Gaussian 09 GINC-KIMIK2028 CBGUSER 000297463 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,3,4,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:13.3,14.2/rA:38ON2CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s2s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19649.inp" -scrdir="/scratch/" chk=000297463.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 000297463 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 2 38 15 5 6 7 16 5 8 9 17 18 19 10 20 21 11 22 23 13 24 25 14 26 27 12 28 29 12 30 31 32 33 15 34 35 15 36 37 1.3987 1.0115 1.3021 1.542 1.5435 1.5425 1.1181 1.5405 1.542 1.5429 1.1182 1.1069 1.1069 1.535 1.1061 1.1052 1.5345 1.106 1.1061 1.5334 1.1072 1.1074 1.5333 1.1076 1.1059 1.5352 1.1058 1.1068 1.5353 1.1067 1.1057 1.1055 1.1068 1.511 1.1101 1.1108 1.5071 1.1119 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 18 3 3 3 10 10 20 3 3 3 11 11 22 4 4 4 13 13 24 4 4 4 14 14 26 6 6 6 12 12 28 7 7 7 12 12 30 10 10 10 11 11 32 8 8 8 15 15 34 9 9 9 15 15 36 2 2 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 38 15 6 7 16 7 16 16 8 9 17 9 17 17 4 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 15 36 37 36 37 37 13 14 14 102.2464 113.7254 110.149 111.2658 108.73 110.0234 108.2072 108.3857 111.1933 110.2323 108.7235 109.6122 108.5764 108.4384 112.9806 109.6094 109.4603 109.5928 109.6452 105.2645 111.0496 109.9134 110.095 109.7371 109.7762 106.1511 111.0982 109.9068 109.9069 109.9858 109.7597 106.0593 111.4402 109.9619 109.9903 109.6874 109.6609 105.9518 111.4915 109.9338 110.2269 109.5251 109.4909 106.0224 111.364 109.8254 109.7923 109.9151 109.7383 106.0672 111.2405 109.8474 109.8661 109.7587 109.9262 106.0706 111.1633 109.9924 109.7056 110.0075 109.7007 106.1464 110.8275 110.5369 109.9338 108.4982 111.1944 105.7247 111.4547 109.8861 110.543 110.2902 108.8703 105.6323 116.7415 126.635 116.6156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 38 1 1 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 8 8 8 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 34 34 35 35 9 9 36 36 37 37 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 2 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 13 14 4 18 19 4 18 19 4 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 18 19 3 18 19 3 18 19 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 2 14 2 14 2 14 2 13 2 13 2 13 178.9701 178.943 0.0009 167.1179 44.5873 -70.3927 -70.594 166.8754 51.8954 48.7037 -73.827 171.193 179.7246 58.1048 -58.4833 56.7061 -64.9137 178.4982 -61.5405 176.8396 60.2516 -179.2301 58.8086 -57.5539 -56.8694 -178.8308 64.8067 61.2671 -60.6942 -177.0567 -70.6787 51.8612 166.9352 167.5464 -69.9137 45.1604 48.806 171.3459 -73.5801 179.3837 57.5331 -58.7797 -58.4811 179.6683 63.3554 59.8114 -62.0392 -178.3521 -179.6476 58.6922 -57.8289 57.6451 -64.0151 179.4638 -60.733 177.6068 61.0857 -56.1742 -178.1682 65.5737 65.5487 -56.4454 -172.7035 -178.1522 59.8538 -56.4043 56.4086 -65.3203 178.3619 178.324 56.5951 -59.7227 -65.3535 172.9176 56.5998 53.2432 -67.0884 176.5706 175.2526 54.921 -61.42 -68.7839 170.8845 54.5435 -51.9571 -174.5302 69.2664 69.9397 -52.6334 -168.8368 -174.2007 63.2262 -52.9772 55.0809 177.1717 -66.428 177.0231 -60.8861 55.5142 -66.6983 55.3925 171.7928 -55.145 -177.227 66.3668 66.6356 -55.4465 -171.8527 -177.0634 60.8545 -55.5517 131.8146 -49.135 -106.648 72.4025 9.2165 -171.7331 -132.4393 48.6175 -10.0985 170.9583 105.3675 -73.5757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8395 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.33D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00299 0.00336 0.00477 0.00488 0.00519 0.00562 0.00575 0.01121 0.01394 0.01793 0.01867 0.02102 0.02567 0.03156 0.03503 0.03612 0.03694 0.03826 0.03964 0.04152 0.04280 0.04383 0.04491 0.04730 0.04752 0.04773 0.04821 0.04845 0.04925 0.05024 0.05458 0.05514 0.05659 0.05915 0.06009 0.06402 0.06481 0.07683 0.08029 0.08066 0.08136 0.08189 0.08233 0.08264 0.08342 0.08424 0.08595 0.08736 0.08947 0.09034 0.09196 0.09905 0.12022 0.12099 0.12348 0.12597 0.14195 0.14598 0.15709 0.16033 0.16719 0.17566 0.17911 0.20837 0.21604 0.22875 0.25054 0.27028 0.27213 0.27370 0.27489 0.27689 0.27822 0.28190 0.28456 0.28698 0.28828 0.29055 0.29094 0.30658 0.31212 0.31407 0.31851 0.32411 0.32525 0.32598 0.32661 0.32764 0.32869 0.32905 0.32936 0.32939 0.32947 0.32955 0.32981 0.33010 0.33021 0.33046 0.33053 0.33078 0.33109 0.33238 0.33548 0.35250 0.47028 0.49816 0.73985 RFO step: Lambda=-1.31177909D-08. 1 2 3 0.00173572 0.00000129 0.00000000 0.00000075 0.00000001 0.00000001 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 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.80559 1.87306 2.48436 2.93090 2.93274 2.93117 2.10202 2.93026 2.93046 2.93057 2.10244 2.10074 2.10083 2.92286 2.10033 2.09524 2.92564 2.09307 2.10037 2.93400 2.09093 2.09689 2.93590 2.09654 2.09330 2.92349 2.09316 2.09769 2.92292 2.09829 2.09333 2.09289 2.09776 2.86736 2.09884 2.08659 2.86343 2.08244 2.09797 1.76724 1.94071 1.92194 1.96952 1.89748 1.92003 1.87142 1.88026 1.96812 1.92329 1.89659 1.91504 1.88111 1.87691 2.03806 1.89339 1.88918 1.89197 1.89081 1.85189 1.96256 1.89821 1.91331 1.90413 1.92246 1.86015 1.95609 1.92650 1.89735 1.91167 1.90812 1.86157 1.95346 1.93192 1.90217 1.89811 1.90922 1.86687 1.97170 1.90116 1.91743 1.90208 1.90413 1.86420 1.94006 1.92140 1.90742 1.92493 1.90507 1.86322 1.94745 1.90416 1.92041 1.90341 1.92429 1.86196 1.93679 1.92617 1.90429 1.92502 1.90488 1.86508 1.93953 1.89502 1.94283 1.89440 1.91458 1.87563 1.92775 1.94183 1.90103 1.92355 1.89070 1.87742 2.02625 2.21973 2.03695 3.12310 3.14135 -0.02565 3.11870 0.97574 -1.02646 -1.01161 3.12861 1.12641 1.07319 -1.06978 -3.07198 3.13610 1.02524 -1.00230 0.95461 -1.15625 3.09940 -1.08544 3.08689 1.05934 -3.10268 1.04459 -0.99154 -0.94874 -3.08466 1.16239 1.08578 -1.05013 -3.08627 -1.02166 1.12204 3.12436 3.11513 -1.02436 0.97796 1.06273 -3.07675 -1.07444 -3.12750 1.03513 -1.01340 -0.97650 -3.09706 1.13759 1.06236 -1.05819 -3.10673 -3.12871 1.03821 -0.99818 0.97732 -1.13895 3.10785 -1.06418 3.10274 1.06634 -0.97036 -3.10859 1.13347 1.13710 -1.00113 -3.04226 -3.11001 1.03495 -1.00617 0.96710 -1.13720 3.10887 3.11143 1.00713 -1.02999 -1.13781 3.04108 1.00396 0.91652 -1.16580 3.05615 3.05643 0.97412 -1.08712 -1.19350 3.00737 0.94613 -0.90252 -3.04464 1.17194 1.21323 -0.92889 -2.99550 -3.04048 1.10058 -0.96603 0.95916 3.09857 -1.14033 3.09534 -1.04843 0.99585 -1.14606 0.99335 3.03764 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0.00001 0.00000 0.00000 0.00002 0.00001 0.00064 0.00040 0.00067 0.00043 0.00055 0.00032 -0.00083 -0.00056 -0.00078 -0.00051 -0.00094 -0.00067 0.00008 0.00002 -0.00002 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00011 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00007 0.00007 -0.00008 0.00000 -0.00005 -0.00002 0.00005 0.00005 -0.00004 -0.00006 -0.00004 0.00004 -0.00005 -0.00003 0.00006 0.00002 0.00001 -0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00008 -0.00001 0.00006 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00001 0.00005 -0.00008 0.00005 -0.00004 0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00006 0.00001 -0.00001 -0.00002 0.00001 -0.00006 0.00015 0.00006 0.00003 -0.00008 -0.00005 -0.00013 0.00021 0.00000 0.00012 -0.00010 -0.00001 -0.00023 -0.00005 -0.00004 0.00010 -0.00018 -0.00029 0.00012 0.00093 0.00096 0.00095 0.00104 0.00107 0.00106 0.00100 0.00103 0.00102 0.00035 0.00035 0.00034 0.00021 0.00020 0.00020 0.00026 0.00026 0.00025 -0.00032 -0.00029 -0.00029 -0.00018 -0.00015 -0.00015 -0.00024 -0.00021 -0.00021 0.00164 0.00158 0.00158 0.00165 0.00159 0.00159 0.00159 0.00154 0.00154 -0.00029 -0.00029 -0.00023 -0.00023 -0.00023 -0.00017 -0.00024 -0.00024 -0.00018 0.00013 0.00014 0.00022 0.00008 0.00009 0.00017 0.00013 0.00015 0.00022 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00003 0.00000 0.00005 -0.00001 -0.00006 0.00000 -0.00006 -0.00010 -0.00005 -0.00006 -0.00011 -0.00005 -0.00005 -0.00008 0.00002 -0.00005 -0.00008 0.00003 -0.00011 -0.00014 -0.00003 0.00037 0.00035 0.00056 0.00033 0.00032 0.00053 0.00030 0.00028 0.00049 -0.00015 -0.00013 -0.00020 -0.00012 -0.00010 -0.00016 -0.00017 -0.00014 -0.00021 0.00014 0.00010 0.00017 0.00019 0.00015 0.00022 0.00012 0.00008 0.00015 0.00098 0.00061 0.00109 0.00073 0.00086 0.00050 -0.00119 -0.00077 -0.00111 -0.00070 -0.00146 -0.00104 2.80566 1.87308 2.48434 2.93092 2.93271 2.93112 2.10201 2.93026 2.93044 2.93054 2.10244 2.10073 2.10083 2.92284 2.10033 2.09525 2.92561 2.09309 2.10035 2.93389 2.09094 2.09689 2.93581 2.09654 2.09330 2.92349 2.09317 2.09769 2.92290 2.09829 2.09334 2.09290 2.09776 2.86740 2.09886 2.08661 2.86343 2.08248 2.09799 1.76723 1.94073 1.92201 1.96959 1.89740 1.92003 1.87137 1.88023 1.96817 1.92334 1.89654 1.91497 1.88108 1.87695 2.03801 1.89336 1.88924 1.89199 1.89082 1.85188 1.96251 1.89826 1.91330 1.90413 1.92249 1.86014 1.95601 1.92649 1.89742 1.91169 1.90815 1.86154 1.95343 1.93194 1.90221 1.89811 1.90926 1.86679 1.97175 1.90112 1.91743 1.90207 1.90417 1.86416 1.94006 1.92141 1.90743 1.92495 1.90508 1.86317 1.94749 1.90417 1.92041 1.90341 1.92427 1.86191 1.93684 1.92618 1.90428 1.92500 1.90489 1.86502 1.93968 1.89508 1.94286 1.89432 1.91454 1.87549 1.92797 1.94183 1.90115 1.92345 1.89069 1.87719 2.02620 2.21969 2.03705 3.12293 3.14106 -0.02553 3.11964 0.97670 -1.02551 -1.01056 3.12968 1.12747 1.07419 -1.06875 -3.07096 3.13645 1.02559 -1.00196 0.95482 -1.15604 3.09960 -1.08518 3.08714 1.05960 -3.10300 1.04430 -0.99183 -0.94892 -3.08481 1.16225 1.08554 -1.05035 -3.08648 -1.02002 1.12362 3.12594 3.11677 -1.02277 0.97955 1.06432 -3.07522 -1.07290 -3.12778 1.03485 -1.01363 -0.97674 -3.09729 1.13742 1.06212 -1.05843 -3.10691 -3.12857 1.03835 -0.99796 0.97740 -1.13886 3.10801 -1.06405 3.10288 1.06657 -0.97037 -3.10863 1.13348 1.13712 -1.00114 -3.04222 -3.10997 1.03495 -1.00613 0.96709 -1.13725 3.10887 3.11137 1.00703 -1.03003 -1.13787 3.04097 1.00391 0.91647 -1.16588 3.05617 3.05639 0.97404 -1.08709 -1.19360 3.00723 0.94610 -0.90215 -3.04429 1.17250 1.21357 -0.92857 -2.99497 -3.04019 1.10086 -0.96554 0.95901 3.09844 -1.14053 3.09522 -1.04853 0.99569 -1.14623 0.99320 3.03742 -0.96103 -3.10114 1.13815 1.14376 -0.99635 -3.04025 -3.10060 1.04248 -1.00142 2.24382 -0.87547 -1.95657 1.20732 0.08784 -3.03145 -2.25588 0.86058 -0.10305 3.01341 1.94631 -1.22042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.007620 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.988880e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 2 38 15 5 6 7 16 5 8 9 17 18 19 10 20 21 11 22 23 13 24 25 14 26 27 12 28 29 12 30 31 32 33 15 34 35 15 36 37 1.4847 0.9912 1.3147 1.551 1.5519 1.5511 1.1123 1.5506 1.5507 1.5508 1.1126 1.1117 1.1117 1.5467 1.1114 1.1088 1.5482 1.1076 1.1115 1.5526 1.1065 1.1096 1.5536 1.1094 1.1077 1.547 1.1077 1.11 1.5467 1.1104 1.1077 1.1075 1.1101 1.5173 1.1107 1.1042 1.5153 1.102 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 18 3 3 3 10 10 20 3 3 3 11 11 22 4 4 4 13 13 24 4 4 4 14 14 26 6 6 6 12 12 28 7 7 7 12 12 30 10 10 10 11 11 32 8 8 8 15 15 34 9 9 9 15 15 36 2 2 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 38 15 6 7 16 7 16 16 8 9 17 9 17 17 4 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 34 35 34 35 35 15 36 37 36 37 37 13 14 14 101.2555 111.1944 110.1193 112.845 108.7176 110.0096 107.2243 107.7308 112.7648 110.1964 108.6664 109.7237 107.7798 107.5391 116.7722 108.4833 108.2421 108.4017 108.3356 106.1055 112.4466 108.7596 109.6248 109.0984 110.1488 106.5787 112.0757 110.3804 108.7102 109.5305 109.3273 106.6599 111.9252 110.691 108.9864 108.7535 109.3901 106.9637 112.9703 108.9286 109.8604 108.9812 109.0988 106.8109 111.1573 110.088 109.2872 110.2904 109.1524 106.7549 111.5806 109.1003 110.0312 109.0572 110.2536 106.6826 110.9697 110.3613 109.1078 110.2957 109.1413 106.8612 111.1267 108.5764 111.3158 108.5414 109.6975 107.4654 110.452 111.2589 108.9208 110.2115 108.3291 107.5685 116.0956 127.181 116.7086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 1 1 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 8 8 8 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 34 34 35 35 9 9 36 36 37 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 2 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 13 14 4 18 19 4 18 19 4 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 18 19 3 18 19 3 18 19 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 2 14 2 14 2 14 2 13 2 13 2 178.9407 179.9862 -1.4696 178.6886 55.9056 -58.8121 -57.9607 179.2563 64.5386 61.4892 -61.2938 -176.0115 179.6852 58.7421 -57.4275 54.6951 -66.248 177.5824 -62.1913 176.8656 60.696 -177.7706 59.8505 -56.8112 -54.3591 -176.738 66.6003 62.2107 -60.1683 -176.83 -58.5369 64.2884 179.0124 178.4835 -58.6912 56.0328 60.8898 -176.285 -61.561 -179.1924 59.3088 -58.0637 -55.9495 -177.4483 65.1791 60.8689 -60.6299 -178.0025 -179.2616 59.4851 -57.1916 55.9965 -65.2568 178.0665 -60.973 177.7736 61.097 -55.5978 -178.1091 64.9429 65.1508 -57.3605 -174.3086 -178.1902 59.2985 -57.6496 55.4108 -65.1565 178.125 178.2719 57.7046 -59.0139 -65.1914 174.2412 57.5227 52.5126 -66.7953 175.1044 175.1208 55.8128 -62.2874 -68.3823 172.3098 54.2095 -51.7105 -174.4448 67.1471 69.513 -53.2213 -171.6293 -174.2069 63.0588 -55.3493 54.9558 177.5348 -65.3361 177.35 -60.0709 57.0581 -65.6644 56.9147 174.0437 -55.0709 -177.688 65.201 65.5217 -57.0954 -174.2064 -177.6578 59.7251 -57.3859 128.5055 -50.1961 -112.1656 69.1328 4.9836 -173.718 -129.1845 49.3519 -5.8405 172.6959 111.5986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,3,4,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:13.3,14.2/rA:38ON2CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s2s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398687 0.000000 7.483882 6.578986 0.000000 4.964955 4.180027 2.570237 0.000000 6.288009 5.556891 1.542037 1.540549 0.000000 8.707851 7.842302 1.543496 3.908277 2.529819 0.000000 8.033595 7.181048 1.542513 3.166872 2.546104 2.528271 0.000000 4.656626 3.550923 3.165760 1.541994 2.543346 4.422021 4.026141 0.000000 4.016990 3.637839 3.909828 1.542881 2.529378 5.058748 4.428366 2.520979 0.000000 9.942542 8.971401 2.537797 5.097376 3.897605 1.534963 2.958588 5.442916 6.397646 0.000000 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1.780104 0.000000 10.924199 10.020783 3.531445 6.119654 4.730102 2.189990 3.988998 6.559057 7.268135 1.107652 3.512388 2.192876 8.054118 8.658485 8.924441 3.813252 6.347423 4.841147 4.845672 2.500892 2.528187 5.037628 4.224506 6.053696 6.588097 7.314712 7.296782 0.000000 10.043997 8.978661 2.856896 5.403796 4.269012 2.181452 3.398334 5.458546 6.733700 1.110049 2.830632 2.179995 6.899128 7.970613 7.957974 2.632050 5.665563 4.400739 4.770909 3.094455 2.506476 4.225727 4.081835 4.769625 5.484922 6.791328 7.018660 1.779890 0.000000 9.405346 8.214938 2.849931 4.803877 4.290427 3.387028 2.180549 4.770537 6.337267 2.828065 1.110365 2.178728 5.855601 7.221476 7.118289 2.630913 4.581670 4.955064 4.826996 4.068136 4.218775 2.495358 3.096175 3.845762 5.295005 6.782013 6.674472 3.839473 2.656771 0.000000 9.953458 8.886239 3.527390 5.241097 4.767732 3.979885 2.190624 5.615289 6.664104 3.512334 1.107743 2.192207 6.564920 7.509547 7.678690 3.815743 4.704524 5.657158 4.942459 4.211165 5.031524 2.516850 2.506016 4.861179 6.332517 7.306467 6.753023 4.358100 3.840517 1.779381 0.000000 11.409794 10.345770 4.018652 6.498734 5.500229 3.514925 3.520190 6.815159 7.894856 2.193676 2.192572 1.107511 8.080388 9.034878 9.188358 4.196228 6.335207 6.033327 5.679838 3.840664 4.359471 4.353556 3.851509 6.043535 7.187921 8.248966 7.973782 2.539134 2.502644 2.501182 2.535130 0.000000 10.734555 9.842030 3.420520 5.730020 4.629445 2.830641 2.838515 6.433922 6.952359 2.179443 2.179616 1.110088 7.717372 8.172777 8.602827 4.057001 5.508420 5.265759 4.490884 2.654868 3.838850 3.841019 2.669965 5.895844 6.866604 7.368466 6.816100 2.501861 3.092190 3.091784 2.503680 1.781034 0.000000 4.299467 3.072055 4.774978 2.856907 4.284694 6.311744 4.722859 2.177808 3.424728 7.170930 5.816899 7.131493 1.110661 2.904492 2.146552 4.552744 2.626919 4.830621 4.954090 6.757807 6.652162 3.787447 5.233766 2.466549 3.092381 4.096541 4.257855 8.225580 7.085627 5.644156 6.133467 7.932708 7.560489 0.000000 3.948099 2.473699 5.269407 3.534479 4.781183 6.693634 5.637889 2.208201 3.966055 7.541444 6.619891 7.798838 1.104177 3.509703 2.156606 4.745564 3.822728 4.955781 5.665056 7.325333 6.775531 4.872761 6.330211 2.547200 2.507543 4.183734 5.019339 8.556766 7.242571 6.231301 7.136069 8.550321 8.387194 1.785753 0.000000 2.306935 2.692600 6.133794 3.543674 4.745803 7.284016 6.573823 3.980335 2.206716 8.661908 8.072089 8.969108 3.511861 1.101981 2.159666 6.359940 3.836832 4.857275 4.864113 7.323860 7.308700 6.068377 6.582571 5.033791 4.188925 2.493973 2.557023 9.473483 8.874365 8.272919 8.540289 10.004300 9.064581 3.901499 4.302985 0.000000 3.422753 3.176497 5.425612 2.884667 4.282317 6.746373 5.472621 3.455961 2.182852 7.973012 6.924859 7.996472 2.906616 1.110200 2.141636 5.708400 2.659860 4.787350 4.391838 6.781709 7.032346 4.796298 5.454136 4.292146 4.119156 3.091421 2.475677 8.877383 8.223413 7.164313 7.222668 8.989814 8.074801 2.792471 3.896607 1.784790 0.000000 0.991182 1.939352 8.335347 5.864310 7.153675 9.566083 8.904317 5.398857 4.939581 10.814268 10.232812 11.248842 4.341722 3.743321 3.076907 8.158702 6.287646 7.028884 7.625452 9.886121 9.418935 8.251752 9.215454 6.335231 5.281225 4.796256 5.667895 11.683755 10.730742 10.117322 10.753768 12.180574 11.584871 4.942892 4.333409 3.287042 4.371756 0.000000 1.8036673 0.2082282 0.2014588 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8384 LenP2D= 27522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.31D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.886342215861 -637.972824032167 -0.086481816306 -638.217628396135 -0.244804363969 -638.209638843805 0.007989552330 -638.245354447676 -0.035715603871 -638.246514709383 -0.001160261707 -638.246630574395 -0.000115865011 -638.246643343370 -0.000012768975 -638.246744751278 -0.000101407908 -638.246745084192 -0.000000332913 -638.246745057815 0.000000026377 -638.246745154947 -0.000000097133 -638.246745180437 -0.000000025490 -638.246745180533 -0.000000000095 -638.246745180603 -0.000000000070 -638.246745180604 0.000000000000 -638.246745181 16 6.352593758446e+02 -3.532336173251e+03 1.234967326873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70962873e-01 -4.79764906e-02 -8.96034604e-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 8 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 1 1 -0.043537281 -0.019007889 -0.007071043 0.016533194 0.025068588 0.025619281 -0.001187601 -0.007777548 0.000278067 0.000921115 -0.007115594 0.000419394 0.000490553 0.002943505 -0.000016871 -0.000376588 0.002965511 0.004245337 -0.003454097 0.004879863 0.001080285 0.006935514 0.003312100 -0.000370202 0.004042101 0.000685495 -0.002600351 0.006575108 -0.004288458 0.003827621 0.002203462 0.004430606 -0.006866518 0.005701536 0.003411357 0.000302506 -0.004954158 0.008968991 0.007950568 -0.014798051 -0.008371304 -0.007806587 0.008248370 0.002681813 -0.003780149 0.002702244 -0.003054781 -0.002500593 -0.002561523 -0.002879661 0.002923687 -0.001732290 0.000057635 0.002902575 0.001663027 -0.000227852 -0.002945753 0.000034556 -0.001200062 -0.003071788 -0.001664883 -0.000633065 0.001930833 0.000047711 0.001379243 -0.000756666 0.001213975 -0.003270011 -0.000248067 -0.001292452 0.001130899 -0.000035956 -0.000978365 -0.002329635 -0.000645419 0.000388941 0.000523641 0.002077097 0.000859220 0.000129772 -0.001473444 0.001686289 -0.000664830 0.000703617 -0.001487108 0.001831968 0.000447625 -0.000751101 0.000601966 0.002186200 0.000719879 0.000912289 -0.001468153 0.001453264 0.001035937 0.000225162 -0.000715054 -0.001946745 -0.001221451 0.002695247 -0.001024265 -0.001478042 -0.002902770 -0.002797289 -0.003779908 0.001744290 0.004013831 0.001882834 0.002623371 0.000939398 0.000337953 0.012910355 -0.005315417 -0.011203682 0.043537281 0.006928801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -638.253833778402 -638.253958032744 -0.000124254342 -638.253953252149 0.000004780595 -638.253959140570 -0.000005888421 -638.254062635208 -0.000103494638 -638.254063091969 -0.000000456761 -638.254063031243 0.000000060727 -638.254063141822 -0.000000110579 -638.254063159795 -0.000000017973 -638.254063159926 -0.000000000131 -638.254063160085 -0.000000000159 -638.254063160126 -0.000000000041 -638.254063160 12 6.348437436414e+02 -3.515592548428e+03 1.226824831211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782595 -14.033963 -9.933159 -9.899308 -9.897854 -9.896017 -9.892917 -9.892573 -9.892485 -9.885634 -9.885464 -9.884696 -9.884463 -9.884129 -9.883429 -0.957761 -0.796278 -0.753738 -0.735192 -0.685577 -0.674480 -0.660487 -0.642666 -0.582626 -0.559161 -0.540544 -0.523872 -0.500242 -0.486167 -0.476605 -0.443714 -0.417207 -0.407391 -0.400281 -0.387335 -0.383504 -0.380735 -0.377848 -0.365465 -0.360498 -0.349016 -0.336467 -0.324805 -0.323707 -0.318886 -0.313221 -0.303603 -0.301164 -0.291245 -0.285846 -0.281253 -0.273659 -0.268408 -0.260369 -0.248433 -0.244470 -0.215752 -0.201697 -0.029409 0.027927 0.079758 0.086601 0.089886 0.091693 0.102390 0.106080 0.110912 0.114813 0.116078 0.121248 0.133471 0.135824 0.144215 0.150146 0.151774 0.163929 0.168562 0.170384 0.179104 0.185665 0.187290 0.191767 0.194809 0.199164 0.202615 0.207572 0.208448 0.215351 0.219731 0.222663 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36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13253 0.85927 0.96289 0.93779 0.98610 1.15554 1.23207 0.26963 0.44370 0.47159 1.16029 0.82971 0.93341 0.81378 0.86866 0.88594 0.98725 0.10098 0.21057 0.29221 1.17433 0.81410 0.72141 0.56003 0.86070 0.87073 0.87992 -0.01269 0.01950 0.07148 1.17433 0.81410 0.72079 0.57046 0.86263 0.86712 0.88295 -0.01309 0.00783 0.08013 1.17432 0.81409 0.71986 0.68432 0.86495 0.87730 0.90936 0.08622 0.15770 0.22970 1.17431 0.81418 0.72120 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0.51335 0.29720 0.51508 0.28845 0.51538 0.28591 0.51335 0.29899 0.50958 0.28310 0.51070 0.25537 0.50896 0.22623 0.50840 0.27790 0.48693 0.14983 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 O 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 H H -0.451108 -0.082801 0.040474 0.032748 -0.517822 -0.454361 -0.462314 -0.464617 -0.458953 -0.405435 -0.406676 -0.383536 -0.524621 -0.537280 0.198702 0.203833 0.203999 0.198872 0.197749 0.189481 0.197644 0.202385 0.192292 0.217540 0.211476 0.209905 0.209009 0.196222 0.191925 0.189454 0.196474 0.198702 0.187663 0.207311 0.233926 0.264807 0.213693 0.363238 0.00000 5.68907014e-01 -2.89709741e-02 -1.10869656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4460 -0.0736 -0.2818 1.4751 -96.6862 -93.9912 -92.4308 1.1059 -1.2829 -0.3819 -2.3168 0.3782 1.9386 1.1059 -1.2829 -0.3819 -63.2051 2.8052 -0.0133 -3.5973 -6.5538 20.9793 -10.8091 -1.2734 -0.3782 5.8760 -5607.0734 -649.6715 -405.2088 4.2580 -184.2866 -25.8938 2.5210 14.5203 -1.3851 -1169.3976 -1080.5230 -167.9163 -19.5504 9.6924 -4.0387 0 -638.2540632 5.284E-9 1.187E-5 -1.722476,0.2811934,1.4412827,0.8221842,-0.9537941,-0.2839213 C01 [X(C13H23N1O1)] 0.568907 -0.028971 -0.1108697 @ -0.000011661 0.000001213 -0.000009566 0.000025938 0.000016345 -0.000016989 0.000017443 0.000014741 -0.000002165 0.000000105 -0.000011780 0.000003277 -0.000014161 0.000004471 0.000004624 0.000001908 0.000008671 0.000007607 0.000006605 -0.000017863 0.000005521 -0.000025614 0.000012616 -0.000020825 -0.000017305 0.000012399 -0.000004158 -0.000009103 -0.000001781 -0.000005853 -0.000003062 -0.000027509 -0.000000460 -0.000009063 -0.000000273 0.000009638 0.000040417 -0.000019807 -0.000004037 0.000047549 0.000004198 0.000037047 -0.000028599 0.000003944 -0.000001393 -0.000000731 -0.000000191 -0.000003527 0.000000710 -0.000007017 -0.000004158 -0.000003322 0.000004096 0.000008636 0.000003458 -0.000004821 0.000010092 0.000001139 -0.000007019 0.000014754 -0.000007452 0.000002947 0.000010689 -0.000007026 -0.000003904 -0.000006138 0.000000290 -0.000007212 0.000002283 0.000010131 0.000006830 -0.000003704 0.000002738 0.000014006 -0.000000109 -0.000003596 0.000001436 0.000005560 0.000002243 -0.000008839 0.000011382 0.000000174 -0.000000839 0.000015158 0.000003425 0.000004781 0.000002705 0.000004629 0.000004346 -0.000011730 0.000001503 -0.000006270 -0.000010976 0.000003895 -0.000005001 -0.000005842 0.000005144 -0.000010572 0.000004426 -0.000007698 0.000010358 -0.000011586 0.000000545 0.000016294 -0.000012271 -0.000009702 -0.000004084 -0.000005981 -0.000014281 -0.000010189 -0.000009692 -0.000007615 0.000011278 -0.000002239 186.14519999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,3,4,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:13.3,14.2/rA:38ON2CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s2s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000297463 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,3,4,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:13.3,14.2/rA:38ON2CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s2s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20466.inp" -scrdir="/scratch/" chk=000297463-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 000297463 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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| 0.000079 0.000021 0.029821 0.007865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.183618e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.6698863851 196 452 196 58 58 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 38 38 38 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 0 186.14519999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,3,4,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:13.3,14.2/rA:38ON2CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s2s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484653 0.000000 7.542766 6.610702 0.000000 5.006435 4.206270 2.641316 0.000000 6.313635 5.581223 1.550964 1.550630 0.000000 8.777727 7.937959 1.551941 3.977496 2.543601 0.000000 8.073454 7.103813 1.551109 3.161024 2.584456 2.542018 0.000000 4.711983 3.559597 3.164446 1.550734 2.582665 4.570993 3.766390 0.000000 4.012217 3.644218 3.977344 1.550789 2.543579 5.078712 4.567864 2.536322 0.000000 10.057136 9.092778 2.575631 5.212755 3.935609 1.546709 2.984271 5.581008 6.471715 0.000000 9.447651 8.373012 2.570572 4.616798 3.959814 2.973809 1.548182 4.941100 6.077159 2.549206 0.000000 10.451271 9.449121 3.012935 5.489816 4.443774 2.552045 2.559456 5.939618 6.843009 1.547043 1.546742 0.000000 3.726937 2.405324 4.613693 2.571652 3.961425 6.077928 4.922238 1.552606 2.982252 7.043390 6.071290 7.244014 0.000000 2.772993 2.536160 5.225000 2.588273 3.946665 6.483205 5.582955 3.004377 1.553613 7.788338 7.054180 8.024211 2.581683 0.000000 2.311674 1.314666 5.450407 2.961256 4.411323 6.816409 5.862819 2.532026 2.520894 7.984040 7.184915 8.263398 1.517344 1.515261 0.000000 7.455080 6.376640 1.112342 2.902999 2.179459 2.160597 2.166597 2.836659 4.315012 2.804543 2.805869 3.372055 4.297957 5.415317 5.329818 0.000000 5.399607 4.593662 2.897600 1.112562 2.178659 4.310825 2.826517 2.167081 2.163938 5.391995 4.293341 5.349853 2.795197 2.812614 3.284528 3.284450 0.000000 6.254313 5.592242 2.175888 2.174524 1.111661 2.729964 3.528000 2.847221 2.752109 4.183369 4.742729 5.019042 4.266272 4.209547 4.578854 2.502724 3.088615 0.000000 6.724227 6.181961 2.172755 2.173693 1.111710 2.750147 2.848904 3.525313 2.729196 4.192273 4.255091 4.576581 4.742118 4.185598 4.975469 3.087580 2.501340 1.776895 0.000000 9.039771 8.336746 2.180203 4.232912 2.757808 1.111448 2.819651 5.139368 5.140852 2.180038 3.384243 2.829445 6.585795 6.595775 7.160953 3.079177 4.458117 3.043967 2.495995 0.000000 8.681934 7.894170 2.189450 4.225432 2.759492 1.108753 3.504830 4.688230 5.145754 2.191594 3.982955 3.514578 6.236801 6.599609 6.877071 2.492491 4.803347 2.477310 3.070165 1.779857 0.000000 7.439191 6.407955 2.197575 2.828496 2.841941 3.509723 1.107608 3.256467 4.269648 3.989721 2.184076 3.513822 4.155159 5.016957 5.175701 2.506875 2.245006 3.848605 3.238591 3.834664 4.356008 0.000000 8.323744 7.508446 2.178841 3.438544 2.793366 2.821806 1.111465 4.404744 4.610251 3.398679 2.184315 2.842147 5.486760 5.669728 6.216292 3.082927 2.971426 3.799196 2.604876 2.644038 3.829573 1.779893 0.000000 5.700798 4.440453 2.831997 2.200355 2.839939 4.271145 3.263897 1.106471 3.506856 5.014193 4.185991 5.269821 2.177033 4.011485 3.476235 2.250625 2.514557 3.231232 3.848700 4.983416 4.511526 2.724842 4.113155 0.000000 4.688782 3.606429 3.464469 2.180757 2.804835 4.637191 4.423553 1.109625 2.806379 5.699956 5.526850 6.325442 2.187646 3.404579 2.845655 3.006825 3.084529 2.617002 3.806283 5.280541 4.489036 4.118855 5.082510 1.781008 0.000000 3.961442 3.694209 4.241015 2.179917 2.766090 5.152322 5.143279 2.806125 1.109441 6.599725 6.592207 7.205280 3.389086 2.183078 2.836640 4.466532 3.081552 2.508035 3.055220 5.280247 4.978140 4.983025 5.265976 3.821804 2.619536 0.000000 4.704217 4.567884 4.227038 2.190710 2.761150 5.145894 4.690914 3.501574 1.107724 6.585976 6.234772 6.884918 3.989632 2.183338 3.471171 4.808127 2.502172 3.070029 2.478700 4.966452 5.282303 4.520926 4.468080 4.358263 3.816765 1.780105 0.000000 10.924199 10.020783 3.531445 6.119654 4.730101 2.189990 3.988998 6.559058 7.268135 1.107652 3.512388 2.192877 8.054117 8.658485 8.924441 3.813252 6.347423 4.841147 4.845671 2.500892 2.528187 5.037628 4.224506 6.053696 6.588097 7.314712 7.296782 0.000000 10.043997 8.978661 2.856896 5.403796 4.269012 2.181452 3.398335 5.458547 6.733700 1.110049 2.830632 2.179995 6.899128 7.970613 7.957975 2.632050 5.665564 4.400740 4.770909 3.094455 2.506476 4.225727 4.081835 4.769625 5.484923 6.791328 7.018661 1.779889 0.000000 9.405346 8.214938 2.849930 4.803877 4.290427 3.387028 2.180549 4.770537 6.337267 2.828065 1.110364 2.178727 5.855601 7.221475 7.118289 2.630913 4.581670 4.955064 4.826995 4.068136 4.218775 2.495358 3.096174 3.845762 5.295006 6.782013 6.674473 3.839472 2.656771 0.000000 9.953458 8.886239 3.527390 5.241097 4.767732 3.979885 2.190624 5.615289 6.664104 3.512334 1.107743 2.192207 6.564920 7.509547 7.678690 3.815743 4.704524 5.657158 4.942459 4.211165 5.031524 2.516850 2.506015 4.861179 6.332517 7.306467 6.753023 4.358100 3.840517 1.779381 0.000000 11.409795 10.345770 4.018652 6.498734 5.500229 3.514925 3.520190 6.815160 7.894855 2.193677 2.192573 1.107511 8.080388 9.034878 9.188358 4.196228 6.335207 6.033327 5.679838 3.840664 4.359472 4.353556 3.851508 6.043535 7.187922 8.248966 7.973782 2.539135 2.502644 2.501181 2.535130 0.000000 10.734555 9.842029 3.420521 5.730020 4.629444 2.830641 2.838514 6.433922 6.952359 2.179444 2.179617 1.110089 7.717372 8.172777 8.602827 4.057001 5.508419 5.265759 4.490884 2.654869 3.838851 3.841019 2.669964 5.895844 6.866604 7.368466 6.816100 2.501862 3.092190 3.091784 2.503680 1.781034 0.000000 4.299468 3.072055 4.774978 2.856907 4.284694 6.311745 4.722859 2.177808 3.424728 7.170930 5.816899 7.131493 1.110660 2.904492 2.146552 4.552745 2.626920 4.830621 4.954091 6.757807 6.652163 3.787447 5.233767 2.466550 3.092381 4.096541 4.257855 8.225581 7.085628 5.644157 6.133467 7.932708 7.560489 0.000000 3.948100 2.473699 5.269406 3.534478 4.781183 6.693634 5.637889 2.208201 3.966055 7.541443 6.619890 7.798838 1.104177 3.509703 2.156606 4.745564 3.822728 4.955781 5.665055 7.325332 6.775530 4.872761 6.330211 2.547200 2.507542 4.183734 5.019339 8.556765 7.242571 6.231300 7.136069 8.550321 8.387193 1.785753 0.000000 2.306936 2.692600 6.133793 3.543674 4.745803 7.284015 6.573822 3.980335 2.206716 8.661907 8.072088 8.969108 3.511861 1.101981 2.159665 6.359940 3.836831 4.857274 4.864112 7.323859 7.308699 6.068376 6.582571 5.033791 4.188925 2.493973 2.557022 9.473483 8.874365 8.272919 8.540288 10.004300 9.064581 3.901498 4.302984 0.000000 3.422754 3.176497 5.425611 2.884667 4.282317 6.746373 5.472621 3.455961 2.182852 7.973012 6.924859 7.996472 2.906616 1.110201 2.141637 5.708401 2.659860 4.787350 4.391838 6.781708 7.032345 4.796297 5.454136 4.292147 4.119157 3.091422 2.475677 8.877383 8.223414 7.164313 7.222668 8.989814 8.074801 2.792471 3.896608 1.784789 0.000000 0.991181 1.939352 8.335346 5.864310 7.153675 9.566083 8.904317 5.398857 4.939581 10.814267 10.232812 11.248842 4.341722 3.743321 3.076907 8.158702 6.287646 7.028883 7.625451 9.886120 9.418935 8.251751 9.215454 6.335231 5.281225 4.796256 5.667895 11.683755 10.730742 10.117322 10.753768 12.180574 11.584870 4.942892 4.333410 3.287042 4.371756 0.000000 C13H23NO 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 0 186.14519999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,3,4,15,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:13.3,14.2/rA:38ON2CCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s2s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8036669 0.2082282 0.2014588 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= 9316 NPrTT= 46137 LenC2= 8384 LenP2D= 27522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.31D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -637.908438938170 -637.987028196439 -0.078589258269 -638.214837002841 -0.227808806402 -638.219752766623 -0.004915763783 -638.252947111189 -0.033194344566 -638.253726194631 -0.000779083442 -638.253936860963 -0.000210666333 -638.253953871834 -0.000017010871 -638.254083087236 -0.000129215402 -638.254083506398 -0.000000419162 -638.254083487521 0.000000018877 -638.254083593630 -0.000000106109 -638.254083622807 -0.000000029177 -638.254083623051 -0.000000000244 -638.254083623203 -0.000000000152 -638.254083623212 -0.000000000009 -638.254083623 16 6.348436516423e+02 -3.515592393051e+03 1.226824771401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204084. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 2.02D+02 8.40D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 7.04D+01 3.68D+00. 114 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 1.31D-01 3.54D-02. 114 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 4.95D-05 6.43D-04. 47 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 2.27D-09 5.93D-06. 3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 1.06D-13 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 506 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.733 -3.944 127.967 -4.928 -2.242 120.118 278.650 -10.348 216.227 -19.455 -8.106 216.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2352.600S 2018-04-18T14:38:38.000+02:00 -18.78259 -14.03396 -9.93316 -9.89931 -9.89786 -9.89602 -9.89292 -9.89257 -9.89249 -9.88563 -9.88547 -9.88470 -9.88446 -9.88413 -9.88343 -0.95776 -0.79628 -0.75374 -0.73519 -0.68558 -0.67448 -0.66049 -0.64267 -0.58263 -0.55916 -0.54055 -0.52387 -0.50024 -0.48617 -0.47660 -0.44372 -0.41721 -0.40739 -0.40028 -0.38734 -0.38350 -0.38074 -0.37785 -0.36547 -0.36050 -0.34902 -0.33647 -0.32480 -0.32371 -0.31889 -0.31322 -0.30360 -0.30116 -0.29125 -0.28585 -0.28125 -0.27366 -0.26841 -0.26037 -0.24843 -0.24447 -0.21575 -0.20170 -0.02941 0.02793 0.07976 0.08660 0.08989 0.09169 0.10239 0.10608 0.11091 0.11481 0.11608 0.12125 0.13347 0.13582 0.14422 0.15015 0.15177 0.16393 0.16856 0.17038 0.17910 0.18567 0.18729 0.19177 0.19481 0.19916 0.20261 0.20757 0.20845 0.21535 0.21973 0.22266 0.22538 0.23419 0.24185 0.24456 0.25518 0.26384 0.26886 0.28802 0.28990 0.29658 0.29839 0.30482 0.32264 0.32709 0.33457 0.35009 0.35741 0.36660 0.37081 0.37841 0.38071 0.38485 0.39033 0.41018 0.41777 0.43314 0.45537 0.45728 0.46805 0.47593 0.47927 0.48462 0.49888 0.50398 0.51208 0.52751 0.53936 0.55107 0.55267 0.56043 0.59106 0.59600 0.59854 0.62930 0.64873 0.68946 0.71289 0.71729 0.72290 0.73724 0.76905 0.78841 0.82826 0.84667 0.86306 0.88014 0.92190 0.93805 0.96087 0.96921 0.97304 0.98140 1.00454 1.01702 1.02506 1.03256 1.05872 1.07532 1.10039 1.11747 1.12242 1.13196 1.15359 1.15739 1.16590 1.18262 1.20590 1.21413 1.23372 1.23427 1.24444 1.26452 1.28158 1.32156 1.37161 1.40341 1.44217 1.45516 1.47107 1.57572 1.58625 22.43389 22.49783 22.56841 22.61112 22.61326 22.62170 22.65872 22.67497 22.67866 22.68915 22.70312 22.70423 22.71961 31.49465 41.44933 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 O 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 H H -0.451107 -0.082806 0.040430 0.032644 -0.517750 -0.454359 -0.462331 -0.464609 -0.458883 -0.405415 -0.406687 -0.383557 -0.524584 -0.537316 0.198698 0.203835 0.204014 0.198863 0.197746 0.189487 0.197648 0.202398 0.192290 0.217536 0.211479 0.209898 0.209002 0.196218 0.191919 0.189462 0.196480 0.198709 0.187669 0.207307 0.233922 0.264809 0.213704 0.363237 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 O N C C C C C C C C C C C C C -0.087870 -0.082806 0.244265 0.236658 -0.121141 -0.067224 -0.067643 -0.035594 -0.039984 -0.017277 -0.020744 0.002821 -0.083356 -0.058804 0.198698 0.00000 -5.69227219e-01 -3.68964454e-02 1.06988123e-01 1.96732806e+02 -3.94391561e+00 1.27967352e+02 -4.92756870e+00 -2.24215148e+00 1.20118007e+02 -23.8202 -8.3792 -0.0006 -0.0003 0.0005 16.2909 25.5418 34.3103 64.9865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0290 33.8037 64.9654 88.0989 139.1897 166.2885 186.1897 220.6562 229.1937 253.1916 288.2300 311.2902 315.0269 360.8234 397.9667 415.4989 423.1797 432.5050 446.4001 458.8861 513.9725 551.2811 552.9341 664.3884 750.1149 766.7948 781.0260 784.7595 798.5011 841.1278 845.7696 862.1228 890.8857 906.8813 919.8999 926.0416 940.8328 963.1009 967.5273 1021.4608 1038.1250 1051.7342 1057.9388 1076.7989 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