Gaussian 09 GINC-KIMIK2032 CBGUSER 000232196 EM64L-G09RevD.01 20-Dec-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 300.1815999999998 0 1 AuxInfo=1/0/N:22,23,21,19,20,13,14,16,17,9,15,10,18,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:45OOO1O1O1NNCCC3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s3s8;s2s4s8;s10;s10;s5s6;s13;s14;s7s16s17;s1;s2;s15;s19;s20;s9;s9;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10330.inp" -scrdir="/scratch/" chk=000232196.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 000232196 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 19 12 20 11 12 15 8 15 26 18 44 45 9 11 12 10 24 25 13 14 16 27 17 28 21 18 29 18 30 22 31 32 23 33 34 35 36 37 38 39 40 41 42 43 1.3653 1.4697 1.3609 1.4692 1.2058 1.206 1.2174 1.4724 1.4052 1.0249 1.419 1.0102 1.0102 1.5457 1.551 1.5618 1.4998 1.1144 1.1202 1.4039 1.404 1.3927 1.0936 1.3926 1.0929 1.5024 1.411 1.0861 1.4113 1.0861 1.5117 1.1056 1.1044 1.5126 1.1058 1.1042 1.0986 1.103 1.099 1.1011 1.0988 1.0967 1.1006 1.0988 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 8 15 18 18 44 6 6 6 9 9 11 8 8 8 10 10 24 9 9 13 1 1 3 2 2 4 10 10 16 10 10 17 5 5 6 13 13 18 14 14 18 7 7 16 1 1 1 22 22 31 2 2 2 23 23 33 15 15 15 35 35 36 19 19 19 38 38 39 20 20 20 41 41 42 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 15 26 26 44 45 45 9 11 12 11 12 12 10 24 25 24 25 25 13 14 14 3 8 8 4 8 8 16 27 27 17 28 28 6 21 21 18 29 29 18 30 30 16 17 17 22 31 32 31 32 32 23 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.1614 118.0142 123.8643 115.7431 120.3832 115.8908 115.9018 111.6149 113.7497 111.1227 106.742 107.9529 111.2337 105.771 113.4605 108.6616 108.286 110.7929 110.6405 104.5848 120.1397 120.5498 119.2985 123.1162 110.6777 126.2042 123.8072 109.8969 126.2959 120.7869 119.5042 119.7075 120.7701 119.7502 119.4796 122.1632 124.0948 113.7416 119.5751 119.9994 120.4238 119.5895 119.9946 120.4138 119.9674 119.9434 119.9746 109.5509 100.3343 108.2699 113.6745 113.0961 111.0352 109.6836 100.2784 108.4026 113.5644 113.0513 111.0 112.5146 109.7651 112.3701 107.0872 107.9477 106.8645 111.4005 111.708 111.5411 106.8267 107.4117 107.7043 111.323 111.546 111.5233 106.9527 107.5177 107.748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 12 12 12 15 15 15 26 26 26 8 8 26 26 44 44 45 45 6 6 6 11 11 11 12 12 12 6 6 9 9 12 12 6 6 9 9 11 11 8 8 24 24 25 25 9 9 14 14 9 9 13 13 10 10 27 27 10 10 28 28 5 5 5 6 6 6 13 13 29 29 14 14 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 19 19 19 12 12 20 20 20 8 8 8 8 8 8 15 15 15 15 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 8 22 31 32 4 8 23 33 34 9 11 12 9 11 12 5 21 5 21 16 17 16 17 10 24 25 10 24 25 10 24 25 1 3 1 3 1 3 2 4 2 4 2 4 13 14 13 14 13 14 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 35 36 37 35 36 37 7 17 7 17 7 16 7 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1.5416 -178.9235 77.3582 -162.7813 -46.3945 0.1488 -179.9459 77.186 -163.0529 -46.6823 -45.1192 -167.1917 77.9435 136.0003 13.9277 -100.9371 -0.2912 179.9389 178.5399 -1.23 25.0007 -158.8911 158.7018 -25.19 -61.0475 175.2398 62.1904 62.7614 -60.9513 -174.0007 178.3818 54.6691 -58.3803 -2.4965 177.0208 -127.8782 51.639 112.9709 -67.5118 -132.1013 47.8011 -7.4847 172.4177 109.4745 -70.6231 95.8392 -85.4275 -141.6193 37.114 -26.0968 152.6365 179.2736 -0.2828 0.5245 -179.0319 -179.2663 0.6146 -0.5225 179.3585 0.059 179.5872 179.6145 -0.8573 -0.0629 -179.5401 -179.9441 0.5786 119.852 0.7131 -118.0536 -60.3832 -179.5222 61.7111 175.4573 -0.6497 -4.0688 179.8242 -175.4562 0.6516 4.0188 -179.8734 -70.2781 49.1065 169.7067 178.4031 -62.2123 58.3879 50.5926 169.9772 -69.4225 -70.3299 49.0533 169.585 178.3999 -62.2169 58.3148 50.7748 170.158 -69.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14623 LenP2D= 45472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00246 0.00311 0.00454 0.00530 0.00602 0.00657 0.00702 0.00785 0.00825 0.01046 0.01243 0.01440 0.01531 0.01802 0.01949 0.01975 0.02049 0.02069 0.02100 0.02113 0.02127 0.02144 0.02159 0.02258 0.03875 0.04185 0.04386 0.04704 0.05113 0.05157 0.05436 0.05526 0.05572 0.05649 0.05693 0.05841 0.05875 0.06032 0.06416 0.06598 0.07374 0.08518 0.09446 0.11602 0.11666 0.12881 0.13737 0.13770 0.14954 0.15787 0.15951 0.15978 0.15990 0.15997 0.16000 0.16000 0.16001 0.16003 0.16008 0.16014 0.16030 0.16057 0.16151 0.16352 0.17083 0.18449 0.20792 0.21796 0.22030 0.22136 0.22887 0.22999 0.23810 0.24237 0.24671 0.24784 0.25000 0.25068 0.25388 0.25744 0.26425 0.26969 0.27332 0.28154 0.29505 0.31023 0.31156 0.31388 0.31723 0.32241 0.32825 0.33057 0.33095 0.33214 0.33289 0.33437 0.33562 0.33598 0.33673 0.33817 0.33821 0.34033 0.34073 0.34246 0.34429 0.34551 0.35264 0.35279 0.35771 0.36420 0.38198 0.40687 0.41360 0.41448 0.42748 0.43963 0.44334 0.44394 0.45528 0.45766 0.45939 0.46216 0.49377 0.51461 0.54904 0.83578 0.97181 1.01586 RFO step: Lambda=-1.84376666D-08. 1 2 3 0.00137936 0.00000249 0.00000000 0.00000239 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.62627 2.83474 2.60534 2.83228 2.36072 2.36231 2.40459 2.77293 2.60636 1.93029 2.64248 1.91878 1.91876 2.97726 2.92457 2.96448 2.86940 2.08283 2.08347 2.68194 2.68320 2.66179 2.07316 2.66219 2.07377 2.87881 2.69308 2.07391 2.69276 2.07394 2.89100 2.08124 2.08566 2.89219 2.08124 2.08584 2.08551 2.08289 2.08797 2.08354 2.08483 2.08972 2.08359 2.08509 2.09001 2.03734 2.02870 2.12194 2.03848 2.12051 2.10841 2.10850 2.06459 1.96564 1.92135 1.88663 1.88655 1.96007 1.83950 1.97856 1.86389 1.84961 1.94224 1.94180 1.88206 2.11460 2.11842 2.05016 2.16199 1.95908 2.16190 2.17765 1.95094 2.15311 2.12378 2.07906 2.08019 2.12327 2.08042 2.07940 2.12549 2.13788 2.01961 2.10232 2.09372 2.08708 2.10244 2.09354 2.08712 2.10923 2.10958 2.06435 1.92779 1.80458 1.88482 1.96445 1.95009 1.92529 1.92928 1.80211 1.88849 1.96092 1.95143 1.92482 1.97626 1.90494 1.90082 1.90670 1.89645 1.87606 1.93486 1.93859 1.91069 1.89974 1.88833 1.89040 1.93395 1.93543 1.91220 1.90007 1.88960 1.89150 0.02345 -3.13973 1.49219 -2.68543 -0.64505 -0.02019 -3.10488 1.48552 -2.69693 -0.65671 -1.21592 2.96062 0.95982 1.99681 -0.10984 -2.11063 0.03097 -3.08957 3.09809 -0.02245 0.02680 -3.10682 3.10492 -0.02870 -0.98576 -3.13098 1.14890 1.14072 -1.00450 -3.00780 -3.12065 1.01731 -0.98599 0.03327 -3.12991 -2.12028 0.99973 2.06380 -1.09937 -2.48131 0.71624 -0.30225 2.89530 1.74777 -1.33786 1.58150 -1.56527 -2.60032 0.53609 -0.50107 2.63534 -3.13822 0.02202 0.00835 -3.11459 3.13773 -0.01868 -0.00886 3.11791 -0.00106 -3.13047 3.12188 -0.00753 0.00207 3.13008 -3.12471 0.00330 2.88517 0.75727 -1.28614 -0.27764 -2.40553 1.83424 -3.13973 -0.00591 -0.01028 3.12355 3.13923 0.00541 0.01117 -3.12265 -1.13606 0.97843 3.06522 3.13997 -1.02872 1.05807 0.96246 3.07695 -1.11944 -1.14680 0.96536 3.05251 3.13348 -1.03754 1.04961 0.95828 3.07044 -1.12559 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00016 -0.00006 -0.00009 -0.00013 -0.00002 -0.00005 -0.00012 -0.00009 -0.00017 -0.00014 -0.00018 -0.00015 -0.00036 -0.00036 -0.00038 -0.00038 -0.00037 -0.00036 -0.00025 -0.00029 -0.00034 -0.00038 -0.00036 -0.00041 -0.00001 0.00003 0.00004 0.00008 0.00002 0.00007 -0.00003 0.00003 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 0.00002 -0.00005 -0.00004 0.00034 0.00046 0.00040 0.00025 0.00037 0.00031 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00001 0.00006 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00012 0.00001 0.00008 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00006 0.00002 -0.00003 0.00004 0.00003 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00007 -0.00010 0.00017 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00022 -0.00001 -0.00010 -0.00012 0.00010 -0.00010 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00013 0.00011 0.00001 -0.00003 -0.00005 -0.00004 -0.00001 -0.00013 -0.00014 -0.00014 -0.00013 -0.00018 -0.00019 0.00028 0.00023 0.00022 0.00006 0.00015 -0.00037 -0.00028 -0.00021 -0.00018 0.00013 0.00016 -0.00054 -0.00046 -0.00047 -0.00050 -0.00043 -0.00044 -0.00046 -0.00038 -0.00040 0.00023 0.00022 0.00018 0.00016 0.00018 0.00017 -0.00008 -0.00005 -0.00010 -0.00007 -0.00007 -0.00004 -0.00053 -0.00056 -0.00059 -0.00063 -0.00059 -0.00062 0.00001 0.00002 0.00004 0.00005 0.00001 0.00004 -0.00002 0.00001 -0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00487 0.00489 0.00507 0.00478 0.00480 0.00498 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00005 -0.00003 -0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00000 2.62633 2.83476 2.60532 2.83233 2.36072 2.36233 2.40459 2.77290 2.60637 1.93028 2.64247 1.91878 1.91876 2.97730 2.92458 2.96445 2.86937 2.08284 2.08347 2.68194 2.68320 2.66177 2.07316 2.66219 2.07377 2.87885 2.69309 2.07391 2.69276 2.07394 2.89100 2.08124 2.08566 2.89218 2.08124 2.08584 2.08549 2.08293 2.08791 2.08353 2.08483 2.08973 2.08359 2.08509 2.09001 2.03731 2.02868 2.12182 2.03849 2.12059 2.10841 2.10850 2.06460 1.96567 1.92135 1.88656 1.88657 1.96004 1.83954 1.97859 1.86386 1.84963 1.94218 1.94183 1.88207 2.11465 2.11836 2.05017 2.16195 1.95909 2.16193 2.17768 1.95092 2.15311 2.12377 2.07907 2.08020 2.12327 2.08040 2.07942 2.12543 2.13778 2.01977 2.10233 2.09373 2.08707 2.10243 2.09355 2.08713 2.10922 2.10958 2.06436 1.92784 1.80455 1.88485 1.96441 1.95010 1.92528 1.92931 1.80210 1.88848 1.96091 1.95143 1.92482 1.97648 1.90493 1.90073 1.90657 1.89655 1.87596 1.93485 1.93858 1.91067 1.89976 1.88834 1.89040 1.93396 1.93544 1.91215 1.90010 1.88961 1.89150 0.02357 -3.13962 1.49220 -2.68545 -0.64509 -0.02023 -3.10489 1.48539 -2.69706 -0.65685 -1.21605 2.96044 0.95964 1.99709 -0.10960 -2.11041 0.03103 -3.08942 3.09771 -0.02274 0.02659 -3.10700 3.10505 -0.02854 -0.98630 -3.13145 1.14843 1.14021 -1.00493 -3.00824 -3.12111 1.01693 -0.98638 0.03350 -3.12969 -2.12010 0.99989 2.06399 -1.09920 -2.48139 0.71619 -0.30235 2.89523 1.74770 -1.33790 1.58098 -1.56583 -2.60092 0.53547 -0.50166 2.63472 -3.13821 0.02204 0.00839 -3.11454 3.13774 -0.01864 -0.00888 3.11793 -0.00110 -3.13049 3.12182 -0.00757 0.00207 3.13008 -3.12474 0.00327 2.89004 0.76216 -1.28107 -0.27286 -2.40074 1.83922 -3.13968 -0.00589 -0.01025 3.12355 3.13920 0.00541 0.01114 -3.12265 -1.13611 0.97840 3.06517 3.13995 -1.02872 1.05805 0.96248 3.07699 -1.11943 -1.14682 0.96539 3.05250 3.13346 -1.03751 1.04960 0.95827 3.07048 -1.12559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.009324 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.478577e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 19 12 20 11 12 15 8 15 26 18 44 45 9 11 12 10 24 25 13 14 16 27 17 28 21 18 29 18 30 22 31 32 23 33 34 35 36 37 38 39 40 41 42 43 1.3898 1.5001 1.3787 1.4988 1.2492 1.2501 1.2725 1.4674 1.3792 1.0215 1.3983 1.0154 1.0154 1.5755 1.5476 1.5687 1.5184 1.1022 1.1025 1.4192 1.4199 1.4086 1.0971 1.4088 1.0974 1.5234 1.4251 1.0975 1.4249 1.0975 1.5299 1.1013 1.1037 1.5305 1.1013 1.1038 1.1036 1.1022 1.1049 1.1026 1.1032 1.1058 1.1026 1.1034 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 8 15 18 18 44 6 6 6 9 9 11 8 8 8 10 10 24 9 9 13 1 1 3 2 2 4 10 10 16 10 10 17 5 5 6 13 13 18 14 14 18 7 7 16 1 1 1 22 22 31 2 2 2 23 23 33 15 15 15 35 35 36 19 19 19 38 38 39 20 20 20 41 41 42 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 15 26 26 44 45 45 9 11 12 11 12 12 10 24 25 24 25 25 13 14 14 3 8 8 4 8 8 16 27 27 17 28 28 6 21 21 18 29 29 18 30 30 16 17 17 22 31 32 31 32 32 23 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.7311 116.2359 121.5781 116.7964 121.4962 120.8028 120.8083 118.2922 112.6227 110.085 108.0958 108.0913 112.3036 105.3957 113.3632 106.7931 105.9749 111.2819 111.2571 107.8339 121.1577 121.3764 117.4653 123.8728 112.2472 123.8676 124.7704 111.7806 123.3643 121.6837 119.1215 119.1863 121.6545 119.1994 119.1408 121.7818 122.4918 115.7149 120.4543 119.9612 119.5809 120.4611 119.951 119.5834 120.8498 120.8701 118.2786 110.4545 103.3947 107.9924 112.5549 111.7318 110.3112 110.5398 103.2535 108.2026 112.3527 111.8086 110.2839 113.2315 109.1453 108.9091 109.2457 108.6588 107.4906 110.8591 111.073 109.4743 108.8469 108.1934 108.3122 110.8073 110.8918 109.5611 108.8657 108.2661 108.3752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 20 20 12 12 12 15 15 15 26 26 26 8 8 26 26 44 44 45 45 6 6 6 11 11 11 12 12 12 6 6 9 9 12 12 6 6 9 9 11 11 8 8 24 24 25 25 9 9 14 14 9 9 13 13 10 10 27 27 10 10 28 28 5 5 5 6 6 6 13 13 29 29 14 14 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 11 19 19 19 12 12 20 20 20 8 8 8 8 8 8 15 15 15 15 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 8 22 31 32 4 8 23 33 34 9 11 12 9 11 12 5 21 5 21 16 17 16 17 10 24 25 10 24 25 10 24 25 1 3 1 3 1 3 2 4 2 4 2 4 13 14 13 14 13 14 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 35 36 37 35 36 37 7 17 7 17 7 16 7 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 1.3434 -179.8932 85.4961 -153.8636 -36.9585 -1.1568 -177.8967 85.1138 -154.5224 -37.6265 -69.6669 169.6309 54.9939 114.409 -6.2933 -120.9302 1.7745 -177.0194 177.5074 -1.2865 1.5358 -178.0075 177.8989 -1.6444 -56.4801 -179.3921 65.8273 65.3583 -57.5538 -172.3344 -178.8003 58.2876 -56.493 1.906 -179.3306 -121.4831 57.2803 118.2472 -62.9893 -142.1686 41.0377 -17.3177 165.8886 100.1399 -76.6538 90.6135 -89.6831 -148.9875 30.7158 -28.7093 150.994 -179.8068 1.2616 0.4787 -178.453 179.7785 -1.0705 -0.5076 178.6434 -0.0607 -179.3624 178.8703 -0.4315 0.1186 179.3405 -179.0328 0.1891 165.3079 43.3885 -73.6904 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1815999999998 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20.2289 -68.0581 -80.5670 -3.1789 0.4987 1.6570 -11.3038 -4462.0800 -2533.8169 -1681.3552 104.4060 -105.1748 353.6567 173.3541 35.2126 118.5474 -1242.5116 -1136.3809 -780.6908 45.1822 66.2806 140.2734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:22,23,21,19,20,13,14,16,17,9,15,10,18,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:45OOO1O1O1NNCCC3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s3s8;s2s4s8;s10;s10;s5s6;s13;s14;s7s16s17;s1;s2;s15;s19;s20;s9;s9;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509884 0.000000 2.329663 3.371682 0.000000 3.752422 2.330071 3.701929 0.000000 4.821817 3.437606 5.263888 3.226681 0.000000 2.579716 3.582872 3.658399 2.862455 2.317343 0.000000 6.380564 8.490673 6.991540 9.019854 7.648348 6.464632 0.000000 2.440323 2.442688 2.471948 2.486086 2.823073 1.467371 6.576947 0.000000 3.532510 2.715424 3.018091 3.783220 3.160188 2.532571 5.793129 1.575496 0.000000 3.660275 4.224346 3.610943 5.040568 4.028409 3.035026 4.274710 2.585565 1.518423 0.000000 1.389763 3.277789 1.249240 3.116177 4.326122 2.471443 6.546888 1.547616 2.528166 3.076259 0.000000 3.461927 1.378687 3.002570 1.250081 2.852215 2.458472 8.109396 1.568733 2.611337 3.972951 2.478936 0.000000 4.453962 5.181407 4.908020 5.767144 3.978917 3.318058 3.740075 3.447385 2.559249 1.419223 4.169070 4.817895 0.000000 3.763484 5.027630 3.478886 5.883757 5.380502 4.052089 3.740364 3.442480 2.562569 1.419889 3.290458 4.831413 2.426745 0.000000 3.937302 3.927694 4.895791 3.200787 1.272455 1.379226 7.068206 2.484964 3.181771 3.754262 3.775916 2.959658 3.647891 5.001758 0.000000 5.188136 6.541427 5.831613 7.053195 5.269337 4.447488 2.455620 4.689830 3.861490 2.469446 5.145020 6.143218 1.408560 2.814593 4.809853 0.000000 4.603594 6.419444 4.682192 7.149571 6.402426 5.023176 2.455722 4.686122 3.863812 2.469862 4.456686 6.153911 2.814430 1.408772 5.910945 2.446543 0.000000 5.267509 7.093924 5.755831 7.682973 6.375536 5.206487 1.398338 5.221862 4.394791 2.876373 5.282891 6.737088 2.459645 2.459769 5.848278 1.425115 1.424950 0.000000 1.500078 5.645020 2.777435 4.894718 6.316775 4.073501 6.809374 3.835328 4.783966 4.749475 2.461125 4.705996 5.604340 4.440344 5.418857 6.111979 5.056128 5.877625 0.000000 5.715990 1.498780 4.493662 2.772501 4.329164 4.826881 9.982554 3.837386 4.199532 5.713195 4.543819 2.444189 6.630082 6.492671 4.980116 8.006772 7.892590 8.585359 6.744252 0.000000 4.669591 5.407770 6.104028 4.313013 2.454076 2.458929 7.408286 3.842119 4.571249 4.831491 4.896319 4.348784 4.389757 6.006758 1.523401 5.258225 6.677907 6.367027 6.034199 6.361624 0.000000 2.488906 5.934713 3.349132 4.828788 6.910103 4.816619 8.337825 4.551097 5.741146 6.005132 3.223436 4.968769 6.908840 5.808910 6.067590 7.540960 6.538975 7.385122 1.529854 6.756408 6.648312 0.000000 5.901698 2.489651 4.389374 3.318844 5.626040 5.652717 10.662818 4.537164 5.051028 6.490745 4.757378 3.206042 7.585197 7.009455 6.067794 8.900158 8.410926 9.287670 6.635609 1.530483 7.415302 6.392603 0.000000 3.933389 2.457757 2.695405 4.029961 3.998941 3.442366 6.279726 2.168042 1.102187 2.176075 2.692637 2.793999 3.421257 2.728964 4.154453 4.606552 4.114539 4.905356 4.980154 3.858317 5.596615 5.839476 4.518904 0.000000 4.409317 2.686357 3.997500 3.889664 2.514349 2.784303 6.276941 2.157280 1.102524 2.176021 3.456250 2.766507 2.716109 3.430155 2.925076 4.104302 4.612091 4.903052 5.756851 4.031557 4.336987 6.639064 5.158303 1.781769 0.000000 2.062669 4.415820 3.770138 3.422233 3.237788 1.021467 6.263725 2.132609 3.234628 3.395797 2.521468 3.207075 3.614024 4.164299 2.101839 4.497508 4.953744 5.113103 3.456229 5.642842 2.622403 4.257110 6.302778 4.099471 3.671840 0.000000 4.877485 5.062885 5.419042 5.547935 3.225038 3.145157 4.619424 3.516178 2.760008 2.175594 4.566720 4.682547 1.097069 3.423647 3.047189 2.166731 3.911320 3.447639 6.180857 6.419674 3.719668 7.365288 7.538318 3.740667 2.504522 3.611425 0.000000 3.693087 4.778926 2.819875 5.762151 5.816908 4.421350 4.619526 3.507345 2.766687 2.177307 3.023335 4.707473 3.424390 1.097391 5.495362 3.911839 2.166691 3.447704 4.158889 6.164740 6.622248 5.406864 6.467370 2.529286 3.758027 4.546927 4.335023 0.000000 6.020837 7.336972 6.845220 7.740558 5.615727 5.038991 2.695213 5.498089 4.734034 3.458347 6.073542 6.899707 2.175430 3.911959 5.164888 1.097463 3.443925 2.186214 6.973851 8.766635 5.353890 8.384251 9.754186 5.551847 4.800348 5.068420 2.491655 5.009146 0.000000 5.105445 7.142522 5.034296 7.896592 7.421764 5.924644 2.695503 5.492619 4.737347 3.458841 5.012418 6.916753 3.911809 2.175528 6.906158 3.443981 1.097483 2.186109 5.258099 8.580238 7.670558 6.722103 8.947934 4.814792 5.560737 5.776722 5.008624 2.491096 4.355682 0.000000 2.056366 6.512764 3.762580 5.654445 6.714279 4.400539 6.462367 4.466756 5.350582 5.058827 3.277536 5.495264 5.688263 4.713257 5.682186 5.981560 5.054624 5.695535 1.101344 7.672708 6.055052 2.201354 7.663285 5.693436 6.290836 3.596558 6.287668 4.625226 6.745077 5.224092 0.000000 2.119236 5.696721 2.454535 5.378006 6.754696 4.597332 6.527474 4.068532 4.717142 4.593106 2.577210 4.984671 5.604183 3.998638 5.976005 6.050965 4.589872 5.616044 1.103684 6.827734 6.750089 2.192928 6.636737 4.716632 5.776258 4.127832 6.318488 3.516448 7.003260 4.622939 1.809682 0.000000 6.535078 2.053331 5.176147 3.766604 4.680888 5.486615 10.198343 4.472174 4.473527 5.960825 5.288523 3.262704 6.830920 6.761504 5.518024 8.203239 8.145291 8.808334 7.594990 1.101343 6.929797 7.720133 2.199413 4.038272 4.136571 6.377519 6.583623 6.455903 8.936174 8.841118 8.512477 7.588105 0.000000 5.938466 2.120901 5.106065 2.469388 4.021279 4.777093 10.428098 4.085556 4.672903 6.174936 4.934216 2.567538 6.932997 7.090823 4.707980 8.329863 8.462858 9.034506 7.042385 1.103780 5.945762 6.963881 2.194515 4.564211 4.383694 5.590885 6.581194 6.875738 9.001425 9.219619 7.908146 7.288028 1.809459 0.000000 4.299019 5.974816 6.062520 4.793872 3.356715 2.586069 6.909043 4.051560 4.833073 4.825759 4.816153 4.819080 4.343792 5.825649 2.205676 4.991622 6.332846 5.975758 5.530227 7.037206 1.103604 6.224286 7.960345 5.872568 4.817362 2.317984 3.878952 6.476738 5.073116 7.265211 5.373477 6.299469 7.671035 6.703897 0.000000 5.593088 5.983130 6.917168 5.170458 2.684893 3.273090 7.419535 4.561387 4.988495 5.131455 5.737411 5.089466 4.428349 6.382489 2.153373 5.200278 6.952615 6.452180 6.975138 6.925147 1.102217 7.684986 8.109119 6.045801 4.572057 3.535043 3.579524 7.109280 5.097799 7.994078 6.955208 7.625865 7.355367 6.505119 1.798535 0.000000 5.130839 5.661421 6.564191 4.215504 2.862454 3.076220 8.479065 4.378779 5.313400 5.763659 5.381631 4.551739 5.443090 6.924532 2.152327 6.352133 7.669271 7.430715 6.436069 6.401222 1.104904 6.813362 7.406124 6.262707 5.056293 3.213370 4.767021 7.445711 6.456993 8.635843 6.498998 7.244117 7.038099 5.818825 1.794154 1.779814 0.000000 2.793446 5.307213 2.882733 4.350380 6.785197 4.894029 8.794912 4.355710 5.533429 6.031747 3.041146 4.492716 7.078402 5.881335 6.115426 7.856223 6.787926 7.740499 2.181124 5.983109 6.890836 1.102560 5.455382 5.466080 6.404586 4.548409 7.499345 5.339270 8.756940 6.988455 3.112931 2.517793 6.949690 6.254933 6.633358 7.925971 7.014468 0.000000 2.725018 6.125934 4.028196 4.627122 6.701732 4.673930 8.760334 4.691803 6.053399 6.378054 3.622659 5.001455 7.132241 6.383979 5.789819 7.800257 7.116318 7.804523 2.184336 6.876950 6.178132 1.103245 6.611831 6.298979 6.838819 4.043685 7.454022 6.121050 8.549812 7.412501 2.555694 3.109743 7.896488 6.908568 5.736388 7.252170 6.202667 1.794068 0.000000 3.442991 6.944390 4.156747 5.902881 8.002283 5.870739 8.799541 5.597744 6.699878 6.850954 4.198716 6.040376 7.759065 6.481448 7.135116 8.269062 7.073120 7.963637 2.165950 7.729746 7.655186 1.105835 7.241183 6.738272 7.643926 5.255780 8.292956 6.020245 9.116089 7.102513 2.543217 2.555127 8.683314 7.975831 7.155104 8.685593 7.820835 1.788818 1.790714 0.000000 5.327774 2.799039 4.045058 2.839846 5.646568 5.349699 10.622174 4.343025 5.166573 6.540523 4.350965 3.028999 7.634792 7.012343 5.879679 8.914561 8.383239 9.267603 5.956890 2.181047 7.124329 5.531611 1.102589 4.755941 5.409510 5.862044 7.622473 6.466800 9.773474 8.897159 6.982215 6.065239 3.111223 2.517380 7.574396 7.929919 7.042544 4.580402 5.682251 6.364795 0.000000 5.919676 2.717948 4.058434 3.985141 6.113552 5.946721 10.343094 4.657590 4.942007 6.289610 4.682408 3.596388 7.498982 6.622017 6.514394 8.750091 8.005129 8.994527 6.529451 2.182712 7.932825 6.388093 1.103381 4.206140 5.179973 6.565580 7.588849 5.956745 9.670599 8.443740 7.589981 6.348110 2.553697 3.109319 8.403666 8.614746 8.052401 5.420918 6.785309 7.161020 1.794412 0.000000 6.957384 3.443575 5.470827 4.137702 6.401587 6.636599 11.739031 5.589657 6.082680 7.544759 5.848722 4.184965 8.605651 8.087361 6.936067 9.940109 9.491375 10.359684 7.657797 2.167730 8.236857 7.300920 1.105986 5.544915 6.093982 7.302945 8.500427 7.537634 10.770769 10.024194 8.690261 7.674088 2.539134 2.560552 8.844683 8.900689 8.133978 6.327564 7.471729 8.108970 1.789786 1.791658 0.000000 7.036044 9.083770 7.803181 9.542501 7.888814 6.869316 1.015373 7.144788 6.372437 4.873158 7.255838 8.667395 4.072041 4.562361 7.312794 2.672421 3.377592 2.107246 7.545758 10.569001 7.489697 9.063044 11.344515 6.957605 6.727886 6.669925 4.778227 5.512767 2.479518 3.707318 7.132876 7.361851 10.764235 10.946491 6.981823 7.371452 8.571354 9.560267 9.398189 9.551685 11.312150 11.085012 12.410449 0.000000 6.741023 9.021865 7.231011 9.594165 8.465511 7.147277 1.015363 7.143655 6.373706 4.873555 6.924466 8.673348 4.562231 4.072626 7.867590 3.377571 2.672819 2.107293 6.967932 10.507924 8.257346 8.491514 11.075709 6.734435 6.958476 6.897380 5.512672 4.778479 3.707010 2.480169 6.603473 6.567483 10.732967 11.019331 7.719049 8.338133 9.308276 8.959329 9.004372 8.842049 11.019406 10.676571 12.157887 1.743342 0.000000 0.3262813 0.1745916 0.1551403 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= 262 263 263 263 264 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14558 LenP2D= 45058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 262 262 262 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1106.58540515591 -1106.46000997976 0.125395176142 -1106.93447005038 -0.474460070617 -1107.01650473021 -0.082034679826 -1107.13802415848 -0.121519428277 -1107.14506526154 -0.007041103059 -1107.14590016447 -0.000834902927 -1107.14610127226 -0.000201107789 -1107.14612009491 -0.000018822655 -1107.14607514252 0.000044952395 -1107.14607340730 0.000001735222 -1107.14607586592 -0.000002458622 -1107.14607586567 0.000000000250 -1107.14607591530 -0.000000049632 -1107.14607591971 -0.000000004406 -1107.14607591991 -0.000000000202 -1107.14607591995 -0.000000000041 -1107.14607591997 -0.000000000021 -1107.14607592 18 1.103043787023e+03 -6.736346478534e+03 2.452158870427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.35945788e-01 8.87213737e-01 3.07301883e-02 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 8 8 8 8 8 7 7 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 0.002197914 -0.005743820 0.018248889 0.007765108 -0.009886777 -0.009576533 -0.010301468 0.014295539 -0.065379444 -0.036817080 0.040602311 0.043224537 -0.023972189 -0.064896451 -0.023611671 0.005315318 -0.001381607 0.004690521 -0.008593731 -0.004367592 -0.004494975 -0.006420099 -0.000218871 0.004320384 -0.010564515 -0.019455632 -0.012654585 -0.009153158 -0.000960970 0.000139603 0.002309144 -0.022389627 0.054320378 0.037056612 -0.029748117 -0.031860869 -0.003672291 -0.005138162 0.005196452 -0.002759966 0.004839270 -0.005183338 0.015016075 0.068532869 0.009770386 0.003515098 0.000149243 -0.000125271 0.003890559 -0.000078695 0.000375208 0.018557900 0.003335037 0.003511253 0.009764994 0.001012843 0.005729785 -0.001326482 -0.010645159 -0.001772935 0.003750464 -0.005536430 0.017483644 -0.009806581 0.006806915 -0.004189885 -0.004096808 0.010592470 -0.003227705 0.003020966 0.004654932 0.007177449 0.004881529 0.012313719 -0.001402894 0.000454363 -0.002842716 -0.001139303 -0.000905599 -0.001035310 -0.000239562 -0.001158714 0.000044958 -0.002025348 0.004636549 -0.004171174 0.004059755 0.004986862 0.003693781 -0.004199440 0.000700782 0.006152868 -0.005071842 0.000353559 0.002218121 0.000315662 -0.007396923 0.002476447 0.001175134 -0.002432713 -0.000052715 -0.000918412 0.003880338 0.003105425 -0.001671010 -0.000754414 -0.000266307 -0.002685125 -0.002585831 0.004313803 -0.000025505 0.000873869 -0.001042335 -0.002019652 0.000403500 -0.000610341 0.004691191 0.003554467 0.004738063 -0.000309743 -0.000268722 0.000404483 0.002462037 0.002362179 -0.002531530 -0.003307646 -0.005608100 -0.002387119 -0.001100423 0.004369753 -0.007367545 0.008864404 0.004977481 0.008471903 -0.007563554 0.068532869 0.015048523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.17151149383 -1107.17153525425 -0.000023760412 -1107.17156996177 -0.000034707527 -1107.17156706889 0.000002892880 -1107.17157090931 -0.000003840418 -1107.17157082894 0.000000080376 -1107.17157093645 -0.000000107510 -1107.17157094065 -0.000000004204 -1107.17157094097 -0.000000000316 -1107.17157094104 -0.000000000075 -1107.17157094106 -0.000000000022 -1107.17157094 11 1.101891110531e+03 -6.684782112441e+03 2.427167906872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821308 -18.801185 -18.771527 -18.754155 -18.724959 -14.022136 -14.004408 -10.042929 -10.027231 -9.995987 -9.979216 -9.967499 -9.950367 -9.945177 -9.900194 -9.896895 -9.894175 -9.893545 -9.893501 -9.893408 -9.893042 -9.892773 -9.887300 -1.022579 -1.004741 -0.944599 -0.940188 -0.926165 -0.847904 -0.835613 -0.758019 -0.730365 -0.708196 -0.691349 -0.671191 -0.665146 -0.650057 -0.612513 -0.595183 -0.576707 -0.549589 -0.539879 -0.520051 -0.516194 -0.496800 -0.486821 -0.468535 -0.468105 -0.458485 -0.430980 -0.425968 -0.419070 -0.409222 -0.408222 -0.400701 -0.398448 -0.389091 -0.387952 -0.382753 -0.377265 -0.369101 -0.364486 -0.358883 -0.353733 -0.348667 -0.345994 -0.338734 -0.335356 -0.331917 -0.328305 -0.321840 -0.315973 -0.309700 -0.304447 -0.299252 -0.289127 -0.283692 -0.269653 -0.259104 -0.250937 -0.240588 -0.224498 -0.218103 -0.212285 -0.196393 -0.165242 -0.064949 -0.037284 -0.026306 -0.015073 -0.011241 0.036358 0.057662 0.059621 0.075332 0.088932 0.092342 0.095987 0.104011 0.107183 0.109523 0.112252 0.114935 0.126667 0.131184 0.140613 0.142894 0.148757 0.158079 0.159166 0.160228 0.163045 0.164454 0.169017 0.173431 0.175686 0.176168 0.182571 0.187103 0.189246 0.191671 0.198800 0.201454 0.206402 0.219067 0.224932 0.232825 0.236553 0.243036 0.249492 0.259556 0.261430 0.265901 0.268909 0.274758 0.275878 0.281940 0.284741 0.291892 0.295638 0.302925 0.306065 0.311722 0.312068 0.315576 0.326917 0.339830 0.346414 0.353636 0.354189 0.363115 0.368896 0.374272 0.380000 0.389177 0.390809 0.398936 0.404833 0.413407 0.421894 0.427372 0.431380 0.433281 0.445369 0.449626 0.452006 0.467830 0.469843 0.477116 0.477391 0.498534 0.504451 0.512584 0.526070 0.537227 0.546164 0.554000 0.562324 0.578424 0.586735 0.600504 0.621162 0.636865 0.642367 0.653043 0.664543 0.675908 0.682672 0.702228 0.727917 0.742235 0.758250 0.766354 0.777208 0.779464 0.801186 0.809937 0.820702 0.831562 0.839819 0.853629 0.857767 0.871082 0.877746 0.886929 0.892229 0.904011 0.913209 0.928486 0.932610 0.952775 0.959550 0.981298 0.986588 0.993520 1.002871 1.023653 1.036952 1.053943 1.063797 1.067456 1.075555 1.080076 1.083039 1.088070 1.093156 1.101911 1.113502 1.127904 1.136417 1.148876 1.161894 1.202004 1.209011 1.222483 1.231284 1.249276 1.272525 1.300596 1.326865 1.375809 1.389316 1.420805 1.462400 1.512705 1.555195 1.698536 1.749580 1.758367 1.785232 1.833263 22.320961 22.394326 22.442286 22.481837 22.497447 22.543386 22.561865 22.590264 22.610386 22.618263 22.620557 22.641211 22.675779 22.716458 22.725738 22.805802 31.496171 31.542760 41.509632 41.524049 41.574882 41.581596 41.594598 29.115407 29.115111 29.116447 29.116578 29.117380 22.043898 22.047219 15.955313 15.956257 15.958217 15.957498 15.959570 15.959477 15.957962 15.956744 15.955068 15.955030 15.955006 15.953432 15.956243 15.955053 15.955064 15.956793 2.466138 2.495232 2.778736 2.460970 2.811773 2.121889 1.849213 1.551594 1.648677 1.531521 1.551491 1.570654 1.589901 1.592519 1.600124 1.652485 1.590158 1.370159 1.566365 1.590287 1.756363 1.481675 1.677459 1.364290 1.260072 1.396177 1.480059 1.454619 1.711874 1.613722 1.450870 1.423570 1.748013 1.466263 1.632981 1.356422 1.356515 1.466979 1.210608 1.320226 1.355413 1.377382 1.353384 1.382708 1.862638 1.325805 1.424193 1.339482 1.478712 1.443438 1.845315 1.616975 1.681965 1.595739 2.298447 1.327857 2.334702 2.442271 2.372572 1.569517 1.656087 2.362266 1.505275 2.339988 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0.79518 0.23641 0.77179 0.80703 0.89572 0.10440 0.08650 0.05750 1.17431 0.81414 0.74266 0.53969 0.91828 0.85187 0.86405 0.14982 0.19731 0.17838 1.17431 0.81414 0.74230 0.54178 0.91930 0.84989 0.86510 0.14973 0.20810 0.16721 1.17444 0.81412 0.76819 0.32081 0.82468 0.85144 0.87769 -0.07159 0.00689 -0.05580 1.17446 0.81415 0.75247 0.60955 0.91377 0.68690 0.96743 0.12924 0.03798 0.16967 1.17445 0.81417 0.75228 0.60653 0.65558 0.94059 0.97572 0.05613 0.12977 0.14936 1.17419 0.81431 0.72569 0.71996 0.92371 0.94046 0.87502 0.21529 0.23408 0.16591 1.17422 0.81440 0.72784 0.67625 0.89374 0.89008 0.93703 0.16106 0.15729 0.22539 1.17422 0.81440 0.72779 0.67618 0.91571 0.88610 0.91789 0.19630 0.15529 0.20184 0.50926 0.23033 0.50735 0.22178 0.48353 0.16772 0.51628 0.24589 0.51553 0.24044 0.51566 0.27103 0.51578 0.27074 0.51565 0.25832 0.51008 0.25170 0.51593 0.25910 0.51000 0.25065 0.51004 0.27087 0.50483 0.24555 0.50325 0.24053 0.50794 0.23786 0.50819 0.26009 0.50655 0.27469 0.50849 0.24125 0.50818 0.25922 0.50711 0.27794 0.49610 0.20141 0.49620 0.20186 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 O O O O O N N 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 -0.295671 -0.243129 -0.224819 -0.230439 -0.278378 -0.423608 -0.698937 0.144087 -0.645994 0.532786 0.202612 0.250338 -0.397194 -0.402393 0.256764 -0.430511 -0.431880 0.489118 -0.255628 -0.254584 -0.788611 -0.657306 -0.665737 0.260401 0.270872 0.348755 0.237831 0.244033 0.213311 0.213480 0.226034 0.238225 0.224975 0.239347 0.219090 0.249620 0.256220 0.254192 0.231728 0.218766 0.250265 0.232599 0.214948 0.302480 0.301943 0.00000 1.83169589e+00 1.18200571e+00 8.74819403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6557 3.0044 0.2224 5.5454 -105.2029 -130.5314 -132.2983 -0.4222 8.7681 0.7280 17.4747 -7.8538 -9.6208 -0.4222 8.7681 0.7280 96.2102 93.4249 33.1110 14.6361 -35.0469 -62.1618 1.9133 5.0407 5.7560 -29.2986 -4220.5122 -2447.3431 -1748.3481 189.4886 114.1593 370.0024 152.0993 89.3704 120.0295 -1380.0538 -1247.0106 -785.6815 -5.7895 115.2775 141.7669 0 -1107.1715709 6.619E-9 8.508E-6 12.9919797,-5.8391401,-7.1528396,-0.3139228,6.5188707,0.5412411 C01 [X(C16H22N2O5)] 1.8316959 1.1820057 0.0874819 @ 0.000017830 0.000008828 0.000014481 0.000023827 0.000002719 0.000007003 0.000005240 0.000007500 0.000009572 -0.000002011 0.000003299 0.000012307 -0.000017645 0.000011630 0.000000512 -0.000002926 0.000002966 -0.000009539 -0.000003010 -0.000005384 -0.000008632 -0.000010853 0.000001452 0.000017337 0.000003528 -0.000009077 0.000000416 -0.000005422 -0.000002331 0.000002391 -0.000012399 -0.000008204 -0.000014752 0.000009083 -0.000008451 -0.000003179 0.000010132 0.000000592 -0.000005267 0.000000042 -0.000000480 -0.000007547 0.000042254 -0.000035021 -0.000026515 -0.000013662 -0.000000579 -0.000004432 -0.000003624 0.000001575 -0.000001118 0.000002581 0.000004573 -0.000008235 -0.000011304 0.000000082 0.000000090 -0.000017307 0.000007189 -0.000001534 -0.000011508 0.000008223 0.000006994 -0.000000722 0.000003576 0.000005796 0.000001898 0.000006445 0.000006460 -0.000001748 0.000008833 -0.000006477 0.000004066 -0.000003610 -0.000004842 -0.000009343 -0.000001136 -0.000001522 0.000000081 -0.000003428 -0.000006407 -0.000002664 0.000002120 0.000000191 0.000000202 -0.000000835 -0.000006804 -0.000001936 0.000002120 -0.000002175 -0.000001015 -0.000000462 0.000004189 0.000003001 0.000004266 0.000002975 -0.000002520 0.000004372 -0.000000795 -0.000001167 0.000000450 0.000000618 0.000002197 -0.000006404 0.000007433 -0.000002284 0.000000079 -0.000008847 0.000004174 -0.000013899 0.000002932 0.000004127 -0.000000143 0.000007510 0.000004156 -0.000002453 0.000008460 0.000002787 0.000000212 0.000008842 -0.000001498 0.000001823 0.000005788 -0.000002470 0.000003854 0.000000708 0.000001507 -0.000000022 0.000005488 -0.000001515 0.000001258 -0.000006060 -0.000002158 0.000001882 -0.000003813 300.1815999999998 AuxInfo=1/0/N:22,23,21,19,20,13,14,16,17,9,15,10,18,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:45OOO1O1O1NNCCC3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s3s8;s2s4s8;s10;s10;s5s6;s13;s14;s7s16s17;s1;s2;s15;s19;s20;s9;s9;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232196 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:22,23,21,19,20,13,14,16,17,9,15,10,18,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:45OOO1O1O1NNCCC3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s3s8;s2s4s8;s10;s10;s5s6;s13;s14;s7s16s17;s1;s2;s15;s19;s20;s9;s9;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11752.inp" -scrdir="/scratch/" chk=000232196-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 000232196 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000047 0.076635 0.025806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.161613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.5515462956 274 640 274 86 86 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 45 45 45 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 0 300.1815999999998 AuxInfo=1/0/N:22,23,21,19,20,13,14,16,17,9,15,10,18,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:45OOO1O1O1NNCCC3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s3s8;s2s4s8;s10;s10;s5s6;s13;s14;s7s16s17;s1;s2;s15;s19;s20;s9;s9;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509884 0.000000 2.329663 3.371682 0.000000 3.752422 2.330072 3.701929 0.000000 4.821817 3.437606 5.263888 3.226681 0.000000 2.579715 3.582872 3.658399 2.862456 2.317343 0.000000 6.380564 8.490672 6.991541 9.019854 7.648348 6.464632 0.000000 2.440322 2.442687 2.471948 2.486086 2.823074 1.467372 6.576947 0.000000 3.532510 2.715423 3.018092 3.783220 3.160188 2.532570 5.793129 1.575496 0.000000 3.660276 4.224346 3.610943 5.040569 4.028409 3.035026 4.274710 2.585566 1.518423 0.000000 1.389763 3.277789 1.249240 3.116178 4.326122 2.471443 6.546888 1.547616 2.528167 3.076259 0.000000 3.461926 1.378687 3.002570 1.250081 2.852215 2.458473 8.109396 1.568733 2.611337 3.972951 2.478936 0.000000 4.453962 5.181406 4.908020 5.767144 3.978916 3.318058 3.740076 3.447384 2.559249 1.419223 4.169070 4.817895 0.000000 3.763484 5.027629 3.478886 5.883757 5.380502 4.052088 3.740364 3.442480 2.562569 1.419889 3.290458 4.831412 2.426744 0.000000 3.937302 3.927693 4.895791 3.200787 1.272454 1.379226 7.068206 2.484965 3.181771 3.754262 3.775916 2.959658 3.647891 5.001757 0.000000 5.188136 6.541426 5.831613 7.053195 5.269337 4.447488 2.455620 4.689830 3.861490 2.469446 5.145020 6.143218 1.408560 2.814593 4.809853 0.000000 4.603594 6.419443 4.682193 7.149571 6.402426 5.023176 2.455723 4.686122 3.863812 2.469861 4.456686 6.153911 2.814430 1.408771 5.910945 2.446543 0.000000 5.267509 7.093923 5.755832 7.682973 6.375536 5.206486 1.398338 5.221862 4.394791 2.876373 5.282891 6.737088 2.459646 2.459769 5.848278 1.425115 1.424950 0.000000 1.500078 5.645020 2.777435 4.894717 6.316775 4.073500 6.809374 3.835328 4.783966 4.749475 2.461124 4.705996 5.604340 4.440343 5.418856 6.111979 5.056128 5.877625 0.000000 5.715990 1.498781 4.493662 2.772501 4.329165 4.826882 9.982555 3.837386 4.199533 5.713196 4.543820 2.444189 6.630082 6.492671 4.980116 8.006772 7.892590 8.585360 6.744252 0.000000 4.669591 5.407770 6.104028 4.313013 2.454075 2.458930 7.408286 3.842119 4.571249 4.831491 4.896320 4.348784 4.389757 6.006758 1.523401 5.258225 6.677907 6.367027 6.034199 6.361624 0.000000 2.488906 5.934713 3.349131 4.828788 6.910103 4.816619 8.337826 4.551097 5.741146 6.005132 3.223436 4.968769 6.908840 5.808909 6.067591 7.540960 6.538975 7.385122 1.529854 6.756408 6.648312 0.000000 5.901697 2.489651 4.389374 3.318844 5.626040 5.652717 10.662818 4.537164 5.051027 6.490745 4.757378 3.206041 7.585196 7.009454 6.067793 8.900158 8.410925 9.287670 6.635609 1.530483 7.415302 6.392603 0.000000 3.933388 2.457756 2.695405 4.029961 3.998940 3.442365 6.279726 2.168042 1.102187 2.176075 2.692637 2.793998 3.421256 2.728964 4.154453 4.606552 4.114539 4.905357 4.980153 3.858317 5.596615 5.839476 4.518903 0.000000 4.409317 2.686356 3.997500 3.889665 2.514349 2.784304 6.276941 2.157280 1.102524 2.176021 3.456251 2.766507 2.716109 3.430155 2.925076 4.104302 4.612090 4.903053 5.756851 4.031557 4.336988 6.639064 5.158302 1.781768 0.000000 2.062670 4.415820 3.770139 3.422233 3.237787 1.021466 6.263725 2.132610 3.234628 3.395798 2.521469 3.207075 3.614024 4.164299 2.101839 4.497508 4.953744 5.113103 3.456229 5.642842 2.622402 4.257111 6.302778 4.099471 3.671840 0.000000 4.877485 5.062885 5.419042 5.547935 3.225038 3.145157 4.619424 3.516179 2.760008 2.175595 4.566721 4.682547 1.097069 3.423647 3.047189 2.166731 3.911320 3.447639 6.180857 6.419674 3.719668 7.365288 7.538318 3.740667 2.504523 3.611425 0.000000 3.693087 4.778926 2.819875 5.762151 5.816908 4.421350 4.619526 3.507344 2.766687 2.177306 3.023334 4.707472 3.424390 1.097391 5.495361 3.911839 2.166691 3.447704 4.158889 6.164740 6.622247 5.406864 6.467369 2.529286 3.758027 4.546927 4.335023 0.000000 6.020837 7.336971 6.845219 7.740558 5.615727 5.038991 2.695213 5.498088 4.734034 3.458346 6.073541 6.899707 2.175430 3.911958 5.164888 1.097463 3.443924 2.186214 6.973850 8.766635 5.353890 8.384251 9.754185 5.551846 4.800347 5.068420 2.491654 5.009145 0.000000 5.105445 7.142521 5.034296 7.896591 7.421764 5.924643 2.695503 5.492619 4.737347 3.458840 5.012417 6.916753 3.911809 2.175528 6.906158 3.443981 1.097483 2.186109 5.258098 8.580238 7.670558 6.722102 8.947933 4.814792 5.560736 5.776722 5.008624 2.491097 4.355681 0.000000 2.056366 6.512764 3.762579 5.654444 6.714278 4.400538 6.462367 4.466756 5.350582 5.058827 3.277535 5.495263 5.688263 4.713256 5.682186 5.981560 5.054624 5.695535 1.101344 7.672708 6.055052 2.201354 7.663285 5.693436 6.290836 3.596558 6.287668 4.625226 6.745077 5.224092 0.000000 2.119236 5.696721 2.454535 5.378005 6.754695 4.597332 6.527474 4.068531 4.717142 4.593106 2.577209 4.984670 5.604183 3.998637 5.976004 6.050964 4.589872 5.616044 1.103684 6.827733 6.750089 2.192927 6.636736 4.716631 5.776258 4.127832 6.318488 3.516448 7.003260 4.622939 1.809682 0.000000 6.535078 2.053331 5.176147 3.766604 4.680889 5.486615 10.198343 4.472174 4.473527 5.960825 5.288523 3.262704 6.830920 6.761504 5.518024 8.203239 8.145291 8.808334 7.594990 1.101344 6.929798 7.720133 2.199413 4.038272 4.136572 6.377520 6.583624 6.455903 8.936174 8.841118 8.512477 7.588104 0.000000 5.938466 2.120901 5.106065 2.469388 4.021279 4.777093 10.428098 4.085556 4.672903 6.174937 4.934217 2.567539 6.932996 7.090823 4.707980 8.329863 8.462858 9.034506 7.042385 1.103779 5.945763 6.963882 2.194515 4.564211 4.383694 5.590885 6.581194 6.875737 9.001425 9.219618 7.908146 7.288027 1.809459 0.000000 4.299019 5.974816 6.062520 4.793872 3.356715 2.586069 6.909043 4.051561 4.833073 4.825760 4.816154 4.819080 4.343793 5.825649 2.205676 4.991622 6.332846 5.975758 5.530227 7.037207 1.103605 6.224286 7.960345 5.872568 4.817363 2.317983 3.878952 6.476737 5.073116 7.265210 5.373477 6.299468 7.671036 6.703897 0.000000 5.593088 5.983129 6.917168 5.170458 2.684893 3.273091 7.419535 4.561387 4.988494 5.131456 5.737411 5.089467 4.428350 6.382489 2.153373 5.200278 6.952615 6.452180 6.975137 6.925147 1.102216 7.684986 8.109119 6.045800 4.572058 3.535042 3.579525 7.109280 5.097799 7.994077 6.955207 7.625865 7.355368 6.505119 1.798536 0.000000 5.130838 5.661420 6.564190 4.215503 2.862453 3.076219 8.479065 4.378779 5.313399 5.763659 5.381630 4.551739 5.443090 6.924530 2.152327 6.352133 7.669270 7.430714 6.436068 6.401222 1.104904 6.813361 7.406124 6.262706 5.056293 3.213369 4.767021 7.445709 6.456992 8.635842 6.498997 7.244115 7.038099 5.818825 1.794154 1.779814 0.000000 2.793446 5.307213 2.882732 4.350380 6.785196 4.894029 8.794912 4.355710 5.533429 6.031747 3.041146 4.492715 7.078402 5.881334 6.115426 7.856222 6.787926 7.740499 2.181125 5.983108 6.890836 1.102560 5.455381 5.466079 6.404586 4.548409 7.499345 5.339270 8.756940 6.988455 3.112931 2.517793 6.949690 6.254933 6.633358 7.925971 7.014467 0.000000 2.725018 6.125935 4.028196 4.627122 6.701732 4.673930 8.760334 4.691803 6.053399 6.378054 3.622659 5.001455 7.132241 6.383979 5.789820 7.800257 7.116318 7.804523 2.184336 6.876950 6.178133 1.103245 6.611831 6.298979 6.838819 4.043686 7.454023 6.121050 8.549812 7.412501 2.555694 3.109743 7.896487 6.908568 5.736388 7.252170 6.202667 1.794068 0.000000 3.442992 6.944390 4.156747 5.902882 8.002283 5.870739 8.799542 5.597745 6.699878 6.850955 4.198716 6.040376 7.759065 6.481447 7.135117 8.269062 7.073120 7.963638 2.165951 7.729746 7.655187 1.105835 7.241184 6.738272 7.643926 5.255781 8.292957 6.020245 9.116089 7.102513 2.543218 2.555127 8.683314 7.975832 7.155104 8.685593 7.820834 1.788819 1.790715 0.000000 5.327774 2.799040 4.045058 2.839846 5.646568 5.349699 10.622175 4.343025 5.166574 6.540523 4.350965 3.028998 7.634792 7.012343 5.879679 8.914560 8.383239 9.267603 5.956890 2.181046 7.124330 5.531611 1.102589 4.755940 5.409509 5.862044 7.622473 6.466800 9.773474 8.897159 6.982215 6.065239 3.111222 2.517379 7.574397 7.929919 7.042544 4.580402 5.682251 6.364796 0.000000 5.919676 2.717949 4.058434 3.985141 6.113552 5.946721 10.343094 4.657590 4.942007 6.289610 4.682408 3.596388 7.498981 6.622017 6.514394 8.750090 8.005128 8.994526 6.529451 2.182712 7.932825 6.388093 1.103381 4.206140 5.179973 6.565580 7.588849 5.956744 9.670598 8.443739 7.589980 6.348110 2.553697 3.109320 8.403667 8.614747 8.052401 5.420917 6.785309 7.161020 1.794412 0.000000 6.957384 3.443576 5.470827 4.137702 6.401587 6.636599 11.739031 5.589657 6.082680 7.544759 5.848722 4.184964 8.605651 8.087361 6.936067 9.940109 9.491375 10.359684 7.657797 2.167730 8.236857 7.300920 1.105986 5.544915 6.093982 7.302946 8.500428 7.537633 10.770769 10.024195 8.690261 7.674088 2.539134 2.560551 8.844683 8.900690 8.133978 6.327564 7.471728 8.108970 1.789785 1.791659 0.000000 7.036044 9.083769 7.803181 9.542501 7.888814 6.869316 1.015373 7.144788 6.372437 4.873158 7.255837 8.667395 4.072041 4.562361 7.312794 2.672420 3.377592 2.107246 7.545757 10.569001 7.489696 9.063044 11.344514 6.957605 6.727886 6.669925 4.778226 5.512767 2.479518 3.707318 7.132876 7.361851 10.764235 10.946490 6.981822 7.371452 8.571354 9.560267 9.398189 9.551686 11.312150 11.085011 12.410449 0.000000 6.741023 9.021865 7.231012 9.594166 8.465511 7.147277 1.015363 7.143656 6.373707 4.873555 6.924466 8.673348 4.562232 4.072626 7.867591 3.377572 2.672820 2.107293 6.967932 10.507925 8.257347 8.491514 11.075708 6.734436 6.958476 6.897380 5.512672 4.778479 3.707010 2.480169 6.603473 6.567484 10.732967 11.019331 7.719050 8.338134 9.308276 8.959329 9.004372 8.842049 11.019407 10.676571 12.157887 1.743343 0.000000 C16H22N2O5 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 0 300.1815999999998 AuxInfo=1/0/N:22,23,21,19,20,13,14,16,17,9,15,10,18,11,12,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:45OOO1O1O1NNCCC3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s3s8;s2s4s8;s10;s10;s5s6;s13;s14;s7s16s17;s1;s2;s15;s19;s20;s9;s9;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3262813 0.1745916 0.1551403 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= 16653 NPrTT= 84804 LenC2= 14558 LenP2D= 45058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1106.60367906763 -1106.32903416078 0.274644906855 -1106.92290788286 -0.593873722086 -1106.92629182863 -0.003383945764 -1107.08810285619 -0.161811027568 -1107.16886489688 -0.080762040687 -1107.17045208133 -0.001587184450 -1107.17139207990 -0.000939998572 -1107.17146350320 -0.000071423292 -1107.17147080570 -0.000007302509 -1107.17159252077 -0.000121715065 -1107.17159088596 0.000001634810 -1107.17159327171 -0.000002385753 -1107.17159326198 0.000000009732 -1107.17159333660 -0.000000074618 -1107.17159334114 -0.000000004542 -1107.17159334150 -0.000000000364 -1107.17159334158 -0.000000000076 -1107.17159334155 0.000000000030 -1107.17159334 19 1.101890971139e+03 -6.684781574995e+03 2.427167464218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133168. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.79D+02 1.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.90D+02 2.89D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.39D-01 8.75D-02. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.70D-04 2.00D-03. 85 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.33D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.89D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.00D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.358 8.713 195.797 15.734 -13.501 169.717 401.778 28.008 355.367 37.093 -36.029 316.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5253.500S 2017-12-20T14:19:45.000+01:00 -18.82129 -18.80120 -18.77153 -18.75416 -18.72496 -14.02216 -14.00442 -10.04293 -10.02724 -9.99599 -9.97922 -9.96749 -9.95038 -9.94518 -9.90019 -9.89690 -9.89417 -9.89355 -9.89351 -9.89341 -9.89305 -9.89278 -9.88731 -1.02258 -1.00475 -0.94460 -0.94019 -0.92617 -0.84791 -0.83562 -0.75802 -0.73037 -0.70819 -0.69136 -0.67119 -0.66515 -0.65006 -0.61251 -0.59519 -0.57671 -0.54959 -0.53988 -0.52005 -0.51620 -0.49680 -0.48682 -0.46854 -0.46810 -0.45849 -0.43098 -0.42597 -0.41907 -0.40922 -0.40823 -0.40071 -0.39845 -0.38910 -0.38795 -0.38276 -0.37726 -0.36910 -0.36449 -0.35888 -0.35374 -0.34867 -0.34600 -0.33873 -0.33536 -0.33192 -0.32831 -0.32184 -0.31598 -0.30970 -0.30444 -0.29926 -0.28913 -0.28369 -0.26965 -0.25911 -0.25095 -0.24059 -0.22451 -0.21811 -0.21229 -0.19640 -0.16524 -0.06495 -0.03729 -0.02630 -0.01508 -0.01124 0.03637 0.05765 0.05961 0.07533 0.08894 0.09235 0.09599 0.10400 0.10718 0.10952 0.11224 0.11493 0.12667 0.13118 0.14062 0.14291 0.14875 0.15808 0.15915 0.16023 0.16305 0.16445 0.16901 0.17343 0.17568 0.17617 0.18257 0.18710 0.18924 0.19167 0.19879 0.20144 0.20641 0.21905 0.22496 0.23282 0.23656 0.24304 0.24945 0.25955 0.26142 0.26588 0.26890 0.27476 0.27589 0.28194 0.28474 0.29187 0.29560 0.30291 0.30606 0.31168 0.31205 0.31556 0.32689 0.33982 0.34640 0.35362 0.35419 0.36310 0.36889 0.37424 0.37999 0.38918 0.39078 0.39893 0.40481 0.41340 0.42188 0.42738 0.43135 0.43326 0.44535 0.44964 0.45199 0.46783 0.46983 0.47710 0.47737 0.49858 0.50447 0.51258 0.52610 0.53726 0.54618 0.55400 0.56231 0.57841 0.58671 0.60051 0.62119 0.63686 0.64237 0.65305 0.66449 0.67586 0.68271 0.70225 0.72794 0.74227 0.75826 0.76636 0.77721 0.77947 0.80119 0.80994 0.82071 0.83156 0.83984 0.85363 0.85777 0.87109 0.87775 0.88692 0.89223 0.90399 0.91319 0.92849 0.93260 0.95276 0.95954 0.98130 0.98658 0.99352 1.00288 1.02365 1.03696 1.05394 1.06375 1.06745 1.07556 1.08008 1.08304 1.08807 1.09314 1.10190 1.11351 1.12791 1.13641 1.14886 1.16188 1.20195 1.20897 1.22247 1.23122 1.24928 1.27253 1.30058 1.32684 1.37578 1.38932 1.42077 1.46240 1.51271 1.55519 1.69856 1.74960 1.75837 1.78524 1.83324 22.32096 22.39432 22.44228 22.48184 22.49744 22.54339 22.56186 22.59026 22.61039 22.61826 22.62055 22.64121 22.67577 22.71646 22.72573 22.80580 31.49616 31.54274 41.50963 41.52404 41.57488 41.58159 41.59460 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 O O O O O N N 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 -0.295714 -0.243061 -0.224756 -0.230439 -0.278420 -0.423685 -0.698817 0.144276 -0.645880 0.532644 0.202477 0.250172 -0.396963 -0.402420 0.256809 -0.430459 -0.431863 0.488928 -0.255437 -0.254625 -0.788584 -0.657267 -0.665744 0.260369 0.270818 0.348765 0.237782 0.243996 0.213314 0.213454 0.225980 0.238166 0.224988 0.239364 0.219086 0.249618 0.256227 0.254186 0.231709 0.218738 0.250288 0.232606 0.214957 0.302480 0.301940 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 O O O N N C C C C C C C C C C C C C C C C -0.295714 -0.243061 -0.224756 -0.230439 -0.278420 -0.074920 -0.094397 0.144276 -0.114693 0.532644 0.202477 0.250172 -0.159181 -0.158423 0.256809 -0.217146 -0.218410 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79.5659 94.4539 100.5335 105.0528 110.9631 131.4311 151.8291 168.8299 197.2999 200.3775 214.0442 248.7369 286.9660 292.7261 305.6627 325.0746 330.0377 341.4810 350.3115 360.6727 366.7324 398.3637 414.0940 420.8154 441.6536 492.8103 514.2245 518.4596 556.7466 576.8031 604.5001 619.0769 639.9245 650.5687 713.7173 724.7585 737.4492 768.5970 783.4079 797.3958 816.3276 819.2400 820.9431 826.7072 838.2276 842.3749 887.5085 937.2900 944.3034 960.5762 975.9693 999.1295 1001.1453 1004.6015 1013.0151 1015.3856 1033.5095 1041.5882 1094.7113 1097.1310 1118.1714 1135.4357 1146.7175 1156.6102 1157.2994 1162.9298 1190.7130 1222.6872 1251.3219 1273.2302 1276.1609 1279.8731 1311.6073 1315.5640 1323.9614 1352.0515 1354.7389 1384.7646 1386.0229 1392.2160 1393.0953 1435.0474 1447.0656 1456.1985 1458.0950 1461.7698 1462.4082 1462.6850 1465.5844 1480.1213 1483.4328 1484.8228 1520.5030 1580.8524 1604.2901 1626.4090 1632.1601 1639.1631 1643.8519 2994.7097 2995.5738 2996.0117 3034.8691 3035.1755 3037.8171 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