Gaussian 09 GINC-KIMIK2025 CBGUSER 000028329 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.17139999999984 0 1 AuxInfo=1/0/N:17,18,19,20,12,13,9,8,14,10,11,15,16,7,5,6,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNNN2CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s3;s5s7s10;s4;s4;s3s7;s1s6s10;s2s5s6;s12;s13;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27130.inp" -scrdir="/scratch/" chk=000028329.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028329 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 20 20 20 15 16 8 10 14 9 12 13 11 16 19 15 16 20 11 14 9 21 22 23 24 11 15 17 25 26 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2278 1.2363 1.4433 1.3653 1.371 1.4575 1.4643 1.4642 1.3882 1.4175 1.4576 1.4203 1.4417 1.4592 1.3691 1.3171 1.526 1.0904 1.0978 1.0953 1.0985 1.3682 1.427 1.5193 1.0972 1.0921 1.5192 1.0973 1.0948 1.0816 1.0955 1.0944 1.0962 1.0955 1.0944 1.0961 1.0928 1.0944 1.0944 1.0922 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 12 11 11 16 15 15 16 11 3 3 3 9 9 21 4 4 4 8 8 23 3 3 11 5 5 7 4 4 4 17 17 25 4 4 4 18 18 27 3 3 7 1 1 6 2 2 5 12 12 12 30 30 31 13 13 13 33 33 34 5 5 5 36 36 37 6 6 6 39 39 40 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 14 14 12 13 13 16 19 19 16 20 20 14 9 21 22 21 22 22 8 23 24 23 24 24 11 15 15 7 10 10 17 25 26 25 26 26 18 27 28 27 28 28 7 29 29 6 10 10 5 6 6 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 127.5092 125.5349 106.9559 110.6312 110.6417 110.2607 119.5037 119.9023 120.594 126.7484 116.6233 116.6284 104.2449 111.9375 105.3503 107.1919 115.0734 110.3127 106.5009 110.1645 111.6272 111.3344 106.2286 110.3323 106.9919 105.0551 130.3826 124.5623 126.3921 121.9139 111.694 111.1786 112.0588 111.6905 109.9275 103.9623 107.6692 111.1824 111.9405 110.5926 109.5842 105.6591 107.6326 112.0501 122.4222 125.5276 124.9205 123.607 111.4725 122.3579 121.8428 115.7993 111.7994 112.4947 109.5865 108.9986 107.272 106.419 111.8882 112.5426 109.4501 109.1426 107.1906 106.3406 111.5566 108.9618 108.9654 108.8157 108.8164 109.7081 112.8705 108.5778 108.5884 109.2631 109.2635 108.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 8 8 14 14 8 8 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 16 16 19 19 11 11 19 19 11 11 11 16 16 16 16 16 20 20 15 15 20 20 15 15 15 16 16 16 14 14 11 11 3 3 3 21 21 21 22 22 22 3 3 15 15 3 3 11 11 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 16 16 16 16 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 11 11 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 21 22 9 21 22 11 15 11 15 7 29 7 29 8 23 24 8 23 24 17 25 26 17 25 26 18 27 28 18 27 28 7 10 7 10 2 6 2 6 36 37 38 36 37 38 1 10 1 10 2 5 2 5 39 40 41 39 40 41 5 10 3 29 4 23 24 4 23 24 4 23 24 5 7 5 7 1 6 1 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -90.0297 35.7255 148.8822 89.9942 -144.2506 -31.0939 -179.9617 -0.0275 0.0179 179.9522 179.9797 -0.1139 -0.0005 179.906 -60.0001 -177.7661 62.7389 177.5042 59.7383 -59.7567 177.2793 -59.2583 61.6475 -60.003 63.4594 -175.6348 -57.2894 65.643 -174.3435 179.9991 -57.0685 62.945 -179.9908 0.0238 -0.0283 179.9864 -179.9916 -0.055 0.0461 179.9827 179.9938 59.8342 -59.8433 -0.0441 -120.2037 120.1188 179.9906 -0.0147 -0.0137 179.981 179.9899 0.0529 -0.0058 -179.9428 0.0876 -121.2118 121.3949 -179.9162 58.7844 -58.6089 -179.9574 0.0292 -0.0171 -179.9201 178.9138 -60.0345 55.5883 58.6811 179.7329 -64.6444 -61.8205 59.2313 174.854 179.9576 -0.0297 0.0184 -179.9689 0.0495 -179.9453 179.9724 -0.0224 -48.228 74.8046 -167.0264 -172.9 -49.8673 68.3017 72.0874 -164.8799 -46.711 -47.4593 75.8662 -166.1229 -171.7361 -48.4106 69.6003 72.5655 -164.109 -46.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11515 LenP2D= 36442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.31D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00321 0.00436 0.00534 0.00613 0.00855 0.00917 0.00932 0.01161 0.01172 0.01273 0.01395 0.01533 0.01625 0.02022 0.02073 0.02114 0.02294 0.02416 0.02432 0.04222 0.04247 0.04301 0.04488 0.04710 0.05333 0.05435 0.05535 0.05577 0.05615 0.05692 0.05748 0.05760 0.05841 0.07573 0.07620 0.07789 0.07797 0.08909 0.09515 0.09611 0.09700 0.12596 0.12846 0.12975 0.13195 0.15202 0.15758 0.15949 0.15995 0.16000 0.16002 0.16002 0.16028 0.16030 0.16058 0.16125 0.16413 0.16597 0.19393 0.20447 0.21443 0.22759 0.23133 0.23723 0.24110 0.24824 0.24993 0.25000 0.25004 0.25059 0.25121 0.26080 0.26416 0.28092 0.30547 0.30671 0.31268 0.33588 0.33842 0.33956 0.34019 0.34135 0.34164 0.34190 0.34197 0.34265 0.34278 0.34294 0.34314 0.34317 0.34396 0.34475 0.34513 0.34560 0.34667 0.34882 0.35070 0.35582 0.35820 0.37123 0.37145 0.37402 0.38688 0.39603 0.40153 0.40996 0.41978 0.42620 0.43616 0.46716 0.47802 0.50603 0.51621 0.59082 0.83187 0.90216 RFO step: Lambda=-8.92357384D-08. 1 2 0.00112860 0.00000064 0.00000026 0.00000005 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 A73 A74 A75 A76 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 2.40582 2.38818 2.79551 2.65561 2.61509 2.79252 2.82056 2.80824 2.62006 2.67244 2.78956 2.71728 2.69809 2.79958 2.62299 2.57320 2.93063 2.08185 2.08447 2.08862 2.10528 2.65765 2.72152 2.91023 2.11322 2.08900 2.91139 2.11546 2.08833 2.05501 2.08647 2.08918 2.09009 2.08620 2.08963 2.08999 2.07776 2.08389 2.08391 2.07786 2.08297 2.08255 2.20266 2.22554 1.85308 1.96672 1.99247 1.98288 2.09030 2.10238 2.09050 2.21840 2.05575 2.00902 1.80862 1.96229 1.88857 1.89471 1.90477 1.91666 1.89559 1.91059 1.91734 1.96025 1.90371 1.89817 1.87273 1.83728 2.29173 2.15386 2.20663 2.12611 1.95044 1.96780 1.93273 1.88538 1.91668 1.90782 1.84923 1.97239 1.94655 1.87419 1.91618 1.89367 1.85592 1.97530 2.13786 2.17000 2.12806 2.21220 1.94292 2.13509 2.11338 2.03471 1.92399 1.95553 1.92541 1.88230 1.89630 1.87850 1.92238 1.95307 1.92823 1.88512 1.89792 1.87541 1.87788 1.92011 1.91998 1.92532 1.92518 1.89554 1.87324 1.92114 1.91954 1.92941 1.93218 1.88863 -1.33925 0.76569 2.81988 1.72665 -2.45160 -0.39741 3.08869 -0.07955 0.00959 3.12454 -3.08702 0.06291 -0.00901 3.14092 -1.51598 2.67721 0.59436 2.47122 0.38122 -1.70162 2.62359 -1.50425 0.51353 -1.35885 0.79650 2.81429 -1.27576 0.89298 2.91975 2.71930 -1.39515 0.63162 3.13129 -0.00505 -0.00772 3.13912 -3.14117 -0.00005 -0.00214 3.13898 -3.14140 1.04381 -1.04367 0.00278 -2.09520 2.10051 -3.13858 0.00689 -0.00159 -3.13932 3.13983 -0.00130 0.00274 -3.13839 0.02091 -2.07980 2.12405 -3.12475 1.05773 -1.02161 -3.13454 0.00225 0.00426 3.13734 3.00756 -1.17728 0.85996 0.91198 3.01032 -1.23562 -1.16411 0.93424 2.97148 3.12948 -0.00757 0.01186 -3.12519 0.02302 -3.12268 3.13382 -0.01188 -1.03290 1.06345 -3.12723 3.08607 -1.10077 0.99174 1.06430 -3.12254 -1.03003 -1.02597 1.07123 -3.12307 3.07197 -1.11403 0.97486 1.05047 -3.13553 -1.04664 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00005 0.00004 0.00007 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00015 0.00072 0.00077 0.00075 0.00066 0.00072 0.00069 -0.00038 -0.00099 0.00082 0.00030 -0.00080 -0.00101 -0.00077 -0.00087 -0.00107 -0.00084 -0.00074 -0.00095 -0.00071 0.00021 0.00079 0.00000 0.00058 -0.00030 -0.00023 -0.00003 0.00005 -0.00005 -0.00020 -0.00015 0.00013 -0.00003 0.00002 -0.00004 -0.00020 -0.00015 0.00046 0.00042 0.00051 0.00056 0.00052 0.00061 0.00054 0.00049 0.00059 -0.00015 -0.00011 -0.00004 0.00003 0.00007 0.00029 0.00012 0.00021 0.00002 0.00005 -0.00013 0.00011 0.00007 -0.00009 -0.00006 -0.00002 -0.00015 0.00000 0.00002 0.00001 -0.00010 0.00002 0.00009 0.00011 -0.00006 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00008 0.00010 -0.00007 -0.00001 -0.00010 -0.00018 -0.00002 0.00001 0.00001 0.00008 -0.00002 -0.00005 0.00002 0.00001 0.00007 0.00014 -0.00010 -0.00002 -0.00011 -0.00016 -0.00001 -0.00020 0.00017 0.00008 0.00013 0.00003 -0.00007 0.00004 -0.00003 0.00003 0.00000 -0.00039 0.00000 0.00010 0.00005 0.00007 0.00021 -0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00009 0.00002 -0.00005 0.00002 -0.00002 0.00013 -0.00010 0.00004 -0.00001 -0.00003 -0.00017 -0.00013 0.00013 0.00002 0.00009 0.00006 -0.00018 0.00006 0.00002 0.00009 -0.00001 0.00003 0.00008 0.00009 0.00006 -0.00010 -0.00008 -0.00003 0.00007 0.00012 0.00006 -0.00014 -0.00004 -0.00007 0.00102 0.00095 0.00094 0.00003 -0.00005 -0.00006 -0.00096 -0.00082 -0.00014 -0.00001 0.00046 0.00099 -0.00038 0.00015 -0.00088 -0.00098 -0.00102 -0.00052 -0.00062 -0.00065 -0.00063 -0.00085 -0.00054 -0.00095 -0.00117 -0.00087 0.00024 0.00018 0.00026 0.00052 0.00046 0.00054 -0.00071 -0.00010 -0.00036 0.00026 0.00023 0.00012 -0.00012 -0.00023 0.00008 0.00011 0.00006 0.00044 0.00047 0.00041 0.00017 -0.00012 0.00005 -0.00024 -0.00011 -0.00001 0.00000 0.00011 0.00076 0.00081 0.00079 0.00066 0.00071 0.00069 -0.00025 -0.00081 0.00073 0.00018 -0.00092 -0.00093 -0.00063 -0.00095 -0.00096 -0.00066 -0.00075 -0.00075 -0.00045 0.00007 0.00060 -0.00005 0.00049 -0.00032 -0.00001 -0.00016 0.00014 0.00070 0.00052 0.00061 0.00095 0.00077 0.00086 0.00063 0.00045 0.00054 0.00106 0.00109 0.00118 0.00116 0.00119 0.00128 0.00105 0.00108 0.00117 2.40567 2.38807 2.79548 2.65564 2.61516 2.79281 2.82068 2.80845 2.62008 2.67248 2.78944 2.71739 2.69816 2.79948 2.62293 2.57318 2.93049 2.08185 2.08449 2.08863 2.10519 2.65767 2.72161 2.91034 2.11316 2.08900 2.91136 2.11543 2.08835 2.05500 2.08648 2.08919 2.09007 2.08620 2.08961 2.09001 2.07778 2.08390 2.08392 2.07787 2.08300 2.08256 2.20258 2.22563 1.85302 1.96671 1.99237 1.98270 2.09029 2.10239 2.09051 2.21848 2.05573 2.00897 1.80864 1.96230 1.88865 1.89485 1.90466 1.91665 1.89548 1.91043 1.91733 1.96005 1.90388 1.89825 1.87286 1.83731 2.29166 2.15391 2.20660 2.12614 1.95044 1.96741 1.93272 1.88548 1.91673 1.90790 1.84944 1.97238 1.94647 1.87420 1.91619 1.89366 1.85601 1.97532 2.13781 2.17002 2.12804 2.21233 1.94281 2.13513 2.11337 2.03468 1.92383 1.95540 1.92554 1.88232 1.89639 1.87856 1.92220 1.95313 1.92824 1.88521 1.89791 1.87544 1.87795 1.92019 1.92004 1.92522 1.92510 1.89550 1.87331 1.92126 1.91960 1.92927 1.93214 1.88857 -1.33822 0.76664 2.82082 1.72668 -2.45165 -0.39747 3.08773 -0.08037 0.00946 3.12454 -3.08656 0.06390 -0.00939 3.14107 -1.51686 2.67622 0.59335 2.47070 0.38060 -1.70228 2.62296 -1.50510 0.51299 -1.35979 0.79533 2.81342 -1.27552 0.89316 2.92001 2.71982 -1.39469 0.63216 3.13058 -0.00515 -0.00807 3.13938 -3.14094 0.00007 -0.00226 3.13875 -3.14132 1.04392 -1.04361 0.00321 -2.09473 2.10092 -3.13841 0.00677 -0.00154 -3.13955 3.13971 -0.00131 0.00274 -3.13828 0.02166 -2.07899 2.12483 -3.12409 1.05844 -1.02092 -3.13479 0.00144 0.00499 3.13752 3.00664 -1.17821 0.85933 0.91103 3.00936 -1.23628 -1.16486 0.93348 2.97102 3.12955 -0.00697 0.01181 -3.12470 0.02270 -3.12269 3.13365 -0.01173 -1.03220 1.06398 -3.12662 3.08701 -1.10000 0.99259 1.06493 -3.12209 -1.02949 -1.02491 1.07232 -3.12189 3.07312 -1.11284 0.97614 1.05151 -3.13444 -1.04547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.004326 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215801e-07 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 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 20 20 20 15 16 8 10 14 9 12 13 11 16 19 15 16 20 11 14 9 21 22 23 24 11 15 17 25 26 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2731 1.2638 1.4793 1.4053 1.3838 1.4777 1.4926 1.4861 1.3865 1.4142 1.4762 1.4379 1.4278 1.4815 1.388 1.3617 1.5508 1.1017 1.1031 1.1052 1.1141 1.4064 1.4402 1.54 1.1183 1.1055 1.5406 1.1195 1.1051 1.0875 1.1041 1.1055 1.106 1.104 1.1058 1.106 1.0995 1.1027 1.1028 1.0996 1.1023 1.102 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 9 9 12 11 11 16 15 15 16 11 3 3 3 9 9 21 4 4 4 8 8 23 3 3 11 5 5 7 4 4 4 17 17 25 4 4 4 18 18 27 3 3 7 1 1 6 2 2 5 12 12 12 30 30 31 13 13 13 33 33 34 5 5 5 36 36 37 6 6 6 39 39 40 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 14 14 12 13 13 16 19 19 16 20 20 14 9 21 22 21 22 22 8 23 24 23 24 24 11 15 15 7 10 10 17 25 26 25 26 26 18 27 28 27 28 28 7 29 29 6 10 10 5 6 6 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 126.2029 127.5138 106.1739 112.6846 114.1601 113.6104 119.7656 120.4575 119.7768 127.1052 117.7861 115.1083 103.6265 112.4308 108.2073 108.5587 109.135 109.8166 108.6091 109.4687 109.8557 112.3141 109.0746 108.7572 107.2994 105.2684 131.3066 123.4074 126.4305 121.817 111.7519 112.7465 110.7371 108.0242 109.8178 109.3101 105.9532 113.0098 111.5291 107.3833 109.7888 108.4993 106.3362 113.1762 122.4901 124.3318 121.929 126.7496 111.321 122.3316 121.088 116.5804 110.2366 112.0437 110.3179 107.848 108.6502 107.6301 110.1443 111.9027 110.4792 108.0094 108.7428 107.4532 107.5944 110.014 110.0065 110.313 110.3049 108.6062 107.3287 110.0733 109.9814 110.5469 110.7058 108.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 14 14 14 8 8 14 14 8 8 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 16 16 19 19 11 11 19 19 11 11 11 16 16 16 16 16 20 20 15 15 20 20 15 15 15 16 16 16 14 14 11 11 3 3 3 21 21 21 22 22 22 3 3 15 15 3 3 11 11 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 16 16 16 16 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 11 11 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 21 22 9 21 22 11 15 11 15 7 29 7 29 8 23 24 8 23 24 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-178.9388 176.0107 -63.8291 55.8554 60.1873 -179.6524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.17139999999984 AuxInfo=1/0/N:17,18,19,20,12,13,9,8,14,10,11,15,16,7,5,6,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNNN2CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s3;s5s7s10;s4;s4;s3s7;s1s6s10;s2s5s6;s12;s13;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692046 0.000000 2.991231 5.377153 0.000000 4.299255 8.408521 3.730895 0.000000 4.139382 2.326692 3.502804 6.964251 0.000000 2.349735 2.342588 3.687116 6.265585 2.422097 0.000000 4.603222 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3.676888 4.426510 1.406369 0.000000 3.660621 8.216778 4.456894 1.492575 7.238637 5.915291 6.687245 3.227980 2.472396 4.907890 6.259584 0.000000 5.466212 9.452357 4.938759 1.486058 8.050970 7.349652 6.893231 3.722643 2.487908 5.800736 6.894764 2.492564 0.000000 4.417031 5.744527 1.383843 4.809248 3.515680 4.520297 1.361680 2.568394 3.498325 2.230080 2.161331 5.690510 5.745490 0.000000 1.273107 3.695690 2.592438 4.744323 2.930400 1.437925 3.683863 3.232879 3.714070 1.440164 2.506446 4.611601 6.027933 3.650658 0.000000 3.709575 1.263768 4.199368 7.129764 1.414192 1.427769 3.739061 5.374683 5.896087 2.830198 2.422619 7.123421 8.289223 4.546715 2.565784 0.000000 4.748992 9.441289 5.593738 2.525271 8.503451 7.101825 7.880589 4.238116 3.782247 6.129171 7.501840 1.540027 3.202695 6.802611 5.800131 8.360789 0.000000 6.496454 10.197146 5.229164 2.524247 8.519380 8.209626 6.951952 4.084694 3.157483 6.337576 7.254048 3.825491 1.540643 5.715200 6.866673 8.987302 4.329362 0.000000 5.678558 2.831235 4.702063 8.233192 1.476173 3.782417 2.963128 6.159286 6.819654 3.789604 2.485219 8.630644 9.246323 4.269334 4.406451 2.500503 9.908075 9.573467 0.000000 2.811289 2.721332 5.059234 6.831984 3.744868 1.481474 5.602364 5.692921 5.972749 3.750795 4.222499 6.315607 8.048531 5.952238 2.499703 2.455276 7.391868 9.092802 4.955721 0.000000 2.653294 6.589335 2.102496 2.651493 5.182528 4.430601 4.344279 1.101666 2.176878 2.776957 4.046706 2.904166 4.092554 3.343771 3.014672 5.376129 3.717970 4.677065 6.495677 5.314261 0.000000 4.227325 7.506642 2.108039 2.778037 5.657276 5.602949 4.023917 1.103055 2.186696 3.421566 4.310630 3.777051 3.817608 2.706849 4.248741 6.244669 4.523849 3.783845 6.733847 6.723414 1.790520 0.000000 4.378922 7.503312 2.828159 2.124803 5.812101 5.659471 4.463019 2.178745 1.105250 3.762414 4.604301 3.381702 2.522059 3.402129 4.418727 6.303858 4.631117 2.758221 6.878265 6.690986 3.081752 2.470818 0.000000 2.824871 6.367648 2.686742 2.162178 5.117399 4.320048 4.548330 2.181131 1.114068 2.997084 4.137026 2.595997 3.091946 3.769197 3.094256 5.226953 4.095782 4.024470 6.401776 5.129440 2.574394 3.091868 1.787465 0.000000 3.963976 8.339568 5.088587 2.158773 7.548437 6.099140 7.201402 4.023646 2.967651 5.368206 6.682142 1.118270 2.669326 6.308968 4.930564 7.323957 2.188594 4.182840 8.937322 6.351249 3.809028 4.673721 3.735489 2.762990 0.000000 2.628812 7.284292 3.903300 2.114442 6.424101 4.952228 6.114420 2.864287 2.499793 4.135529 5.530623 1.105451 3.402045 5.239033 3.666090 6.211686 2.172470 4.629388 7.856481 5.317265 2.289166 3.619777 3.572230 2.392995 1.775413 0.000000 5.565270 9.269756 5.189058 2.163913 7.970264 7.270153 6.974502 4.191794 2.720261 5.889209 6.910720 2.946262 1.119454 5.960086 6.061729 8.165099 3.911651 2.189647 9.130916 7.924893 4.647247 4.466376 2.576453 2.987203 2.720444 3.773782 0.000000 5.992427 10.227585 5.838391 2.100210 8.951465 8.045025 7.891529 4.526721 3.400849 6.648467 7.822965 2.545978 1.105094 6.730063 6.721017 9.086856 2.764302 2.162229 10.201224 8.604583 4.688739 4.602332 3.599140 3.916401 2.621390 3.619639 1.780545 0.000000 5.300899 6.805392 2.171245 4.926252 4.535361 5.597394 2.169567 2.880968 3.757767 3.271978 3.216839 6.007394 5.691972 1.087464 4.658877 5.622571 7.011064 5.373181 5.128545 7.016052 3.768305 2.599054 3.451150 4.279401 6.686690 5.717195 5.993660 6.685304 0.000000 4.862375 9.504972 5.385071 2.784245 8.440074 7.179949 7.664524 3.995281 3.925583 6.035750 7.377923 2.183358 3.643444 6.534624 5.834155 8.387886 1.104112 4.470512 9.814583 7.572836 3.378533 4.094459 4.779388 4.425052 3.106650 2.519047 4.527411 3.340377 6.671014 0.000000 5.733552 10.380069 6.322591 2.825865 9.362619 8.055912 8.585058 4.911730 4.259737 6.971915 8.310084 2.207241 2.965825 7.442777 6.739334 9.283686 1.105546 3.991015 10.737389 8.375655 4.566297 5.058015 4.919978 4.666534 2.574541 3.108205 3.703016 2.195235 7.534759 1.785928 0.000000 4.855313 9.553071 6.254107 3.475856 8.871385 7.217173 8.522988 5.005282 4.597644 6.590056 7.992243 2.185832 4.164567 7.539919 6.030584 8.557850 1.106029 5.388242 10.317393 7.286656 4.334664 5.411760 5.521488 4.706045 2.508594 2.508483 4.724088 3.658004 7.854667 1.795385 1.784996 0.000000 6.739501 10.595003 5.402248 2.781054 8.867252 8.552403 7.199040 4.143615 3.572356 6.603325 7.551526 3.998331 2.182613 5.883998 7.154369 9.356942 4.175379 1.103968 9.934002 9.445870 4.609505 3.623472 3.361454 4.567154 4.576860 4.768061 3.106625 2.500411 5.456241 4.073406 3.820178 5.271263 0.000000 6.361826 9.660433 4.647798 2.828476 7.845934 7.819101 6.126517 3.732761 2.911022 5.808918 6.564581 4.283801 2.206208 4.923383 6.527257 8.447757 5.029509 1.105787 8.795849 8.833909 4.539179 3.384792 2.190569 3.798821 4.669111 4.897779 2.578315 3.099783 4.504712 5.097174 4.872850 6.086955 1.787836 0.000000 7.464051 11.099766 6.251023 3.474289 9.440099 9.151620 7.864728 5.163293 4.134325 7.329242 8.199937 4.637983 2.188390 6.666747 7.843504 9.912054 5.047692 1.105975 10.452668 10.003643 5.765500 4.869366 3.633837 4.889831 4.813549 5.534696 2.505636 2.505036 6.278979 5.292470 4.513398 6.057310 1.796265 1.783129 0.000000 6.101867 2.316387 5.600003 9.011980 2.090269 3.937661 4.031927 7.019610 7.625734 4.530795 3.367315 9.280218 10.048131 5.304348 4.863126 2.517250 10.561646 10.477554 1.099505 4.846703 7.261677 7.671057 7.748210 7.098402 9.517155 8.452879 9.883110 10.970640 6.201443 10.513242 11.427279 10.881505 10.865767 9.737180 11.351721 0.000000 6.141782 3.587024 4.853723 8.568249 2.123533 4.407742 2.939070 6.319593 7.180942 4.124083 2.791327 9.027331 9.624928 4.248604 4.888444 3.222819 10.215482 9.837227 1.102745 5.617540 6.639092 6.751946 7.237296 6.910033 9.451644 8.244910 9.620052 10.581370 4.993874 10.004854 11.055441 10.661693 10.093411 9.036972 10.750988 1.807422 0.000000 6.145780 3.588955 4.858870 8.263985 2.123447 4.410238 2.944117 6.306796 6.802807 4.122643 2.791161 8.797061 9.132340 4.254248 4.891284 3.224556 10.145293 9.367950 1.102758 5.621930 6.807350 6.835004 6.691049 6.401259 9.046788 8.128375 8.933346 10.138835 5.002613 10.105100 10.895106 10.628610 9.808025 8.519008 10.172499 1.807343 1.791122 0.000000 2.263590 3.799890 5.051974 6.234141 4.507371 2.091451 6.025268 5.398875 5.576479 3.910816 4.701558 5.531148 7.459498 6.135980 2.489378 3.364271 6.514165 8.609139 5.834222 1.099555 4.884605 6.449039 6.411040 4.737652 5.536032 4.527956 7.378290 7.905953 7.147754 6.748133 7.505329 6.315516 8.931218 8.476492 9.510716 5.841702 6.454537 6.453896 0.000000 3.557623 2.700375 5.687992 7.676060 4.065686 2.128541 6.064640 6.375988 6.839442 4.372623 4.698680 7.127846 8.960484 6.506249 3.221061 2.740202 8.086135 9.971142 5.125143 1.102260 5.911151 7.346216 7.584918 6.076385 7.246177 6.078462 8.910501 9.495157 7.571062 8.170448 9.115919 7.925757 10.248302 9.708485 10.919937 4.881023 5.660011 5.943343 1.809629 0.000000 3.582331 2.669098 5.705812 7.360772 4.055287 2.127218 6.069775 6.382705 6.463904 4.379969 4.698998 6.861084 8.455945 6.519403 3.235472 2.723427 8.025192 9.534087 5.109670 1.102040 6.119661 7.441961 7.086895 5.513128 6.737339 5.945173 8.190551 9.027629 7.587959 8.319625 8.949663 7.908954 9.993175 9.251743 10.377033 4.858275 5.922765 5.654296 1.811185 1.785696 0.000000 0.6227283 0.1775503 0.1459189 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11463 LenP2D= 36134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.40D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -930.529816031843 -930.235188501185 0.294627530658 -930.839559677245 -0.604371176060 -930.941655822945 -0.102096145700 -930.976732475154 -0.035076652210 -930.988924605158 -0.012192130004 -930.990148264149 -0.001223658991 -930.990228536828 -0.000080272679 -930.990241684631 -0.000013147803 -930.990278897775 -0.000037213144 -930.990277854559 0.000001043216 -930.990279509682 -0.000001655123 -930.990279525703 -0.000000016021 -930.990279607482 -0.000000081779 -930.990279612321 -0.000000004839 -930.990279612640 -0.000000000319 -930.990279612651 -0.000000000011 -930.990279612630 0.000000000020 -930.990279613 18 9.280011357509e+02 -5.431594046982e+03 1.942001109370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13342285e+00 -4.04447741e-01 1.89886399e-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 8 8 7 7 7 7 7 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 0.041642194 0.048496718 0.004475945 -0.029156209 0.014555786 -0.008568448 0.018514241 -0.012839096 0.006042316 0.001762385 -0.002345720 0.004070756 0.003050917 0.012994279 -0.000706419 0.002693943 -0.005291702 0.001080947 -0.037471910 -0.021271202 -0.006537228 0.001161676 0.000049529 0.012375622 -0.006357085 -0.003244182 0.008453565 -0.000851794 0.017630859 -0.003676808 -0.034172311 -0.005661452 -0.007610359 0.012987462 0.005145576 0.014808616 0.010671051 -0.016250736 0.000973279 0.028590469 -0.006935193 0.006463828 -0.030869155 -0.037253236 -0.002943029 0.030265603 -0.012551353 0.008670814 0.007862428 0.011075489 0.000117393 0.003111262 -0.005646193 -0.011918615 -0.003281836 -0.005010633 -0.000216218 -0.014869562 0.006344272 -0.004158603 0.004656473 0.007851420 -0.002455998 0.006193901 -0.003248011 0.001322422 0.003843418 -0.004759719 -0.002613040 -0.008676096 0.008380274 -0.007960776 -0.007308896 0.008023992 -0.008074617 -0.008824292 -0.003892028 0.002311078 -0.004594562 0.010326602 -0.009596036 0.002752516 0.005621831 0.005248286 0.002486552 -0.003069470 0.001436407 0.001613452 -0.005595885 0.001822877 0.005198224 0.000683536 -0.003987702 -0.000406890 0.005769483 0.003430466 0.000042857 -0.002478438 0.005532280 -0.005191410 -0.003433988 -0.002452144 0.004745756 -0.000770080 -0.004862546 -0.000679010 0.007358008 -0.000962808 -0.001050680 -0.005764502 0.003507574 0.000338863 -0.006401561 -0.002357617 0.007467320 -0.005028860 0.002333475 -0.004755284 0.004611942 0.002060382 -0.003135980 0.003823643 -0.004879317 0.048496718 0.011835887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.015974689724 -931.015990245633 -0.000015555909 -931.015989535196 0.000000710437 -931.015990344162 -0.000000808966 -931.015990383660 -0.000000039498 -931.015990387315 -0.000000003655 -931.015990388072 -0.000000000758 -931.015990388110 -0.000000000038 -931.015990388135 -0.000000000025 -931.015990388 9 9.266459246302e+02 -5.387000024469e+03 1.920637100295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751417 -18.746079 -14.084385 -14.069069 -14.062479 -14.013854 -13.989873 -10.042904 -10.025518 -9.986918 -9.980322 -9.957368 -9.951157 -9.932795 -9.930100 -9.925100 -9.921970 -9.913391 -9.887322 -9.879513 -0.988567 -0.966802 -0.955546 -0.897256 -0.861528 -0.842639 -0.830146 -0.733826 -0.700767 -0.686378 -0.672622 -0.654973 -0.648629 -0.606667 -0.596709 -0.583567 -0.559222 -0.550477 -0.527631 -0.510341 -0.486440 -0.463104 -0.453839 -0.441678 -0.435220 -0.430522 -0.411113 -0.408976 -0.408154 -0.405336 -0.393554 -0.390700 -0.380384 -0.376909 -0.372919 -0.360844 -0.354693 -0.348880 -0.346614 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2.088067 1.869962 1.970176 2.309709 2.227038 2.597809 1.943105 2.207392 2.734495 2.466695 1.908902 2.064536 2.187201 3.298709 2.042966 2.925610 2.314153 2.115201 2.105394 2.243840 2.194668 2.210765 2.225428 2.322957 2.187345 2.634844 2.560478 2.580478 2.622139 2.490496 2.893108 2.706959 2.741970 2.688452 2.750557 2.770763 2.822976 2.965694 2.894544 2.819228 2.756324 2.953684 2.822627 2.682904 2.629548 2.953338 2.825099 2.893890 2.720364 2.615280 2.775357 2.548976 2.571717 2.653095 2.575482 2.641919 2.705205 2.712441 2.726848 2.573482 2.865869 2.793124 2.754614 2.688298 2.827134 2.994964 2.853353 2.839761 2.905630 2.961761 2.767236 3.121477 3.880572 4.016460 3.912152 3.998386 4.080940 5.188023 5.219782 57.403018 57.401902 57.399597 57.402705 57.407390 57.393163 57.410594 57.395278 57.399021 57.383195 57.383523 57.383043 57.397642 80.073566 80.071540 80.072167 80.072043 80.069472 105.844625 105.842310 9.266459246302D+02 PT5499S 2017-04-30T17:33:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N 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 -0.251978 -0.242203 -0.117581 -0.046455 -0.148105 -0.214600 -0.054310 -0.444570 -0.355049 0.100500 0.065544 -0.309405 -0.323203 -0.255303 0.185454 0.201573 -0.744308 -0.744175 -0.627000 -0.623812 0.276241 0.227688 0.232030 0.214937 0.203217 0.211643 0.186042 0.232256 0.272262 0.231527 0.222921 0.220475 0.232316 0.222595 0.223536 0.269716 0.248615 0.248154 0.270413 0.251447 0.250956 0.00000 -14.01385 -13.98987 -10.04290 -10.02552 -9.98692 -9.98032 -9.95737 -9.95116 -9.93279 -9.93010 -9.92510 -9.92197 -9.91339 -9.88732 -9.87951 -0.98857 -0.96680 -0.95555 -0.89726 -0.86153 -0.84264 -0.83015 -0.73383 -0.70077 -0.68638 -0.67262 -0.65497 -0.64863 -0.60667 -0.59671 -0.58357 -0.55922 -0.55048 -0.52763 -0.51034 -0.48644 -0.46310 -0.45384 -0.44168 -0.43522 -0.43052 -0.41111 -0.40898 -0.40815 -0.40534 -0.39355 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85918 0.96889 0.87274 1.12348 1.19943 1.05530 0.32143 0.35934 0.39554 1.13251 0.85919 0.97202 0.85998 1.06480 1.25019 1.06755 0.26669 0.39716 0.39860 1.15924 0.83093 0.83301 0.71647 0.99246 0.97997 1.10337 0.08597 0.04862 0.39295 1.15937 0.83096 0.82577 0.75326 0.91212 0.96498 1.13867 0.06771 0.11965 0.33153 1.15913 0.83109 0.82207 0.70316 0.97992 0.96368 1.15981 0.07434 0.05260 0.40259 1.15926 0.83098 0.82657 0.72439 0.96172 0.96684 1.13614 0.06465 0.12932 0.42627 1.15981 0.83026 0.88733 0.77144 0.98002 1.02759 0.90158 0.05696 0.17617 0.30246 1.17435 0.81413 0.74034 0.65133 0.73939 0.96582 0.92616 0.06852 0.18938 0.12641 1.17434 0.81421 0.73402 0.63473 0.82663 0.92877 0.87622 0.06327 0.19700 0.12507 1.17412 0.81406 0.74508 0.34816 0.83962 0.90313 0.91791 -0.06675 -0.05217 0.23409 1.17425 0.81404 0.76428 0.31955 0.87177 0.88448 0.84760 0.01152 0.04402 0.20449 1.17434 0.81424 0.73250 0.63340 0.93278 0.77936 0.91321 0.15253 0.05813 0.15865 1.17436 0.81427 0.73445 0.61382 0.86218 0.89263 0.86673 0.13278 0.09282 0.14738 1.17439 0.81420 0.77924 0.43000 0.87899 0.87360 0.82075 0.12151 0.10741 0.21220 1.17448 0.81397 0.78655 0.20367 0.82819 0.90754 0.77219 0.04961 0.10605 0.16519 1.17443 0.81441 0.78642 0.15709 0.85812 0.84255 0.80434 0.07187 0.11775 0.16270 1.17426 0.81434 0.72727 0.67414 0.89066 0.91620 0.89689 0.16963 0.21476 0.19139 1.17426 0.81434 0.72730 0.67722 0.91075 0.86741 0.92539 0.21490 0.12919 0.23197 1.17423 0.81436 0.73596 0.70935 0.83487 0.89934 0.96091 0.13612 0.13313 0.21238 1.17424 0.81434 0.73554 0.70361 0.98826 0.73818 0.96616 0.18665 0.07419 0.22042 0.50962 0.23066 0.51224 0.25750 0.51704 0.27132 0.51226 0.24546 0.51316 0.29381 0.51439 0.22952 0.51296 0.29564 0.51754 0.27172 0.51097 0.22046 0.50946 0.26784 0.51252 0.28354 0.50916 0.28002 0.50909 0.26292 0.51293 0.28266 0.50924 0.27981 0.50332 0.22644 0.50898 0.24269 0.50908 0.24344 0.50423 0.22916 0.50846 0.24030 0.50839 0.24056 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 O O N N N N N 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 -0.287841 -0.268700 -0.142984 -0.104023 -0.148377 -0.226154 -0.093631 -0.395808 -0.374255 0.142746 0.064003 -0.349142 -0.331412 -0.212279 0.192554 0.210328 -0.669551 -0.672733 -0.610638 -0.601600 0.259724 0.230262 0.211644 0.242281 0.193035 0.256085 0.191401 0.210741 0.268569 0.222708 0.203942 0.210821 0.227989 0.204403 0.210948 0.270239 0.248330 0.247481 0.266605 0.251242 0.251047 0.00000 1.21087811e+00 -6.78107610e-01 -1.85062730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0777 -1.7236 -0.4704 3.5587 -125.8111 -120.1826 -119.3330 1.2433 -4.1139 -0.5870 -4.0355 1.5930 2.4425 1.2433 -4.1139 -0.5870 32.1020 15.0766 10.5379 -5.7165 -40.1317 -5.1967 -16.7663 -2.3437 5.4668 -7.2412 -7649.7115 -1987.0002 -432.8130 326.0894 -19.0470 -96.0196 -98.3040 111.0190 -84.8527 -1570.6128 -1293.2729 -407.1109 12.5169 39.9718 -3.0919 0 -931.0159904 5.405E-9 2.645E-5 -3.0003175,1.1843534,1.8159641,0.9243411,-3.0585715,-0.4364268 C01 [X(C13H21N5O2)] 1.2108781 -0.6781076 -0.1850627 @ -0.000056028 -0.000028682 0.000002685 0.000034807 -0.000010753 0.000022828 0.000037236 0.000025911 0.000056297 0.000031736 -0.000004520 0.000082203 -0.000020396 -0.000027232 -0.000006465 -0.000022961 0.000023347 0.000007849 -0.000010519 0.000009215 0.000051124 0.000013140 -0.000003633 -0.000045238 -0.000105093 -0.000032148 -0.000004499 -0.000031661 -0.000021543 0.000006632 0.000012490 0.000001136 -0.000043341 -0.000051645 0.000060245 -0.000039170 0.000045879 -0.000030344 -0.000043845 -0.000025087 -0.000016304 -0.000037479 0.000114861 0.000039181 -0.000000554 -0.000049980 0.000002205 -0.000037507 0.000033061 0.000028401 0.000030062 -0.000024363 -0.000013540 -0.000011803 0.000031757 0.000024294 0.000013101 0.000000129 -0.000034711 -0.000007789 0.000012916 0.000000746 0.000001860 0.000010563 0.000005826 -0.000000115 0.000014535 0.000003747 0.000004624 0.000010650 0.000002215 0.000011810 0.000003867 -0.000012374 -0.000002504 -0.000002960 0.000003741 -0.000008850 -0.000011121 0.000001614 0.000002830 0.000008636 -0.000003683 -0.000004007 0.000007068 0.000007145 0.000010534 -0.000004277 -0.000010355 -0.000009396 -0.000006244 0.000000317 -0.000010497 -0.000003583 -0.000012933 -0.000013382 -0.000006629 0.000015705 0.000002963 0.000021473 0.000004409 0.000000035 0.000006922 0.000005955 -0.000000840 -0.000004103 -0.000006851 0.000003344 -0.000006316 -0.000004736 0.000006600 -0.000002240 -0.000008011 0.000007239 -0.000002833 0.000005133 -0.000004633 0.000002900 0.000012340 0.000006281 -0.000006587 -0.000000475 0.000001015 258.17139999999984 AuxInfo=1/0/N:17,18,19,20,12,13,9,8,14,10,11,15,16,7,5,6,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNNN2CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s3;s5s7s10;s4;s4;s3s7;s1s6s10;s2s5s6;s12;s13;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000028329 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H21N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.17139999999984 0 1 AuxInfo=1/0/N:17,18,19,20,12,13,9,8,14,10,11,15,16,7,5,6,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNNN2CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s3;s5s7s10;s4;s4;s3s7;s1s6s10;s2s5s6;s12;s13;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24078.inp" -scrdir="/scratch/" chk=000028329-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 000028329 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000046 0.087755 0.026979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.082700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.7009913494 242 564 242 75 75 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 41 41 41 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 0 258.17139999999984 AuxInfo=1/0/N:17,18,19,20,12,13,9,8,14,10,11,15,16,7,5,6,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNNN2CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s3;s5s7s10;s4;s4;s3s7;s1s6s10;s2s5s6;s12;s13;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716138 0.000000 3.129794 5.461472 0.000000 4.131456 8.311895 3.793104 0.000000 4.202392 2.347065 3.564698 6.956309 0.000000 2.371656 2.345000 3.753899 6.123955 2.417728 0.000000 4.739088 4.816416 2.291812 5.944600 2.476815 4.120919 0.000000 3.177743 6.629700 1.479322 2.473135 4.949616 4.621442 3.719261 0.000000 3.454990 7.102159 2.518771 1.477741 5.595445 5.054695 4.548754 1.550825 0.000000 2.426703 4.093481 1.405286 4.594718 2.440531 2.376465 2.313295 2.572738 3.318289 0.000000 3.697545 3.588692 2.234639 5.806708 1.386475 2.742352 1.388028 3.676889 4.426510 1.406370 0.000000 3.660621 8.216778 4.456895 1.492575 7.238637 5.915291 6.687245 3.227980 2.472397 4.907889 6.259585 0.000000 5.466213 9.452358 4.938760 1.486059 8.050970 7.349652 6.893231 3.722643 2.487908 5.800736 6.894764 2.492565 0.000000 4.417031 5.744527 1.383843 4.809248 3.515679 4.520297 1.361679 2.568395 3.498325 2.230080 2.161331 5.690510 5.745490 0.000000 1.273106 3.695691 2.592437 4.744322 2.930401 1.437925 3.683863 3.232878 3.714069 1.440164 2.506446 4.611601 6.027933 3.650658 0.000000 3.709574 1.263768 4.199368 7.129764 1.414192 1.427770 3.739062 5.374684 5.896087 2.830198 2.422619 7.123422 8.289223 4.546715 2.565785 0.000000 4.748992 9.441289 5.593738 2.525271 8.503451 7.101825 7.880588 4.238115 3.782247 6.129171 7.501840 1.540027 3.202696 6.802611 5.800130 8.360790 0.000000 6.496454 10.197146 5.229164 2.524247 8.519380 8.209625 6.951952 4.084694 3.157483 6.337576 7.254048 3.825491 1.540643 5.715200 6.866673 8.987302 4.329362 0.000000 5.678558 2.831236 4.702062 8.233191 1.476172 3.782418 2.963128 6.159287 6.819653 3.789604 2.485218 8.630644 9.246323 4.269333 4.406451 2.500503 9.908074 9.573466 0.000000 2.811289 2.721332 5.059234 6.831984 3.744868 1.481473 5.602364 5.692921 5.972749 3.750794 4.222499 6.315607 8.048531 5.952237 2.499703 2.455275 7.391868 9.092802 4.955721 0.000000 2.653294 6.589336 2.102496 2.651493 5.182528 4.430601 4.344279 1.101666 2.176878 2.776957 4.046707 2.904166 4.092554 3.343772 3.014672 5.376129 3.717970 4.677065 6.495677 5.314261 0.000000 4.227325 7.506642 2.108039 2.778037 5.657276 5.602949 4.023917 1.103055 2.186697 3.421566 4.310631 3.777052 3.817608 2.706849 4.248741 6.244669 4.523849 3.783846 6.733846 6.723414 1.790520 0.000000 4.378922 7.503312 2.828160 2.124803 5.812101 5.659471 4.463019 2.178746 1.105249 3.762414 4.604301 3.381703 2.522059 3.402130 4.418727 6.303858 4.631117 2.758221 6.878264 6.690985 3.081752 2.470819 0.000000 2.824871 6.367648 2.686742 2.162178 5.117399 4.320048 4.548330 2.181131 1.114068 2.997083 4.137026 2.595997 3.091947 3.769197 3.094255 5.226953 4.095782 4.024470 6.401775 5.129439 2.574393 3.091869 1.787465 0.000000 3.963976 8.339568 5.088587 2.158772 7.548437 6.099139 7.201402 4.023645 2.967651 5.368205 6.682142 1.118269 2.669327 6.308967 4.930563 7.323957 2.188594 4.182839 8.937321 6.351249 3.809027 4.673721 3.735489 2.762989 0.000000 2.628812 7.284292 3.903300 2.114442 6.424102 4.952228 6.114420 2.864286 2.499793 4.135529 5.530624 1.105451 3.402045 5.239033 3.666090 6.211686 2.172470 4.629388 7.856481 5.317265 2.289166 3.619777 3.572230 2.392995 1.775412 0.000000 5.565271 9.269756 5.189058 2.163913 7.970264 7.270153 6.974501 4.191794 2.720261 5.889208 6.910720 2.946262 1.119454 5.960086 6.061729 8.165099 3.911652 2.189647 9.130916 7.924893 4.647247 4.466376 2.576453 2.987203 2.720444 3.773782 0.000000 5.992428 10.227586 5.838391 2.100210 8.951465 8.045024 7.891529 4.526721 3.400849 6.648466 7.822966 2.545978 1.105095 6.730063 6.721016 9.086856 2.764302 2.162229 10.201224 8.604583 4.688739 4.602332 3.599141 3.916401 2.621390 3.619639 1.780545 0.000000 5.300900 6.805392 2.171245 4.926252 4.535361 5.597394 2.169567 2.880969 3.757767 3.271979 3.216839 6.007394 5.691972 1.087464 4.658877 5.622571 7.011064 5.373181 5.128544 7.016052 3.768305 2.599054 3.451150 4.279401 6.686689 5.717195 5.993659 6.685304 0.000000 4.862375 9.504972 5.385071 2.784245 8.440074 7.179949 7.664524 3.995280 3.925583 6.035750 7.377924 2.183358 3.643445 6.534624 5.834154 8.387886 1.104112 4.470512 9.814583 7.572836 3.378532 4.094459 4.779388 4.425052 3.106650 2.519047 4.527411 3.340377 6.671014 0.000000 5.733553 10.380069 6.322592 2.825865 9.362619 8.055912 8.585059 4.911730 4.259737 6.971915 8.310085 2.207241 2.965825 7.442777 6.739334 9.283687 1.105547 3.991015 10.737389 8.375656 4.566297 5.058015 4.919978 4.666534 2.574541 3.108205 3.703016 2.195234 7.534759 1.785928 0.000000 4.855313 9.553070 6.254107 3.475855 8.871385 7.217172 8.522987 5.005281 4.597644 6.590055 7.992243 2.185831 4.164568 7.539918 6.030584 8.557850 1.106029 5.388242 10.317393 7.286656 4.334663 5.411759 5.521488 4.706044 2.508594 2.508483 4.724089 3.658005 7.854667 1.795384 1.784997 0.000000 6.739501 10.595003 5.402248 2.781054 8.867252 8.552402 7.199039 4.143615 3.572356 6.603325 7.551526 3.998332 2.182614 5.883998 7.154368 9.356943 4.175379 1.103968 9.934001 9.445870 4.609505 3.623471 3.361454 4.567154 4.576861 4.768061 3.106625 2.500411 5.456241 4.073406 3.820178 5.271263 0.000000 6.361826 9.660433 4.647799 2.828476 7.845934 7.819101 6.126517 3.732762 2.911022 5.808917 6.564581 4.283802 2.206208 4.923383 6.527257 8.447758 5.029509 1.105787 8.795848 8.833909 4.539179 3.384792 2.190569 3.798822 4.669110 4.897779 2.578315 3.099783 4.504712 5.097175 4.872850 6.086955 1.787836 0.000000 7.464051 11.099766 6.251023 3.474289 9.440099 9.151619 7.864727 5.163292 4.134324 7.329241 8.199937 4.637983 2.188389 6.666747 7.843503 9.912054 5.047692 1.105975 10.452667 10.003643 5.765499 4.869366 3.633837 4.889831 4.813549 5.534696 2.505635 2.505036 6.278978 5.292470 4.513398 6.057310 1.796265 1.783129 0.000000 6.101866 2.316387 5.600002 9.011980 2.090268 3.937662 4.031926 7.019610 7.625734 4.530795 3.367315 9.280218 10.048131 5.304347 4.863126 2.517250 10.561646 10.477554 1.099505 4.846703 7.261677 7.671057 7.748209 7.098401 9.517154 8.452878 9.883110 10.970640 6.201442 10.513241 11.427279 10.881505 10.865766 9.737180 11.351720 0.000000 6.141782 3.587024 4.853723 8.568250 2.123533 4.407743 2.939071 6.319594 7.180942 4.124084 2.791327 9.027331 9.624929 4.248604 4.888444 3.222820 10.215482 9.837227 1.102745 5.617540 6.639092 6.751946 7.237296 6.910033 9.451644 8.244910 9.620052 10.581370 4.993874 10.004854 11.055441 10.661693 10.093411 9.036972 10.750988 1.807421 0.000000 6.145780 3.588956 4.858870 8.263986 2.123447 4.410238 2.944117 6.306796 6.802807 4.122644 2.791161 8.797062 9.132340 4.254248 4.891284 3.224557 10.145293 9.367950 1.102757 5.621929 6.807350 6.835004 6.691049 6.401259 9.046787 8.128376 8.933346 10.138835 5.002613 10.105100 10.895107 10.628610 9.808024 8.519008 10.172499 1.807343 1.791123 0.000000 2.263590 3.799889 5.051974 6.234141 4.507371 2.091451 6.025269 5.398875 5.576480 3.910816 4.701559 5.531148 7.459499 6.135979 2.489378 3.364271 6.514165 8.609139 5.834222 1.099555 4.884605 6.449039 6.411040 4.737651 5.536032 4.527956 7.378290 7.905954 7.147754 6.748133 7.505330 6.315516 8.931218 8.476492 9.510716 5.841702 6.454537 6.453896 0.000000 3.557623 2.700375 5.687992 7.676060 4.065687 2.128541 6.064640 6.375988 6.839443 4.372624 4.698680 7.127847 8.960485 6.506249 3.221061 2.740202 8.086135 9.971142 5.125143 1.102260 5.911151 7.346216 7.584919 6.076384 7.246177 6.078462 8.910501 9.495157 7.571062 8.170448 9.115919 7.925757 10.248302 9.708485 10.919937 4.881024 5.660011 5.943343 1.809629 0.000000 3.582332 2.669099 5.705812 7.360772 4.055287 2.127218 6.069775 6.382705 6.463904 4.379970 4.698998 6.861084 8.455945 6.519403 3.235473 2.723428 8.025192 9.534087 5.109671 1.102041 6.119661 7.441961 7.086895 5.513128 6.737338 5.945173 8.190551 9.027629 7.587959 8.319625 8.949663 7.908954 9.993175 9.251743 10.377033 4.858276 5.922766 5.654297 1.811185 1.785697 0.000000 C13H21N5O2 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 0 258.17139999999984 AuxInfo=1/0/N:17,18,19,20,12,13,9,8,14,10,11,15,16,7,5,6,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNNN2CCC3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s3;s5s7s10;s4;s4;s3s7;s1s6s10;s2s5s6;s12;s13;s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6227283 0.1775503 0.1459189 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= 13203 NPrTT= 66913 LenC2= 11463 LenP2D= 36134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.40D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -930.561196409924 -930.108209630165 0.452986779759 -930.751241502880 -0.643031872714 -931.001646000680 -0.250404497800 -931.005047388860 -0.003401388180 -931.015304342291 -0.010256953431 -931.015853096827 -0.000548754536 -931.015968057012 -0.000114960186 -931.015996288894 -0.000028231882 -931.015999051691 -0.000002762798 -931.016034074404 -0.000035022713 -931.016033830629 0.000000243776 -931.016034496392 -0.000000665763 -931.016034546854 -0.000000050463 -931.016034583148 -0.000000036294 -931.016034585187 -0.000000002039 -931.016034585344 -0.000000000156 -931.016034585393 -0.000000000049 -931.016034585372 0.000000000021 -931.016034585 19 9.266456881011e+02 -5.386999412727e+03 1.920636698691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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=439469298. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.81D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.16D+02 2.79D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.91D-01 6.47D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.31D-04 1.46D-03. 72 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.17D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.41D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.59D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.367 0.684 201.273 11.869 4.016 118.161 402.573 -17.380 389.117 37.661 11.283 196.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3519.500S Thu May 4 00:27:27 2017 -18.75143 -18.74608 -14.08439 -14.06908 -14.06249 -14.01385 -13.98985 -10.04292 -10.02553 -9.98693 -9.98032 -9.95738 -9.95116 -9.93280 -9.93010 -9.92510 -9.92197 -9.91339 -9.88733 -9.87951 -0.98857 -0.96681 -0.95555 -0.89726 -0.86153 -0.84264 -0.83015 -0.73383 -0.70077 -0.68638 -0.67263 -0.65498 -0.64863 -0.60667 -0.59671 -0.58357 -0.55922 -0.55048 -0.52764 -0.51034 -0.48644 -0.46311 -0.45385 -0.44168 -0.43522 -0.43052 -0.41111 -0.40898 -0.40816 -0.40534 -0.39356 -0.39070 -0.38039 -0.37691 -0.37292 -0.36085 -0.35469 -0.34888 -0.34662 -0.34635 -0.34064 -0.33731 -0.32194 -0.31414 -0.30996 -0.29575 -0.29099 -0.28254 -0.25255 -0.24990 -0.23995 -0.23536 -0.21782 -0.20139 -0.16396 -0.07697 -0.03072 -0.01661 0.06314 0.06727 0.06969 0.07334 0.07804 0.08305 0.08979 0.09454 0.09727 0.10355 0.11249 0.11390 0.12294 0.12510 0.12594 0.13688 0.14165 0.14395 0.15290 0.15613 0.16313 0.16849 0.17029 0.17332 0.17521 0.17659 0.18024 0.18394 0.18672 0.18817 0.19194 0.19705 0.20291 0.20763 0.21910 0.21993 0.23463 0.23946 0.24024 0.24692 0.25309 0.25369 0.26550 0.27173 0.27535 0.28112 0.28529 0.29263 0.29710 0.30421 0.30532 0.31039 0.31077 0.32723 0.33486 0.33606 0.34385 0.35480 0.36331 0.37769 0.37849 0.38166 0.39709 0.39755 0.40324 0.41213 0.41332 0.41961 0.43790 0.44467 0.44995 0.45468 0.46434 0.47844 0.48532 0.49687 0.50161 0.52448 0.53171 0.53347 0.55558 0.57959 0.59508 0.60153 0.62488 0.63111 0.65156 0.67598 0.68941 0.72914 0.74325 0.75509 0.77514 0.78365 0.79781 0.80915 0.82294 0.83321 0.85128 0.85383 0.86070 0.87754 0.89007 0.89925 0.90937 0.92041 0.93733 0.94925 0.95275 0.96664 0.97531 0.99663 0.99863 1.03446 1.05250 1.05593 1.06412 1.06842 1.08006 1.08646 1.09676 1.10970 1.11571 1.12772 1.13149 1.15526 1.16191 1.17744 1.18738 1.22106 1.24266 1.25150 1.26894 1.28724 1.31809 1.36916 1.40135 1.41716 1.44814 1.47231 1.51853 1.55153 1.67662 1.74417 22.31286 22.39164 22.47123 22.49832 22.52859 22.55376 22.55850 22.56193 22.58966 22.62400 22.63960 22.65585 22.70431 31.46419 31.48754 31.49763 31.53724 31.55603 41.54880 41.56907 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 O O N N N N N 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 -0.287716 -0.268645 -0.142950 -0.103904 -0.148120 -0.225944 -0.093654 -0.396013 -0.374221 0.142786 0.063901 -0.349294 -0.331421 -0.212364 0.192388 0.209955 -0.669544 -0.672759 -0.610675 -0.601743 0.259816 0.230282 0.211651 0.242259 0.193031 0.256135 0.191421 0.210752 0.268626 0.222704 0.203938 0.210830 0.227990 0.204421 0.210970 0.270269 0.248330 0.247490 0.266663 0.251275 0.251087 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 O O N N N N N C C C C C C C C C C C C C -0.287716 -0.268645 -0.142950 -0.103904 -0.148120 -0.225944 -0.093654 0.094084 0.079689 0.142786 0.063901 0.099871 0.070752 0.056263 0.192388 0.209955 -0.032074 -0.029379 0.155415 0.167282 0.00000 -1.22447933e+00 -6.74825422e-01 8.10885616e-02 2.40367051e+02 6.83976445e-01 2.01273227e+02 1.18692114e+01 4.01624930e+00 1.18161195e+02 -6.1097 -0.0006 0.0006 0.0007 4.3449 8.9990 21.9898 33.9598 36.6782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1225 33.9456 36.6405 68.3470 73.8700 84.1919 89.2489 95.6510 112.5268 122.1734 144.2495 159.0710 164.6962 206.8888 214.7369 241.6277 269.8469 289.7496 292.6192 294.9480 321.0464 347.8799 370.7208 379.9344 401.1703 407.3519 432.1056 446.2736 470.6674 493.2706 539.7811 613.6884 639.3500 669.0791 704.3412 722.0706 744.5771 760.4368 777.3824 784.2762 795.5307 803.4080 811.7353 909.5256 915.2932 958.2405 991.5791 1008.5863 1037.9624 1047.4407 1049.9435 1073.1861 1079.3663 1084.5032 1109.1604 1129.9784 1132.0774 1146.3072 1165.9665 1190.1466 1208.5595 1219.4524 1225.9840 1242.0678 1265.1751 1279.3094 1293.3344 1298.2765 1302.5033 1320.6049 1344.7815 1362.7659 1369.3940 1376.4359 1382.4314 1386.7683 1390.2485 1410.8036 1423.7071 1427.1474 1455.1394 1462.0877 1464.4206 1472.8284 1473.8220 1475.3846 1478.3890 1479.1968 1480.6511 1483.1045 1489.0500 1495.4166 1503.8745 1569.2438 1611.8050 1643.9866 2859.3743 2876.3579 2919.8291 2981.3192 2981.6661 3008.5015 3013.4138 3032.6341 3035.4115 3040.1075 3041.3178 3073.2452 3075.0596 3088.6934 3090.4762 3098.1054 3105.1138 3111.5784 3140.2985 3140.6434 3239.7201 3.5560 4.3039 4.4607 2.7768 2.6768 2.2397 1.1171 3.0387 4.5900 1.1152 2.4447 3.1425 2.6771 1.6458 1.7306 2.0427 2.4662 2.4975 3.3676 3.1774 3.2502 3.4637 4.8040 5.8086 5.2295 3.7428 7.4975 2.7963 3.6181 4.1715 5.7675 4.4194 5.8961 8.7167 10.7970 3.7229 9.2225 2.8649 1.4386 2.3311 1.1438 1.3969 1.6074 3.3969 2.1381 6.1758 2.2412 2.9496 3.7151 1.8702 3.1365 2.6877 1.9110 2.1185 1.8768 1.3015 1.3017 1.7244 2.0311 3.9021 2.2921 2.3423 2.6675 2.1535 4.8825 1.1776 1.2302 4.5991 1.4402 1.4226 2.4726 1.3203 3.0731 1.4322 1.2644 1.2435 1.2922 1.6052 1.5151 1.3421 1.4246 1.0644 1.0831 1.0722 1.0754 1.1729 1.0446 1.0794 1.0445 1.0690 1.0735 1.0992 2.4958 8.1632 10.8168 9.9207 1.0721 1.0714 1.0684 1.0357 1.0356 1.0335 1.0328 1.0876 1.0896 1.0797 1.0713 1.0983 1.0980 1.1003 1.1004 1.1025 1.1021 1.1064 1.1024 1.1013 1.0987 0.0009 0.0029 0.0035 0.0076 0.0086 0.0094 0.0052 0.0164 0.0342 0.0098 0.0300 0.0468 0.0428 0.0415 0.0470 0.0703 0.1058 0.1235 0.1699 0.1629 0.1974 0.2470 0.3890 0.4940 0.4959 0.3659 0.8248 0.3281 0.4722 0.5980 0.9901 0.9806 1.4200 2.2991 3.1559 1.1436 3.0124 0.9761 0.5122 0.8448 0.4265 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