 11.3376 6.5927 10.2432 11.6657 15.1062 68.8910 1.3878 14.1090 13.1110 4.1155 13.1765 13.3343 13.1871 5.4546 10.1165 42.9606 68.7937 25.6137 42.3661 9.6168 1.1788 239.5122 5.7103 80.8943 94.0085 0.5212 84.7030 67.9016 132.6884 152.8898 81.7097 41.1528 49.2989 48.9591 7.1810 18.6831 21.4022 58.3002 4.2400 25.0135 2.9219 5.1109 8.5687 31.5523 13.6043 20.3704 25.3756 17.9868 3.0433 9.6467 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.02 0.00 0.13 0.20 0.02 -0.02 -0.03 -0.06 -0.02 -0.03 0.02 -0.02 -0.05 0.02 -0.02 -0.03 -0.05 -0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.02 -0.05 0.02 -0.02 -0.03 0.02 -0.01 0.02 0.01 -0.02 -0.06 -0.11 0.00 0.00 -0.07 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