Gaussian 09 GINC-KIMIK2032 CBGUSER 000250346 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:15,23,21,22,17,18,19,20,14,16,7,10,13,9,5,12,11,6,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s6;s4s6;s2s3s7;s4s9;s3;s9;s10;s12;s14;s16s17;s13;s13;s19;s20;s21s22;s5;s7;s7;s4;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17485.inp" -scrdir="/scratch/" chk=000250346.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 000250346 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 8 11 8 11 13 10 12 27 6 7 8 24 9 10 11 25 26 12 14 15 16 19 20 17 28 29 30 31 18 32 18 33 34 21 35 22 36 23 37 23 38 39 1.2015 1.2043 1.4451 1.4411 1.4469 1.4097 1.4106 1.0016 1.4821 1.5408 1.5414 1.1206 1.4464 1.3947 1.5148 1.1118 1.1063 1.435 1.4068 1.4778 1.4067 1.4065 1.4063 1.3858 1.0874 1.1016 1.1046 1.0987 1.3852 1.0847 1.4177 1.0891 1.0894 1.396 1.0923 1.396 1.0925 1.3983 1.0897 1.3982 1.0897 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 10 10 12 6 6 6 7 7 8 5 5 9 5 5 5 11 11 25 1 1 3 6 6 12 4 4 6 2 2 3 4 4 9 3 3 19 9 9 17 10 10 10 29 29 30 12 12 18 14 14 18 16 16 17 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 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 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 11 13 13 12 27 27 7 8 24 8 24 24 9 10 10 11 25 26 25 26 26 3 5 5 12 14 14 6 15 15 3 7 7 9 16 16 19 20 20 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 111.656 124.2744 124.0679 108.5222 125.8771 125.5649 113.7379 110.38 109.9862 105.2206 109.8733 107.3685 126.7359 125.6623 107.5992 106.9072 111.9143 112.3184 110.2362 110.4987 105.0193 124.4773 127.5499 107.9223 107.0486 134.2341 118.7138 109.2116 121.1559 129.6316 124.6843 127.1398 108.1758 107.61 130.0024 122.3876 119.8317 119.8115 120.3568 118.8361 120.3129 120.8469 111.3888 110.6997 113.6116 107.2733 106.8674 106.6632 117.0931 121.1275 121.7791 121.5525 119.8646 118.5822 121.4114 119.8886 118.6994 119.3603 120.8842 119.748 119.3546 120.8588 119.7791 120.6287 119.3967 119.9746 120.6361 119.3913 119.9726 119.6628 120.1665 120.1707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 8 8 13 13 8 8 11 11 12 12 27 27 10 10 27 27 7 7 8 8 24 24 6 6 6 8 8 8 24 24 24 6 6 7 7 24 24 5 5 10 10 5 5 9 9 5 5 25 25 26 26 6 6 14 14 6 6 12 12 4 4 4 6 6 6 4 4 9 9 3 3 20 20 3 3 19 19 9 9 28 28 12 12 32 32 14 14 33 33 13 13 35 35 13 13 36 36 19 19 37 37 20 20 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 5 1 5 2 7 2 7 19 20 19 20 6 15 6 15 9 16 9 16 9 10 9 10 9 10 11 25 26 11 25 26 11 25 26 1 3 1 3 1 3 12 14 12 14 4 15 4 15 2 3 2 3 2 3 4 16 4 16 17 28 17 28 29 30 31 29 30 31 18 32 18 32 21 35 21 35 22 36 22 36 18 33 18 33 17 34 17 34 16 34 16 34 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 175.9667 -1.6127 -4.4951 177.9255 179.4507 -0.6203 -0.0886 179.8404 -155.5827 24.4065 23.8992 -156.1116 -0.7777 178.9065 -178.6934 0.9908 0.2811 -179.6967 178.205 -1.7728 -50.9335 129.7202 67.0568 -112.2895 -174.6509 6.0029 117.4979 -3.2961 -121.1415 -3.4268 -124.2207 117.9338 -118.7235 120.4825 2.6371 62.5223 -119.9947 -174.3763 3.1067 -57.3609 120.1221 179.791 -0.9229 -0.7662 178.5199 -179.5967 0.7542 0.953 -178.6961 -177.49 2.5832 -55.6334 124.4398 60.0046 -119.9222 0.2955 -179.7247 -179.1213 0.8585 -179.9794 -0.71 -0.7576 178.5118 121.4074 -119.3245 0.6568 -58.9798 60.2883 -179.7305 179.6136 -0.1715 -0.3612 179.8537 -179.9047 -0.8979 0.1061 179.113 -179.851 -0.855 0.1381 179.1342 0.2109 179.9112 -179.0545 0.6458 -0.216 -179.9484 179.5676 -0.1647 0.2976 -179.967 -179.4065 0.3289 -0.2366 179.7738 -179.255 0.7555 -0.2562 179.7376 -179.2632 0.7306 0.1213 -179.8646 -179.8892 0.1248 0.1284 -179.8857 -179.8654 0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12743 LenP2D= 40755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.71D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00097 0.00562 0.00632 0.00790 0.01173 0.01207 0.01377 0.01479 0.01730 0.01760 0.01865 0.01975 0.02005 0.02034 0.02048 0.02067 0.02079 0.02093 0.02113 0.02122 0.02128 0.02130 0.02136 0.02143 0.02155 0.02183 0.03115 0.03298 0.03791 0.04044 0.04527 0.05014 0.05416 0.06807 0.07303 0.07401 0.08537 0.09770 0.13690 0.13899 0.15255 0.15755 0.15935 0.15953 0.16000 0.16000 0.16001 0.16014 0.16034 0.16046 0.16062 0.16537 0.16955 0.21371 0.21757 0.21990 0.21997 0.22135 0.22531 0.23414 0.23941 0.24485 0.24833 0.24976 0.25150 0.25445 0.25750 0.27485 0.28768 0.30359 0.31533 0.32317 0.32945 0.33214 0.33503 0.33792 0.34033 0.34360 0.34710 0.34844 0.34858 0.34889 0.34908 0.35091 0.35193 0.35302 0.35582 0.35824 0.36266 0.36824 0.37749 0.39760 0.41107 0.41503 0.41705 0.42567 0.43117 0.43931 0.44059 0.45006 0.45564 0.45954 0.46042 0.46849 0.46892 0.47543 0.48293 0.51480 0.84273 1.02175 RFO step: Lambda=-1.40415737D-06. 1 2 3 0.00201490 0.00000275 0.00000000 0.00000280 0.00000197 0.00000197 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 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 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 2.36091 2.36562 2.70701 2.70619 2.73101 2.65758 2.64446 1.92363 2.85074 2.93187 2.92647 2.09144 2.75193 2.64531 2.88323 2.08477 2.08455 2.71891 2.68574 2.83868 2.66593 2.67718 2.67700 2.66223 2.07112 2.08225 2.09229 2.09205 2.66532 2.07093 2.69339 2.07020 2.07036 2.66658 2.06397 2.66651 2.06357 2.67140 2.06997 2.67121 2.06997 2.07014 1.95443 2.16515 2.16356 1.91980 2.17372 2.18965 2.02046 1.96428 1.89334 1.82383 1.91540 1.83745 2.20508 2.20404 1.87398 1.85906 1.95702 1.97634 1.90371 1.90049 1.86610 2.18616 2.20181 1.89509 1.86972 2.34295 2.07044 1.89371 2.09748 2.29183 2.18339 2.20914 1.89066 1.86751 2.27499 2.14067 2.09112 2.09212 2.09995 2.07823 2.11494 2.08991 1.93732 1.94612 1.95150 1.86838 1.87683 1.87991 2.04978 2.12338 2.11001 2.11492 2.08779 2.08046 2.11226 2.08616 2.08474 2.08619 2.09816 2.09869 2.08647 2.09740 2.09916 2.10373 2.08268 2.09677 2.10357 2.08288 2.09673 2.08642 2.09811 2.09865 3.13363 0.00872 0.00287 -3.12204 -3.11489 0.02685 0.01588 -3.12556 -2.48909 0.65214 0.66461 -2.47735 -0.00583 3.11820 3.14082 -0.01834 -0.00065 -3.13567 3.13583 0.00081 -0.93944 2.21772 1.15651 -1.96952 -3.10077 0.05638 2.22431 0.14309 -1.97047 0.05365 -2.02757 2.14206 -1.90909 2.29288 0.17932 0.91299 -2.24547 3.11913 -0.03933 -1.14616 1.97856 -3.13857 -0.01142 -0.01012 3.11703 3.13825 0.01687 0.00979 -3.11159 3.09097 -0.05077 -1.07660 2.06484 0.95402 -2.18772 0.00658 -3.14096 -3.12322 0.01243 -3.13664 -0.01059 -0.01078 3.11527 3.05392 -1.14774 0.95809 -0.10985 1.97168 -2.20567 3.12951 -0.00725 -0.00463 -3.14138 -3.13920 -0.01574 0.00276 3.12622 -3.13694 -0.01403 0.00429 3.12719 0.00200 3.13774 -3.12427 0.01146 -0.00460 -3.14006 3.13219 -0.00327 0.00599 3.14146 -3.12977 0.00570 -0.00703 3.13675 -3.13048 0.01330 -0.00717 3.13582 -3.13006 0.01293 0.00419 -3.13736 -3.13960 0.00204 0.00297 -3.13866 -3.14003 0.00152 0.00008 0.00024 -0.00008 -0.00005 -0.00003 0.00007 0.00008 -0.00006 -0.00014 -0.00001 -0.00007 0.00001 -0.00025 0.00002 0.00004 0.00002 -0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00007 -0.00004 -0.00008 0.00004 0.00004 -0.00011 -0.00005 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 0.00003 -0.00005 -0.00001 -0.00006 -0.00001 -0.00003 -0.00005 -0.00021 0.00026 -0.00011 0.00007 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00017 0.00015 0.00002 -0.00005 -0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00007 0.00005 -0.00010 0.00005 0.00004 0.00020 -0.00024 0.00016 -0.00021 0.00004 0.00000 0.00005 -0.00005 0.00028 -0.00022 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 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0.00247 0.00256 0.00226 0.00268 0.00277 -0.00096 -0.00165 -0.00094 -0.00163 -0.00066 -0.00135 0.00093 0.00152 -0.00024 0.00035 -0.00097 -0.00230 0.00021 -0.00112 -0.00093 -0.00183 -0.00155 -0.00244 -0.00189 -0.00279 0.00019 -0.00006 -0.00029 -0.00054 -0.00054 -0.00012 0.00011 0.00053 0.00265 0.00281 0.00323 0.00411 0.00426 0.00468 0.00013 0.00006 0.00045 0.00037 -0.00037 0.00014 -0.00064 -0.00013 -0.00022 -0.00013 0.00006 0.00015 0.00039 0.00034 -0.00002 -0.00006 0.00007 -0.00018 0.00014 -0.00010 -0.00049 -0.00024 -0.00044 -0.00020 0.00071 0.00029 0.00020 -0.00022 0.00046 0.00014 0.00037 0.00005 -0.00020 -0.00047 0.00023 -0.00004 -0.00039 -0.00012 -0.00006 0.00021 0.00011 0.00028 -0.00008 -0.00022 -0.00018 0.00005 0.00026 -0.00010 -0.00028 0.00002 -0.00019 0.00004 -0.00051 -0.00001 0.00008 0.00004 -0.00009 0.00013 -0.00011 0.00010 -0.00003 0.00011 -0.00002 -0.00012 0.00008 0.00000 -0.00028 -0.00006 -0.00005 -0.00010 -0.00001 -0.00002 -0.00004 -0.00005 -0.00006 -0.00010 0.00003 -0.00008 -0.00002 -0.00007 -0.00003 -0.00006 -0.00013 -0.00033 0.00045 -0.00036 0.00029 0.00007 -0.00023 0.00006 0.00026 -0.00009 0.00033 -0.00035 -0.00084 0.00088 -0.00005 -0.00012 -0.00041 0.00060 -0.00011 0.00008 -0.00005 -0.00003 -0.00014 0.00015 0.00012 -0.00027 0.00016 0.00026 0.00137 -0.00162 0.00043 -0.00052 0.00009 0.00004 0.00011 -0.00015 0.00056 -0.00039 -0.00016 -0.00007 -0.00006 0.00014 -0.00024 0.00016 -0.00008 0.00020 -0.00022 0.00020 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00003 0.00008 0.00001 -0.00009 0.00004 0.00000 -0.00004 0.00007 -0.00001 -0.00006 0.00007 -0.00011 0.00004 0.00008 -0.00011 0.00003 -0.00010 0.00006 0.00005 -0.00008 0.00084 0.00056 0.00148 -0.00050 0.00031 -0.00115 -0.00034 -0.00030 -0.00012 0.00042 0.00060 -0.00019 0.00008 0.00055 0.00083 0.00007 0.00021 -0.00067 -0.00054 -0.00016 0.00110 -0.00042 0.00084 -0.00065 0.00061 0.00157 0.00201 0.00194 0.00172 0.00216 0.00209 0.00202 0.00246 0.00239 -0.00034 -0.00127 -0.00066 -0.00159 -0.00047 -0.00140 0.00088 0.00130 -0.00018 0.00024 -0.00085 -0.00121 0.00023 -0.00013 -0.00048 -0.00131 -0.00110 -0.00193 -0.00117 -0.00200 0.00007 -0.00005 -0.00028 -0.00039 -0.00048 -0.00007 -0.00002 0.00039 0.00401 0.00421 0.00452 0.00439 0.00459 0.00490 0.00026 0.00014 0.00041 0.00029 -0.00031 0.00005 -0.00048 -0.00013 -0.00019 -0.00023 -0.00001 -0.00006 0.00040 0.00037 -0.00001 -0.00004 -0.00002 -0.00017 0.00010 -0.00005 -0.00039 -0.00024 -0.00035 -0.00020 0.00057 0.00031 0.00022 -0.00005 0.00042 0.00017 0.00047 0.00021 -0.00017 -0.00036 0.00010 -0.00010 -0.00033 -0.00014 -0.00008 0.00012 2.36103 2.36590 2.70692 2.70597 2.73084 2.65763 2.64472 1.92353 2.85046 2.93189 2.92629 2.09148 2.75142 2.64529 2.88331 2.08480 2.08446 2.71904 2.68563 2.83878 2.66591 2.67729 2.67698 2.66211 2.07120 2.08226 2.09201 2.09198 2.66527 2.07082 2.69339 2.07018 2.07032 2.66653 2.06392 2.66641 2.06360 2.67132 2.06995 2.67113 2.06994 2.07007 1.95430 2.16482 2.16401 1.91944 2.17401 2.18972 2.02023 1.96433 1.89360 1.82374 1.91573 1.83710 2.20424 2.20492 1.87392 1.85894 1.95661 1.97694 1.90359 1.90058 1.86606 2.18613 2.20166 1.89524 1.86984 2.34268 2.07059 1.89397 2.09885 2.29021 2.18382 2.20862 1.89075 1.86755 2.27510 2.14052 2.09167 2.09172 2.09979 2.07816 2.11487 2.09005 1.93708 1.94628 1.95141 1.86858 1.87661 1.88010 2.04977 2.12341 2.11000 2.11491 2.08783 2.08043 2.11235 2.08617 2.08465 2.08624 2.09816 2.09865 2.08654 2.09739 2.09910 2.10380 2.08257 2.09681 2.10365 2.08277 2.09676 2.08632 2.09817 2.09869 3.13355 0.00956 0.00343 -3.12057 -3.11540 0.02715 0.01474 -3.12590 -2.48938 0.65202 0.66504 -2.47675 -0.00602 3.11829 3.14137 -0.01751 -0.00057 -3.13547 3.13516 0.00027 -0.93960 2.21882 1.15609 -1.96868 -3.10142 0.05700 2.22587 0.14510 -1.96853 0.05536 -2.02541 2.14415 -1.90707 2.29534 0.18171 0.91265 -2.24674 3.11847 -0.04092 -1.14663 1.97716 -3.13769 -0.01012 -0.01030 3.11727 3.13740 0.01566 0.01002 -3.11172 3.09049 -0.05208 -1.07770 2.06292 0.95285 -2.18972 0.00665 -3.14101 -3.12350 0.01203 -3.13712 -0.01066 -0.01080 3.11567 3.05793 -1.14353 0.96261 -0.10545 1.97627 -2.20077 3.12977 -0.00711 -0.00422 -3.14109 -3.13950 -0.01570 0.00229 3.12609 -3.13713 -0.01427 0.00427 3.12713 0.00241 3.13810 -3.12428 0.01141 -0.00462 -3.14023 3.13229 -0.00332 0.00560 3.14122 -3.13012 0.00550 -0.00646 3.13705 -3.13026 0.01325 -0.00675 3.13599 -3.12959 0.01315 0.00402 -3.13772 -3.13950 0.00194 0.00264 -3.13880 -3.14011 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000060 0.009745 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533988e-06 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 8 11 8 11 13 10 12 27 6 7 8 24 9 10 11 25 26 12 14 15 16 19 20 17 28 29 30 31 18 32 18 33 34 21 35 22 36 23 37 23 38 39 1.2493 1.2518 1.4325 1.4321 1.4452 1.4063 1.3994 1.0179 1.5085 1.5515 1.5486 1.1067 1.4563 1.3998 1.5257 1.1032 1.1031 1.4388 1.4212 1.5022 1.4108 1.4167 1.4166 1.4088 1.096 1.1019 1.1072 1.1071 1.4104 1.0959 1.4253 1.0955 1.0956 1.4111 1.0922 1.4111 1.092 1.4136 1.0954 1.4135 1.0954 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 11 10 10 12 6 6 6 7 7 8 5 5 9 5 5 5 11 11 25 1 1 3 6 6 12 4 4 6 2 2 3 4 4 9 3 3 19 9 9 17 10 10 10 29 29 30 12 12 18 14 14 18 16 16 17 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 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 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 11 13 13 12 27 27 7 8 24 8 24 24 9 10 10 11 25 26 25 26 26 3 5 5 12 14 14 6 15 15 3 7 7 9 16 16 19 20 20 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 111.9805 124.0537 123.9627 109.9967 124.545 125.4576 115.7641 112.5447 108.4801 104.498 109.7442 105.2782 126.342 126.2823 107.371 106.5166 112.1289 113.2359 109.0744 108.8902 106.9198 125.2575 126.1542 108.5807 107.127 134.2412 118.6272 108.5015 120.1766 131.3123 125.0989 126.5744 108.3267 107.0005 130.3473 122.6511 119.8122 119.8694 120.3184 119.0741 121.1769 119.743 111.0004 111.5043 111.8125 107.0503 107.5346 107.7107 117.4439 121.6605 120.8949 121.1758 119.6218 119.2015 121.0237 119.5283 119.4471 119.5301 120.2158 120.2458 119.5459 120.1724 120.273 120.535 119.3289 120.1359 120.5255 119.3405 120.134 119.5432 120.2131 120.2437 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 13 8 8 13 13 8 8 11 11 12 12 27 27 10 10 27 27 7 7 8 8 24 24 6 6 6 8 8 8 24 24 24 6 6 7 7 24 24 5 5 10 10 5 5 9 9 5 5 25 25 26 26 6 6 14 14 6 6 12 12 4 4 4 6 6 6 4 4 9 9 3 3 20 20 3 3 19 19 9 9 28 28 12 12 32 32 14 14 33 33 13 13 35 35 13 13 36 36 19 19 37 37 20 20 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 5 1 5 2 7 2 7 19 20 19 20 6 15 6 15 9 16 9 16 9 10 9 10 9 10 11 25 26 11 25 26 11 25 26 1 3 1 3 1 3 12 14 12 14 4 15 4 15 2 3 2 3 2 3 4 16 4 16 17 28 17 28 29 30 31 29 30 31 18 32 18 32 21 35 21 35 22 36 22 36 18 33 18 33 17 34 17 34 16 34 16 34 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 179.544 0.4998 0.1644 -178.8798 -178.4702 1.5382 0.9101 -179.0816 -142.6141 37.3648 38.0795 -141.9415 -0.334 178.6597 179.9556 -1.0506 -0.0371 -179.6608 179.67 0.0463 -53.8257 127.0659 66.2629 -112.8455 -177.6612 3.2304 127.4434 8.1983 -112.8994 3.0738 -116.1713 122.731 -109.3828 131.3721 10.2744 52.3103 -128.6562 178.7129 -2.2536 -65.6703 113.3631 -179.8269 -0.6545 -0.58 178.5924 179.8084 0.9665 0.5609 -178.281 177.0996 -2.9089 -61.6846 118.3069 54.6614 -125.3471 0.3771 -179.9635 -178.9474 0.712 -179.7164 -0.6068 -0.6175 178.4921 174.9767 -65.7605 54.8948 -6.2937 112.969 -126.3756 179.3075 -0.4153 -0.2651 -179.9878 -179.8627 -0.9021 0.1584 179.119 -179.7333 -0.8041 0.2455 179.1748 0.1149 179.779 -179.0077 0.6564 -0.2636 -179.9124 179.4615 -0.1873 0.3432 179.9923 -179.3224 0.3267 -0.4027 179.7223 -179.363 0.762 -0.411 179.6692 -179.3391 0.7411 0.2402 -179.7573 -179.8858 0.1167 0.1703 -179.8322 -179.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 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1.095587 8.198470 9.004361 9.201657 9.917056 10.014476 7.446804 6.054293 7.711948 5.071450 4.347436 7.837750 7.458942 7.445860 2.513124 2.498377 0.000000 4.724309 2.458618 2.702762 7.722748 4.826324 5.687216 4.195390 4.006783 5.577450 7.068007 2.798712 6.969742 2.181145 4.742757 8.049676 7.598844 5.595371 6.982287 1.092208 3.447399 2.176407 3.919754 3.442366 5.639855 4.393983 4.913868 8.734370 3.663385 7.694056 8.573670 8.888729 8.688900 5.388015 7.721254 0.000000 2.443597 4.709979 2.702972 7.175447 4.216030 5.274844 4.804025 2.795060 5.961353 6.151267 4.001528 7.106543 2.180415 6.060351 6.463995 8.162307 7.247470 8.206773 3.446924 1.091993 3.919267 2.176486 3.442143 4.333148 5.687695 5.328879 8.010979 5.456592 5.892726 6.536322 7.510339 9.074013 7.603039 9.155027 4.349874 0.000000 6.192469 4.698939 4.642607 9.841938 6.999786 7.877950 6.572191 5.856500 7.753610 9.203721 5.107870 9.077524 3.433157 6.874345 10.114587 9.606634 7.533516 8.890787 2.169161 3.922688 1.095379 3.437777 2.180154 7.707635 6.872605 7.234631 10.826598 5.861827 9.724521 10.479451 11.046025 10.664722 7.156354 9.503692 2.497850 5.014633 0.000000 4.694896 6.179542 4.643304 9.422752 6.595314 7.588486 6.976135 5.107027 8.037694 8.523342 5.852933 9.187228 3.433258 7.844902 8.907567 10.062962 8.834029 9.886092 3.922966 2.169256 3.437783 1.095383 2.180045 6.811037 7.763722 7.521272 10.256382 7.123953 8.374239 8.894097 9.973113 10.985832 8.947302 10.706052 5.015125 2.498346 4.346921 0.000000 6.194018 6.187978 5.368294 10.570687 7.701641 8.656129 7.676958 6.283337 8.781168 9.815124 6.281845 10.029620 3.923104 8.184915 10.482403 10.692621 8.963137 10.187800 3.444806 3.444822 2.181055 2.181293 1.095470 8.180922 8.242643 8.293106 11.488973 7.294506 10.015804 10.626181 11.514320 11.689474 8.770399 10.866411 4.346707 4.346927 2.514840 2.515216 0.000000 0.4686313 0.1570203 0.1427272 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= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12624 LenP2D= 40253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.34D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.854870031496 -991.688950858974 0.165919172522 -992.180349161696 -0.491398302722 -992.262223486155 -0.081874324459 -992.298285342004 -0.036061855849 -992.312506635163 -0.014221293159 -992.313389936171 -0.000883301007 -992.313423318745 -0.000033382575 -992.313431715301 -0.000008396555 -992.313366426886 0.000065288414 -992.313366191925 0.000000234961 -992.313367046108 -0.000000854183 -992.313367234306 -0.000000188198 -992.313367267812 -0.000000033505 -992.313367271486 -0.000000003674 -992.313367271649 -0.000000000164 -992.313367271691 -0.000000000042 -992.313367271707 -0.000000000016 -992.313367272 18 9.883543077394e+02 -5.960399882366e+03 2.155187696519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45910096e+00 9.05838074e-01 2.72592892e-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 8 8 7 7 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 0.001087913 0.014072868 0.072476513 -0.036347080 -0.029354157 -0.056892625 0.003390201 -0.000205235 0.000053499 -0.024114001 -0.011171599 -0.010518129 -0.005835848 0.012595150 -0.003463896 0.014313671 -0.000765268 0.005446232 0.009779943 0.002470235 -0.007949951 -0.007806323 -0.010488182 -0.072674720 0.007744941 0.008113778 0.004152916 0.007630622 -0.011847879 0.000655043 0.030315052 0.027809391 0.053020520 0.005507041 0.007753386 0.002632445 0.013130359 0.006686160 -0.005635148 -0.008981315 0.007012124 -0.002680136 -0.003122855 0.014959630 0.003734125 0.005177644 0.015284182 0.004060923 0.001876386 -0.014634167 -0.000949044 -0.004246524 -0.016246733 -0.003770156 0.004575333 -0.005847251 -0.010114366 0.004097881 0.010083239 0.006480151 -0.004746290 -0.006837047 -0.003955115 -0.004090897 0.002502935 0.007787151 -0.008696037 -0.004214272 0.003825462 -0.000824322 -0.009299249 0.002310147 -0.005186203 0.001018276 0.002867012 -0.003710904 -0.001214277 0.001027816 0.012679050 0.004323702 0.005754731 -0.004617748 -0.001983065 -0.001972292 -0.000402945 0.002630227 -0.002116509 -0.000606286 0.001444479 0.000324622 0.003751226 -0.001576541 0.000786146 0.006999063 -0.001414091 0.002615292 -0.002345731 -0.003543980 -0.001281070 0.002215638 -0.003748215 0.000422510 -0.000317557 0.000963542 0.001893967 -0.000713911 -0.001562932 -0.001646641 -0.001486607 -0.002952600 -0.002106360 -0.001363548 0.001526203 0.003365645 -0.004709034 -0.002342768 0.002033286 0.072674720 0.014707259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.326748699557 -992.327153903453 -0.000405203896 -992.327142708286 0.000011195168 -992.327157117571 -0.000014409286 -992.327037192194 0.000119925377 -992.327036030880 0.000001161314 -992.327038062164 -0.000002031283 -992.327038103358 -0.000000041194 -992.327038284439 -0.000000181081 -992.327038285954 -0.000000001515 -992.327038286235 -0.000000000281 -992.327038286291 -0.000000000056 -992.327038286297 -0.000000000006 -992.327038286 13 9.874337685110e+02 -5.905212293461e+03 2.128123788532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763238 -18.762956 -14.068232 -14.044555 -10.024802 -10.022723 -9.956361 -9.949512 -9.939788 -9.939690 -9.923738 -9.914375 -9.910106 -9.909918 -9.909383 -9.909292 -9.908782 -9.908120 -9.907314 -9.906746 -9.902859 -9.901505 -9.897631 -0.985289 -0.967648 -0.902480 -0.885681 -0.786646 -0.766061 -0.756368 -0.717507 -0.694539 -0.680316 -0.675725 -0.665599 -0.642117 -0.622851 -0.584184 -0.577939 -0.557327 -0.543004 -0.532463 -0.519525 -0.504171 -0.482948 -0.459686 -0.451744 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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 1.13253 0.85913 0.97915 0.84911 1.27144 1.05494 1.04905 0.41154 0.36762 0.20023 1.13253 0.85914 0.97815 0.85264 1.18399 1.03714 1.15400 0.33954 0.35360 0.30223 1.15926 0.83088 0.82641 0.75326 0.99809 1.09072 0.98280 0.18004 0.40689 0.08661 1.15912 0.83114 0.82328 0.74380 1.01144 0.97874 1.13541 0.20443 0.14558 0.42322 1.17423 0.81395 0.71527 0.69758 0.87873 0.92824 0.85289 0.06858 0.21244 0.02399 1.17424 0.81394 0.73810 0.39577 0.87468 0.88514 0.87109 -0.09429 -0.17252 0.18241 1.17421 0.81411 0.72183 0.68213 0.87406 0.93046 0.89424 0.12208 0.24114 0.12597 1.17461 0.81389 0.79199 0.29884 0.84524 0.74069 0.87119 0.11431 0.15999 0.07493 1.17429 0.81379 0.74674 0.48094 0.88743 0.91629 0.82549 -0.07222 -0.06925 0.19223 1.17438 0.81400 0.75458 0.37477 0.84124 0.88320 0.83348 0.05262 -0.05186 0.18688 1.17460 0.81403 0.79599 0.26415 0.88784 0.74881 0.82591 0.09739 0.14724 0.10133 1.17432 0.81394 0.76003 0.30001 0.91376 0.84902 0.83449 0.00818 -0.03839 0.17606 1.17436 0.81411 0.76234 0.30887 0.79741 0.88028 0.89954 -0.04721 -0.05054 -0.03132 1.17435 0.81399 0.74839 0.55943 0.91618 0.90905 0.79448 0.18431 0.02663 0.24652 1.17416 0.81433 0.72148 0.71370 0.93609 0.87691 0.93142 0.23644 0.16319 0.22160 1.17433 0.81416 0.74517 0.53446 0.91449 0.90321 0.81435 0.17863 0.03827 0.24648 1.17439 0.81414 0.75105 0.53645 0.89184 0.92578 0.79129 0.03760 0.12502 0.23098 1.17441 0.81418 0.75344 0.53175 0.89482 0.92209 0.78571 0.03845 0.08817 0.21303 1.17438 0.81406 0.75521 0.54229 0.88742 0.84670 0.88315 0.10761 0.13942 0.19083 1.17437 0.81407 0.75497 0.54349 0.88241 0.87787 0.85750 0.08505 0.21526 0.13962 1.17441 0.81414 0.75551 0.53012 0.87617 0.87241 0.85734 0.06951 0.17687 0.09680 1.17441 0.81414 0.75554 0.52983 0.87617 0.85967 0.87029 0.07319 0.08486 0.18461 1.17442 0.81417 0.75624 0.53501 0.89333 0.85624 0.85242 0.16940 0.09631 0.09386 0.51171 0.24234 0.50529 0.20787 0.50752 0.22455 0.49405 0.20222 0.51732 0.25752 0.51028 0.25199 0.50601 0.24287 0.50745 0.25829 0.51498 0.25602 0.51612 0.26171 0.51597 0.26151 0.51218 0.22136 0.51211 0.22092 0.51551 0.25509 0.51555 0.25547 0.51560 0.25398 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 O O N N 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 -0.174735 -0.192964 -0.314951 -0.456154 -0.365904 0.331443 -0.580231 0.114332 0.104266 0.136712 0.142704 0.208586 0.492138 -0.373324 -0.789327 -0.363547 -0.278544 -0.216042 -0.341078 -0.344605 -0.223272 -0.222707 -0.241408 0.245952 0.286836 0.267929 0.303722 0.225157 0.237730 0.251129 0.234261 0.229000 0.222164 0.222518 0.266458 0.266968 0.229393 0.228978 0.230417 0.00000 1.38960858e+00 8.74005258e-01 3.45149574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5320 2.2215 0.8773 4.2638 -107.9596 -117.5011 -145.3383 11.5205 -1.8398 2.3849 15.6400 6.0986 -21.7386 11.5205 -1.8398 2.3849 66.3045 -0.4198 28.3130 16.4280 -4.9886 94.0089 13.5131 6.4427 -8.7406 -3.8661 -6641.3156 -1887.6797 -1210.3299 203.4741 16.9120 -66.3946 -36.1564 -91.3797 -63.0155 -1437.2173 -1457.0750 -523.5246 42.9390 40.9673 -1.9588 0 -992.3270383 4.669E-9 7.59E-5 11.6279903,4.5341323,-16.1621226,8.5651934,-1.3678372,1.773142 C01 [X(C19H16N2O2)] 1.3896086 0.8740053 0.3451496 @ -0.000021133 0.000035125 0.000073042 -0.000024821 -0.000036799 -0.000278614 -0.000005775 -0.000019773 -0.000028709 0.000160433 0.000059804 0.000052883 0.000016589 -0.000108456 0.000067235 -0.000051163 0.000034903 -0.000180149 0.000009121 0.000048684 -0.000079681 -0.000004711 -0.000076585 -0.000177044 -0.000164052 0.000115141 0.000086686 0.000176239 -0.000149717 0.000084254 0.000014505 0.000106982 0.000452585 0.000062637 -0.000042441 -0.000073356 0.000096585 0.000036263 -0.000029039 0.000027479 -0.000016823 0.000057012 -0.000066565 0.000092468 0.000097111 0.000006528 -0.000032149 -0.000025221 -0.000016871 0.000059782 -0.000014395 0.000013344 0.000035797 0.000025403 -0.000118066 -0.000061140 0.000001742 0.000004506 -0.000036995 -0.000003728 0.000019091 0.000021939 0.000073546 0.000020249 -0.000013798 -0.000063652 -0.000012133 0.000001253 0.000015119 -0.000001584 0.000003515 0.000044989 0.000027198 -0.000014518 0.000008948 0.000011304 -0.000059437 -0.000037892 -0.000060341 -0.000040122 0.000006379 -0.000034676 0.000022898 -0.000025084 -0.000019843 0.000021242 -0.000038771 -0.000006475 -0.000024231 -0.000111965 -0.000046226 -0.000029376 -0.000015306 -0.000046271 -0.000001556 -0.000008818 0.000008518 0.000010459 -0.000009233 -0.000016989 0.000013408 0.000003563 -0.000033084 0.000001207 0.000037737 0.000022441 0.000011168 0.000022796 0.000013686 0.000005920 0.000004267 0.000016371 0.000007562 -0.000009010 0.000023958 0.000018396 -0.000005628 288.2154999999998 AuxInfo=1/0/N:15,23,21,22,17,18,19,20,14,16,7,10,13,9,5,12,11,6,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s6;s4s6;s2s3s7;s4s9;s3;s9;s10;s12;s14;s16s17;s13;s13;s19;s20;s21s22;s5;s7;s7;s4;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000250346 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:15,23,21,22,17,18,19,20,14,16,7,10,13,9,5,12,11,6,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s6;s4s6;s2s3s7;s4s9;s3;s9;s10;s12;s14;s16s17;s13;s13;s19;s20;s21s22;s5;s7;s7;s4;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20106.inp" -scrdir="/scratch/" chk=000250346-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 000250346 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000077 0.085581 0.027588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.800419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.3276865568 262 616 262 80 80 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 39 39 39 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 0 288.2154999999998 AuxInfo=1/0/N:15,23,21,22,17,18,19,20,14,16,7,10,13,9,5,12,11,6,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s6;s4s6;s2s3s7;s4s9;s3;s9;s10;s12;s14;s16s17;s13;s13;s19;s20;s21s22;s5;s7;s7;s4;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712328 0.000000 2.383074 2.383152 0.000000 4.766839 7.011916 5.784713 0.000000 2.498390 3.683627 2.421565 3.741930 0.000000 3.072963 4.819221 3.580850 2.277438 1.508545 0.000000 3.668008 2.484178 2.398477 4.749155 1.551479 2.591804 0.000000 1.249341 3.571970 1.432485 4.640055 1.548624 2.542703 2.451186 0.000000 3.767539 5.114734 4.062870 2.281614 2.645772 1.456260 3.266650 3.296031 0.000000 3.847953 6.128073 4.836909 1.406333 2.595096 1.399836 3.767516 3.627819 2.301622 0.000000 3.570430 1.251834 1.432052 5.898787 2.465946 3.657399 1.525738 2.374537 4.102792 4.958790 0.000000 4.755357 6.530329 5.442495 1.399389 3.795176 2.329131 4.549409 4.518276 1.438785 2.298270 5.516531 0.000000 2.968229 2.964392 1.445191 6.990920 3.818936 4.886292 3.794727 2.541477 5.211415 6.112772 2.540022 6.562518 0.000000 4.195237 4.697746 3.940070 3.616713 3.347618 2.651141 3.503932 3.626196 1.421233 3.708623 3.915091 2.459557 4.870202 0.000000 4.369210 6.901747 5.569748 2.521525 3.285445 2.644316 4.509111 4.291470 3.785179 1.502166 5.726151 3.714764 6.825154 5.171586 0.000000 5.865691 7.422807 6.464525 2.550445 5.088287 3.682964 5.678474 5.675889 2.500107 3.680866 6.522109 1.410752 7.460701 2.881500 5.033604 0.000000 5.395297 5.847402 5.232729 4.173313 4.735425 3.862555 4.851861 4.966075 2.439367 4.668646 5.207913 2.795367 5.998351 1.408791 6.170137 2.468374 0.000000 6.119901 7.108493 6.355380 3.765069 5.449878 4.261933 5.781085 5.840778 2.837337 4.659345 6.370884 2.411142 7.197450 2.468804 6.115063 1.410425 1.425282 0.000000 4.237741 2.964986 2.476167 7.852479 4.838758 5.791381 4.483426 3.735000 5.837935 7.112868 3.053358 7.214057 1.416705 5.164308 7.979607 7.928529 6.093953 7.419918 0.000000 2.961420 4.226816 2.476799 7.560901 4.507086 5.571812 4.815104 3.052769 6.056032 6.619601 3.731513 7.297610 1.416608 5.899828 7.122171 8.248656 7.018285 8.107278 2.457648 0.000000 5.196096 4.224223 3.764541 9.094828 6.158161 7.094831 5.878035 4.923972 7.106786 8.380209 4.430554 8.437872 2.443128 6.380626 9.210911 9.080234 7.182693 8.500530 1.411093 2.827323 0.000000 4.224029 5.185532 3.765026 8.842550 5.902084 6.915730 6.133925 4.430662 7.282701 7.966072 4.921000 8.505173 2.443209 6.982215 8.481995 9.354851 7.972968 9.098366 2.827598 1.411056 2.442758 0.000000 5.197674 5.191780 4.272825 9.544110 6.612665 7.587927 6.588020 5.211745 7.750246 8.762063 5.210204 9.024183 2.827635 7.198272 9.439722 9.739451 8.053507 9.283456 2.452860 2.452624 1.413641 1.413542 0.000000 2.812933 4.285484 3.067259 4.042476 1.106742 2.135185 2.189087 2.127528 3.514171 2.689582 3.130758 4.439931 4.384208 4.397116 2.827465 5.814308 5.758934 6.351413 5.542212 4.832530 6.802732 6.241919 7.106885 0.000000 4.355879 2.834049 3.120707 4.532662 2.216679 2.649640 1.103213 3.191976 2.882811 3.828442 2.155246 4.113804 4.442904 2.931383 4.802912 5.080255 4.147144 5.070645 4.894346 5.597231 6.304060 6.860807 7.168311 3.002771 0.000000 4.422313 2.792265 3.165840 5.317401 2.230310 3.305609 1.103094 3.249057 4.157298 4.233685 2.152783 5.310737 4.490757 4.516870 4.684315 6.484367 5.827687 6.683514 5.192344 5.414919 6.547111 6.725785 7.218285 2.367878 1.772636 0.000000 5.591405 8.009108 6.763598 1.017943 4.672427 3.253519 5.702564 5.568357 3.266980 2.153493 6.892795 2.155736 7.956361 4.546064 2.777101 2.913651 4.931179 4.278569 8.845882 8.457868 10.069638 9.729170 10.474755 4.840711 5.485287 6.193176 0.000000 3.953815 3.740731 3.158217 4.479934 3.185350 3.006483 3.037196 3.217953 2.198600 4.285581 3.076902 3.466007 3.993883 1.095990 5.647179 3.977143 2.172073 3.457032 4.151365 5.152213 5.395321 6.190949 6.301681 4.291206 2.562385 4.096327 5.459005 0.000000 4.082506 6.380265 5.106639 3.436357 2.915672 2.823573 4.079503 3.908324 4.192323 2.158011 5.234204 4.453819 6.355476 5.473903 1.101880 5.837428 6.631541 6.784706 7.569986 6.595364 8.788985 7.969635 8.971341 2.139824 4.588827 4.089623 3.834464 5.748204 0.000000 4.445061 7.646864 6.050482 2.889433 3.974321 3.321613 5.354972 4.671161 4.346772 2.168349 6.428022 4.130286 7.175140 5.720441 1.107194 5.356169 6.644325 6.494542 8.391968 7.287350 9.534832 8.582623 9.626225 3.512727 5.708507 5.608533 2.932689 6.232732 1.776359 0.000000 5.448301 7.565553 6.473682 2.822042 4.097961 3.390571 5.105139 5.271684 4.390308 2.172081 6.454505 4.108782 7.787743 5.787486 1.107065 5.318382 6.685903 6.491499 8.898149 8.152105 10.170961 9.527902 10.459280 3.620711 5.272542 5.130860 2.801200 6.335248 1.781788 1.788081 0.000000 6.719345 8.487797 7.492857 2.895059 5.988123 4.519764 6.650646 6.620491 3.496784 4.225484 7.567433 2.194120 8.494648 3.977371 5.403346 1.095887 3.464812 2.185763 8.998225 9.220586 10.131734 10.323779 10.749210 6.610676 6.062132 7.394973 2.870149 5.072942 6.327642 5.615982 5.541741 0.000000 6.004795 5.951757 5.565913 5.267645 5.477422 4.796523 5.397585 5.546169 3.433664 5.710098 5.507252 3.890670 6.139271 2.170361 7.207226 3.450372 1.095500 2.180621 5.982334 7.223733 6.957948 8.039650 7.929287 6.549514 4.664611 6.382769 6.022162 2.494024 7.606031 7.687416 7.743494 4.357024 0.000000 7.120240 8.002848 7.333821 4.696508 6.537937 5.355696 6.813955 6.879844 3.932730 5.695540 7.343055 3.409726 8.089541 3.451978 7.123071 2.170891 2.183366 1.095587 8.198470 9.004361 9.201657 9.917056 10.014476 7.446804 6.054292 7.711947 5.071450 4.347436 7.837751 7.458942 7.445861 2.513124 2.498377 0.000000 4.724309 2.458617 2.702762 7.722747 4.826324 5.687215 4.195389 4.006782 5.577449 7.068006 2.798711 6.969742 2.181145 4.742757 8.049675 7.598844 5.595371 6.982286 1.092208 3.447398 2.176408 3.919754 3.442366 5.639854 4.393982 4.913867 8.734369 3.663384 7.694056 8.573668 8.888729 8.688899 5.388014 7.721253 0.000000 2.443598 4.709980 2.702972 7.175447 4.216030 5.274844 4.804026 2.795060 5.961354 6.151268 4.001529 7.106543 2.180415 6.060351 6.463995 8.162307 7.247471 8.206774 3.446924 1.091993 3.919266 2.176485 3.442143 4.333148 5.687695 5.328879 8.010980 5.456592 5.892727 6.536323 7.510340 9.074013 7.603039 9.155027 4.349873 0.000000 6.192471 4.698940 4.642608 9.841938 6.999786 7.877950 6.572192 5.856500 7.753610 9.203721 5.107871 9.077525 3.433157 6.874345 10.114587 9.606635 7.533517 8.890788 2.169162 3.922688 1.095380 3.437777 2.180154 7.707635 6.872606 7.234631 10.826598 5.861827 9.724522 10.479451 11.046026 10.664722 7.156355 9.503692 2.497851 5.014633 0.000000 4.694897 6.179542 4.643304 9.422752 6.595314 7.588486 6.976135 5.107027 8.037694 8.523342 5.852933 9.187228 3.433257 7.844902 8.907567 10.062962 8.834030 9.886092 3.922966 2.169256 3.437783 1.095382 2.180045 6.811036 7.763722 7.521272 10.256382 7.123952 8.374240 8.894097 9.973114 10.985832 8.947301 10.706052 5.015125 2.498346 4.346921 0.000000 6.194019 6.187979 5.368295 10.570687 7.701641 8.656130 7.676958 6.283337 8.781168 9.815125 6.281845 10.029621 3.923105 8.184916 10.482404 10.692622 8.963138 10.187800 3.444807 3.444822 2.181055 2.181294 1.095470 8.180922 8.242644 8.293106 11.488974 7.294506 10.015805 10.626181 11.514321 11.689475 8.770400 10.866411 4.346708 4.346927 2.514840 2.515216 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:15,23,21,22,17,18,19,20,14,16,7,10,13,9,5,12,11,6,8,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s6;s4s6;s2s3s7;s4s9;s3;s9;s10;s12;s14;s16s17;s13;s13;s19;s20;s21s22;s5;s7;s7;s4;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4686313 0.1570202 0.1427272 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= 14535 NPrTT= 75222 LenC2= 12624 LenP2D= 40253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.34D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.871181344605 -991.582069143329 0.289112201276 -992.184400094908 -0.602330951579 -992.290543679737 -0.106143584829 -992.312512123775 -0.021968444038 -992.326108116268 -0.013595992493 -992.326830048903 -0.000721932636 -992.326860191592 -0.000030142689 -992.326867705075 -0.000007513484 -992.326966902593 -0.000099197518 -992.326965656392 0.000001246201 -992.326967541468 -0.000001885076 -992.326967580712 -0.000000039244 -992.326967620954 -0.000000040242 -992.326967624914 -0.000000003959 -992.326967625177 -0.000000000264 -992.326967625221 -0.000000000044 -992.326967625216 0.000000000005 -992.326967625 18 9.874341413276e+02 -5.905212423831e+03 2.128123628322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629067. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.98D+02 1.21D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.25D+02 2.15D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.70D-01 6.05D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.98D-04 1.16D-03. 91 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.41D-08 2.89D-05. 17 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.39D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.24D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.160 -21.191 232.326 0.335 13.998 160.655 451.618 -67.458 474.967 -24.555 64.998 334.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4212.100S 2018-02-10T16:51:43.000+01:00 -18.76324 -18.76296 -14.06826 -14.04456 -10.02482 -10.02273 -9.95635 -9.94952 -9.93979 -9.93969 -9.92374 -9.91437 -9.91009 -9.90990 -9.90937 -9.90928 -9.90877 -9.90811 -9.90732 -9.90674 -9.90286 -9.90151 -9.89763 -0.98529 -0.96765 -0.90248 -0.88569 -0.78662 -0.76606 -0.75636 -0.71751 -0.69454 -0.68032 -0.67573 -0.66560 -0.64212 -0.62285 -0.58419 -0.57794 -0.55733 -0.54300 -0.53246 -0.51952 -0.50416 -0.48295 -0.45968 -0.45172 -0.44045 -0.43667 -0.41445 -0.41284 -0.40393 -0.40085 -0.39727 -0.39264 -0.38694 -0.38481 -0.38009 -0.37509 -0.36947 -0.36447 -0.36156 -0.35725 -0.35601 -0.34489 -0.32847 -0.32354 -0.31507 -0.31117 -0.30993 -0.29378 -0.29159 -0.26889 -0.25183 -0.23750 -0.22501 -0.21643 -0.21540 -0.20012 -0.18219 -0.07237 -0.05755 -0.04560 -0.03854 -0.01393 -0.00896 0.01963 0.04721 0.06435 0.07460 0.08933 0.09516 0.10218 0.10801 0.11037 0.11427 0.12479 0.12765 0.13011 0.13203 0.13735 0.14045 0.14204 0.14827 0.15482 0.16112 0.16720 0.16906 0.17498 0.18288 0.18823 0.19615 0.20593 0.21455 0.22027 0.22403 0.23146 0.23288 0.23784 0.23847 0.24610 0.25239 0.26139 0.26417 0.27437 0.27724 0.28248 0.28890 0.28976 0.29495 0.30299 0.31026 0.31365 0.33190 0.33326 0.34071 0.34645 0.34831 0.34957 0.36096 0.36354 0.36688 0.37133 0.37400 0.37863 0.38403 0.38863 0.39437 0.39604 0.40143 0.40414 0.40821 0.40896 0.41644 0.42190 0.42596 0.43220 0.43705 0.44202 0.45370 0.45627 0.46387 0.46924 0.48633 0.49196 0.49860 0.50254 0.51577 0.52675 0.53575 0.54628 0.55316 0.56320 0.56836 0.57644 0.58645 0.60132 0.60660 0.61746 0.62276 0.62975 0.63790 0.65072 0.65480 0.66515 0.68356 0.69068 0.70729 0.71415 0.75038 0.76583 0.78741 0.79755 0.80492 0.81634 0.82917 0.84115 0.85269 0.87481 0.89873 0.91754 0.92479 0.92965 0.93548 0.93996 0.95126 0.96211 0.97359 0.98636 0.99398 0.99955 1.01262 1.04644 1.05040 1.05353 1.06267 1.07245 1.08030 1.11593 1.12515 1.14587 1.15175 1.18349 1.18757 1.20640 1.22311 1.23837 1.26899 1.29026 1.31400 1.32620 1.33644 1.45672 1.47083 1.47237 1.50737 1.50858 1.67243 1.71211 22.28200 22.32560 22.42017 22.47610 22.50668 22.54286 22.55522 22.56955 22.58447 22.61330 22.62480 22.63057 22.66981 22.67361 22.68876 22.70253 22.76765 22.76914 22.80447 31.50708 31.51216 41.53589 41.54842 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 O O N N 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 -0.174686 -0.192941 -0.315006 -0.456218 -0.365869 0.331183 -0.580160 0.114099 0.104521 0.136840 0.142649 0.208648 0.492341 -0.373405 -0.789380 -0.363522 -0.278611 -0.216023 -0.341065 -0.344579 -0.223268 -0.222617 -0.241452 0.245963 0.286804 0.267932 0.303741 0.225139 0.237732 0.251143 0.234278 0.228980 0.222203 0.222510 0.266404 0.266965 0.229373 0.228937 0.230422 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 O O N N C C C C C C C C C C C C C C C C C C C -0.174686 -0.192941 -0.315006 -0.152477 -0.119906 0.331183 -0.025424 0.114099 0.104521 0.136840 0.142649 0.208648 0.492341 -0.148266 -0.066228 -0.134542 -0.056408 0.006486 -0.074661 -0.077615 0.006105 0.006320 -0.011031 0.00000 1.42228884e+00 -8.66256021e-01 -2.02239082e-01 2.69159934e+02 -2.11910172e+01 2.32326130e+02 3.34880258e-01 1.39984910e+01 1.60655478e+02 -12.4105 -2.9432 -0.0009 -0.0003 0.0001 4.9149 14.2424 18.1273 41.6290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5769 17.6693 41.6090 56.0879 76.8438 79.3984 102.9866 124.5660 138.6281 163.1738 181.1190 220.9648 271.7526 280.1645 292.0575 300.5775 360.4238 385.2414 404.4007 432.0143 440.1748 474.2295 488.6675 508.1288 511.7439 536.6285 560.3274 576.0501 591.4575 602.1397 610.5243 620.1117 654.6267 670.1828 675.8240 691.4999 734.9265 748.0204 749.6221 768.9661 778.1136 836.2113 848.9121 854.1592 894.9395 913.1854 914.8904 929.0584 965.4336 969.6525 970.0066 990.5676 992.3526 1003.5529 1003.9627 1021.7257 1029.5214 1040.0033 1050.8038 1090.3674 1105.1079 1135.2056 1146.8556 1155.1517 1163.9346 1173.8171 1175.4913 1196.5958 1233.3045 1238.7373 1250.0263 1272.3925 1301.0204 1312.0301 1325.1121 1330.0153 1345.6734 1383.8585 1400.8956 1415.0964 1429.8905 1442.6956 1445.1616 1465.0821 1467.2421 1472.5813 1484.2277 1486.3802 1581.2490 1594.4186 1599.1857 1610.2471 1630.4582 1635.6955 1691.7254 2971.9182 3007.2949 3030.2581 3042.3745 3087.0366 3096.0319 3123.7850 3130.2305 3131.2481 3144.5399 3144.6397 3161.7965 3163.5045 3187.0368 3191.1956 3603.0899 5.6394 4.7830 4.1244 5.5791 1.0981 6.5686 5.3883 3.2807 3.4324 4.9051 5.4718 3.7843 4.3912 5.6259 4.2766 5.5636 6.1189 5.1484 2.8340 2.9231 5.9989 5.1661 4.4111 1.7466 1.9033 4.4846 2.9850 3.4654 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