Gaussian 09 GINC-KIMIK2033 CBGUSER 000216092 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21736.inp" -scrdir="/scratch/" chk=000216092.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 000216092 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 13 42 3 4 5 6 12 16 7 17 18 8 19 20 10 21 22 9 23 24 9 25 26 27 28 11 29 30 13 31 32 33 34 35 14 15 36 37 38 39 40 41 1.4487 0.971 1.5128 1.5036 1.5023 1.5506 1.536 1.1243 1.5376 1.1113 1.1131 1.5389 1.1113 1.111 1.5328 1.1083 1.1064 1.5331 1.1044 1.1086 1.5328 1.1088 1.1045 1.1052 1.106 1.533 1.1089 1.1103 1.5448 1.1059 1.106 1.094 1.099 1.0951 1.527 1.5357 1.0992 1.0926 1.0967 1.0932 1.0975 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 13 3 3 4 2 2 2 6 6 12 2 2 2 7 7 17 2 2 2 8 8 19 3 3 3 10 10 21 4 4 4 9 9 23 5 5 5 9 9 25 7 7 7 8 8 27 6 6 6 11 11 29 10 10 10 13 13 31 3 3 3 33 33 34 1 1 1 11 11 14 13 13 13 36 36 37 13 13 13 39 39 40 1 2 2 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 15 15 15 42 4 5 5 6 12 16 12 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 11 14 15 14 15 15 36 37 38 37 38 38 39 40 41 40 41 41 111.3717 110.7043 111.8284 109.7055 110.1962 110.64 110.6009 109.8942 107.3556 108.0743 110.1713 112.5148 108.0753 109.8499 109.0517 107.0618 110.1549 108.3591 112.5451 108.537 109.9501 107.1607 113.3371 109.4389 108.5073 109.5503 109.995 105.7268 110.9697 109.7185 109.2308 110.6468 109.5853 106.582 111.3245 109.1203 109.6007 109.5268 110.6007 106.5409 109.511 110.2993 110.2517 110.2732 110.2549 106.2103 111.7038 110.3675 109.4512 109.6183 110.3006 105.2011 112.4798 109.9918 109.8253 109.2276 109.5082 105.5733 112.1976 111.0204 111.0667 107.6736 107.434 107.2214 109.5517 103.1035 107.9958 113.5133 110.4144 111.8744 110.5784 111.9235 111.0149 108.2071 106.3214 108.5896 112.3718 110.27 111.6294 107.0604 107.7472 107.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 12 12 12 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 11 14 15 6 12 16 6 12 16 7 17 18 7 17 18 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 33 34 35 33 34 35 33 34 35 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 31 32 13 31 32 13 31 32 1 14 15 1 14 15 1 14 15 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 54.3179 175.473 -65.9837 61.436 -176.828 -57.1077 -175.9011 -54.1652 65.5552 -175.4645 61.5881 -56.4063 60.6459 -62.3015 179.7041 176.6069 58.0115 -60.3067 -60.163 -178.7585 62.9233 59.3624 -63.2356 -178.1489 -62.815 174.5869 59.6736 179.8768 57.2787 -57.6346 73.4982 -47.0373 -166.2406 -164.5883 74.8762 -44.3271 -47.7291 -168.2646 72.5321 -58.5598 178.8584 62.3639 65.935 -56.6469 -173.1413 -177.0206 60.3976 -56.0969 57.8614 -63.1427 -179.4579 176.3477 55.3436 -60.9715 -66.7302 172.2657 55.9506 -173.1686 64.6069 -50.717 -50.6323 -172.8568 71.8194 65.1718 -57.0526 -172.3765 55.0097 176.5445 -66.4717 177.0519 -61.4133 55.5705 -65.7047 55.8301 172.8139 -54.7542 -176.3047 66.7253 66.0116 -55.539 -172.5089 -176.8581 61.5913 -55.3786 -168.3494 69.6586 -46.1169 -45.6961 -167.6881 76.5364 69.6864 -52.3056 -168.0811 55.3368 -59.3011 174.1527 177.761 63.1232 -63.423 -67.0748 178.2873 51.7411 -53.9103 -174.6322 63.8516 64.5138 -56.2082 -177.7243 -169.7127 69.5653 -51.9508 69.077 -50.2776 -169.7381 -50.6819 -170.0364 70.5031 -178.1376 62.5078 -56.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9560 LenP2D= 30688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00278 0.00296 0.00314 0.00324 0.00352 0.00399 0.00487 0.00492 0.00556 0.00641 0.00734 0.01549 0.02119 0.02972 0.03284 0.03376 0.03573 0.03863 0.03912 0.04208 0.04250 0.04461 0.04718 0.04764 0.04811 0.04912 0.04976 0.05224 0.05330 0.05430 0.05519 0.05540 0.05592 0.05657 0.05681 0.05740 0.05799 0.05970 0.06103 0.06687 0.06750 0.07766 0.07997 0.08015 0.08277 0.08569 0.08707 0.08812 0.09089 0.09197 0.09216 0.11941 0.12124 0.12418 0.12466 0.12588 0.14743 0.15114 0.15763 0.15885 0.15992 0.16000 0.16000 0.16001 0.16002 0.16019 0.16140 0.16166 0.16404 0.16947 0.17247 0.19085 0.21275 0.21753 0.22263 0.23214 0.26122 0.27136 0.27499 0.28014 0.28494 0.28631 0.28820 0.28908 0.29208 0.29415 0.29881 0.29971 0.30153 0.31147 0.31505 0.32067 0.32388 0.32475 0.32542 0.32693 0.32727 0.32745 0.32822 0.32874 0.33018 0.33020 0.33045 0.33140 0.33191 0.33231 0.33309 0.33833 0.33957 0.34009 0.34079 0.34204 0.34367 0.34426 0.34586 0.34714 0.36905 0.39479 0.52119 RFO step: Lambda=-7.37575944D-08. 1 2 3 0.00174801 0.00000142 0.00000000 0.00000098 0.00000006 0.00000006 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 A77 A78 A79 A80 A81 A82 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 2.82280 1.87523 2.83900 2.81364 2.81467 2.94238 2.92580 2.12660 2.91606 2.12455 2.08429 2.91533 2.08291 2.12517 2.91946 2.09452 2.09683 2.91635 2.09275 2.09308 2.91528 2.09285 2.09275 2.09115 2.09766 2.91611 2.09146 2.08937 2.93801 2.09758 2.10335 2.08527 2.08700 2.08793 2.90629 2.92162 2.08268 2.08797 2.08609 2.09353 2.08654 2.08944 1.88421 1.95787 1.97072 1.92174 1.94877 1.94770 1.90785 1.91924 1.86157 1.87518 1.95436 1.93257 1.90244 1.90233 1.89993 1.87003 1.95015 1.90221 1.93530 1.89856 1.90208 1.87363 2.00091 1.92309 1.87029 1.90928 1.91263 1.84050 1.93736 1.90419 1.89752 1.93511 1.91014 1.87818 1.93897 1.89536 1.90401 1.91087 1.93500 1.87820 1.90691 1.93351 1.91019 1.93392 1.91018 1.86866 1.95334 1.92341 1.89465 1.89866 1.93334 1.85815 2.00857 1.91348 1.90647 1.89522 1.88300 1.85040 1.96400 1.93472 1.91008 1.89269 1.87198 1.88787 1.91059 1.81417 1.90133 1.97002 1.92597 1.93764 1.92945 1.93354 1.91872 1.89840 1.88396 1.89876 1.93913 1.91973 1.94062 1.89037 1.87934 1.89308 1.06658 -3.10764 -1.04085 1.05630 -3.07100 -0.99926 -3.04304 -0.88715 1.18459 -3.05901 1.09712 -0.95582 1.01364 -1.11341 3.11684 3.06504 0.96638 -1.09242 -1.01484 -3.11350 1.11089 0.99668 -1.16595 3.12331 -1.17522 2.94533 0.95140 3.07984 0.91721 -1.07672 1.28726 -0.83566 -2.91651 -2.82340 1.33687 -0.74399 -0.80385 -2.92677 1.27556 -0.99307 -3.13059 1.10893 1.15122 -0.98630 -3.02997 -3.09773 1.04794 -0.99573 0.99883 -1.10368 3.13713 3.09963 0.99712 -1.04525 -1.14592 3.03476 0.99238 -3.07544 1.09251 -0.93621 -0.90547 -3.02071 1.23376 1.10436 -1.01087 -3.03959 0.94110 3.07642 -1.15021 3.06058 -1.08728 0.96928 -1.15341 0.98191 3.03847 -0.94556 -3.08064 1.14574 1.14774 -0.98734 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0.00100 0.00084 -0.00012 -0.00009 -0.00013 -0.00015 -0.00012 -0.00016 -0.00016 -0.00013 -0.00017 0.00017 0.00009 0.00016 0.00017 0.00008 0.00016 0.00013 0.00005 0.00012 0.00046 0.00050 0.00037 0.00050 0.00054 0.00041 0.00044 0.00048 0.00036 -0.00010 -0.00030 -0.00005 -0.00009 -0.00029 -0.00004 -0.00001 -0.00020 0.00005 0.00125 0.00140 0.00120 0.00134 0.00150 0.00129 0.00108 0.00123 0.00103 0.00039 0.00030 0.00039 0.00034 0.00024 0.00033 0.00068 0.00059 0.00068 -0.00012 0.00011 0.00005 0.00013 0.00008 0.00006 -0.00005 -0.00005 -0.00004 0.00005 -0.00002 0.00001 -0.00003 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00004 0.00015 0.00002 -0.00002 0.00001 0.00000 0.00007 0.00007 0.00004 0.00003 0.00002 0.00005 0.00005 0.00007 0.00004 0.00003 -0.00026 0.00001 -0.00018 -0.00013 0.00008 -0.00012 0.00010 0.00010 -0.00003 -0.00008 -0.00017 -0.00002 0.00008 0.00008 0.00011 -0.00007 -0.00002 -0.00011 -0.00001 0.00009 0.00013 0.00007 0.00004 -0.00012 -0.00006 0.00016 -0.00010 0.00002 -0.00005 -0.00003 -0.00002 0.00008 0.00000 0.00007 -0.00006 -0.00003 0.00004 -0.00002 0.00000 0.00005 0.00008 -0.00007 -0.00003 -0.00002 -0.00002 0.00004 0.00010 0.00002 -0.00014 -0.00012 0.00012 -0.00012 0.00009 -0.00001 -0.00008 0.00002 0.00013 0.00009 0.00013 -0.00012 -0.00005 -0.00001 -0.00003 0.00006 0.00027 0.00007 -0.00030 -0.00006 -0.00001 -0.00019 -0.00006 0.00020 -0.00002 0.00001 0.00006 -0.00004 -0.00007 0.00007 0.00014 -0.00002 -0.00009 0.00104 0.00087 0.00103 0.00173 0.00182 0.00176 0.00129 0.00138 0.00132 0.00003 0.00009 0.00007 0.00035 0.00042 0.00039 0.00021 0.00028 0.00020 -0.00027 -0.00020 -0.00028 0.00018 0.00018 0.00035 0.00010 0.00010 0.00026 0.00003 0.00003 0.00019 -0.00037 -0.00046 -0.00042 -0.00041 -0.00050 -0.00046 -0.00026 -0.00034 -0.00030 -0.00015 -0.00011 -0.00007 -0.00036 -0.00032 -0.00027 -0.00013 -0.00009 -0.00005 0.00003 -0.00001 0.00004 -0.00004 -0.00009 -0.00004 0.00015 0.00011 0.00015 0.00118 0.00127 0.00106 0.00124 0.00133 0.00112 0.00117 0.00126 0.00105 -0.00015 -0.00010 -0.00011 -0.00021 -0.00016 -0.00017 -0.00017 -0.00012 -0.00013 0.00020 0.00009 0.00014 0.00019 0.00008 0.00013 0.00021 0.00010 0.00015 0.00049 0.00061 0.00041 0.00054 0.00066 0.00046 0.00052 0.00065 0.00045 0.00044 0.00025 0.00053 0.00041 0.00022 0.00050 0.00053 0.00034 0.00062 0.00122 0.00141 0.00124 0.00130 0.00149 0.00132 0.00099 0.00118 0.00101 0.00033 0.00022 0.00033 0.00025 0.00014 0.00024 0.00069 0.00058 0.00068 2.82268 1.87534 2.83905 2.81377 2.81475 2.94244 2.92575 2.12655 2.91602 2.12460 2.08428 2.91534 2.08287 2.12521 2.91941 2.09452 2.09685 2.91634 2.09276 2.09309 2.91522 2.09286 2.09277 2.09115 2.09770 2.91615 2.09145 2.08941 2.93816 2.09760 2.10333 2.08528 2.08700 2.08800 2.90636 2.92166 2.08271 2.08799 2.08614 2.09359 2.08661 2.08948 1.88424 1.95761 1.97073 1.92157 1.94864 1.94778 1.90773 1.91934 1.86167 1.87515 1.95428 1.93241 1.90241 1.90242 1.90001 1.87014 1.95008 1.90220 1.93519 1.89854 1.90217 1.87376 2.00098 1.92313 1.87017 1.90922 1.91279 1.84039 1.93738 1.90414 1.89749 1.93510 1.91022 1.87818 1.93904 1.89530 1.90398 1.91091 1.93498 1.87821 1.90695 1.93359 1.91012 1.93390 1.91016 1.86864 1.95338 1.92351 1.89467 1.89852 1.93322 1.85827 2.00845 1.91357 1.90645 1.89514 1.88302 1.85053 1.96409 1.93484 1.90996 1.89264 1.87196 1.88784 1.91065 1.81444 1.90140 1.96972 1.92590 1.93763 1.92926 1.93348 1.91892 1.89838 1.88397 1.89882 1.93909 1.91966 1.94069 1.89051 1.87932 1.89300 1.06762 -3.10677 -1.03981 1.05803 -3.06918 -0.99750 -3.04175 -0.88577 1.18591 -3.05898 1.09721 -0.95575 1.01400 -1.11300 3.11723 3.06525 0.96666 -1.09222 -1.01511 -3.11370 1.11061 0.99687 -1.16577 3.12365 -1.17512 2.94543 0.95166 3.07987 0.91723 -1.07653 1.28689 -0.83611 -2.91693 -2.82381 1.33637 -0.74445 -0.80411 -2.92711 1.27526 -0.99323 -3.13071 1.10886 1.15086 -0.98662 -3.03024 -3.09786 1.04785 -0.99577 0.99886 -1.10369 3.13717 3.09959 0.99704 -1.04529 -1.14577 3.03486 0.99254 -3.07426 1.09378 -0.93514 -0.90423 -3.01938 1.23488 1.10554 -1.00961 -3.03853 0.94095 3.07632 -1.15032 3.06037 -1.08743 0.96911 -1.15358 0.98180 3.03834 -0.94536 -3.08055 1.14588 1.14794 -0.98726 -3.04401 -3.06562 1.08236 -0.97438 -2.97087 1.17042 -0.85039 -0.84134 -2.98324 1.27914 1.19530 -0.94659 -2.96740 1.06935 -0.94230 -3.12136 -3.06210 1.20943 -0.96963 -1.06379 -3.07545 1.02869 -0.95698 -3.06258 1.12126 1.11167 -0.99392 -3.09327 -2.99886 1.17873 -0.92062 1.15273 -0.94033 -3.03754 -0.94531 -3.03838 1.14760 3.14062 1.04755 -1.04966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.007066 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779446e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 13 42 3 4 5 6 12 16 7 17 18 8 19 20 10 21 22 9 23 24 9 25 26 27 28 11 29 30 13 31 32 33 34 35 14 15 36 37 38 39 40 41 1.4938 0.9923 1.5023 1.4889 1.4895 1.557 1.5483 1.1253 1.5431 1.1243 1.103 1.5427 1.1022 1.1246 1.5449 1.1084 1.1096 1.5433 1.1074 1.1076 1.5427 1.1075 1.1074 1.1066 1.11 1.5431 1.1068 1.1056 1.5547 1.11 1.113 1.1035 1.1044 1.1049 1.5379 1.5461 1.1021 1.1049 1.1039 1.1079 1.1041 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 13 3 3 4 2 2 2 6 6 12 2 2 2 7 7 17 2 2 2 8 8 19 3 3 3 10 10 21 4 4 4 9 9 23 5 5 5 9 9 25 7 7 7 8 8 27 6 6 6 11 11 29 10 10 10 13 13 31 3 3 3 33 33 34 1 1 1 11 11 14 13 13 13 36 36 37 13 13 13 39 39 40 1 2 2 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 15 15 15 42 4 5 5 6 12 16 12 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 11 14 15 14 15 15 36 37 38 37 38 38 39 40 41 40 41 41 107.9571 112.1778 112.9139 110.1078 111.6564 111.5951 109.3116 109.9645 106.66 107.4399 111.9765 110.7283 109.0016 108.9957 108.8579 107.145 111.7352 108.9889 110.8843 108.7792 108.9813 107.3512 114.6438 110.1847 107.1595 109.3935 109.5857 105.4528 111.0028 109.102 108.7201 110.8738 109.4429 107.6119 111.0947 108.5961 109.0918 109.485 110.8674 107.613 109.2576 110.7821 109.4458 110.8056 109.4455 107.0664 111.9183 110.2032 108.5557 108.7854 110.7723 106.4641 115.0824 109.6342 109.2326 108.5881 107.888 106.0204 112.529 110.8511 109.4395 108.4431 107.2563 108.1667 109.4687 103.9444 108.9383 112.8736 110.3498 111.0186 110.5494 110.7835 109.9344 108.7701 107.9428 108.7908 111.104 109.9923 111.1894 108.31 107.678 108.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 12 12 12 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 11 14 15 6 12 16 6 12 16 7 17 18 7 17 18 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 33 34 35 33 34 35 33 34 35 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 31 32 13 31 32 13 31 32 1 14 15 1 14 15 1 14 15 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 61.1107 -178.0546 -59.6361 60.5213 -175.9555 -57.2535 -174.3532 -50.8301 67.872 -175.2685 62.8603 -54.7642 58.0774 -63.7938 178.5817 175.6136 55.3693 -62.5912 -58.146 -178.3904 63.6491 57.1058 -66.804 178.9523 -67.3354 168.7549 54.5111 176.4619 52.5522 -61.6916 73.7547 -47.8796 -167.1038 -161.7687 76.597 -42.6273 -46.0573 -167.6916 73.0842 -56.8989 -179.3697 63.5369 65.9599 -56.5108 -173.6043 -177.4867 60.0426 -57.0509 57.2285 -63.2361 179.7444 177.5956 57.131 -59.8885 -65.6566 173.8788 56.8593 -176.2098 62.5961 -53.6406 -51.8798 -173.0739 70.6893 63.2754 -57.9187 -174.1555 53.9208 176.2661 -65.902 175.3582 -62.2964 55.5355 -66.0858 56.2596 174.0915 -54.1767 -176.5079 65.6463 65.7609 -56.5704 -174.4161 -175.6594 62.0093 -55.8365 -170.2459 67.0253 -48.7472 -48.236 -170.9647 73.2627 68.4559 -54.2728 -170.0454 61.2441 -54.0042 -178.8708 -175.4691 69.2826 -55.584 -60.981 -176.2293 58.9041 -54.9007 -175.5532 64.1725 63.6196 -57.0329 -177.3072 -171.8786 67.4689 -52.8054 66.0279 -53.8896 -174.0568 -54.1766 -174.0941 65.7387 179.9047 59.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.770120 0.000000 5.289157 1.512839 0.000000 6.452274 1.503590 2.481506 0.000000 6.956887 1.502312 2.497153 2.457852 0.000000 4.252119 2.512509 1.550587 2.965423 3.860887 0.000000 7.219229 2.493844 3.841290 1.537558 2.921540 4.331153 0.000000 7.689347 2.493628 3.852793 2.916347 1.538863 5.001352 2.503894 0.000000 8.219755 2.952599 4.377158 2.530113 2.536377 5.280698 1.533054 1.532825 0.000000 2.917645 3.023726 2.576226 3.608797 4.387680 1.532823 4.610216 5.258744 5.633899 0.000000 2.445977 4.380532 3.930469 4.607032 5.820240 2.537267 5.517705 6.588145 6.751008 1.533029 0.000000 5.155609 2.507237 1.536015 3.842955 2.913932 2.526774 5.000797 4.317078 5.258945 3.065050 4.504011 0.000000 1.448670 5.430671 5.133125 5.790846 6.771824 3.909804 6.467528 7.381402 7.649434 2.558806 1.544773 5.417391 0.000000 2.330932 5.386285 5.498590 5.723668 6.607077 4.553007 6.046981 6.911385 7.161333 3.074128 2.569061 5.793748 1.526959 0.000000 2.414919 6.791107 6.425958 6.965244 8.191331 5.048349 7.633080 8.792764 8.924738 3.904536 2.529790 6.794290 1.535742 2.537221 0.000000 6.225404 2.179337 1.124254 2.726107 2.814940 2.169861 4.178344 4.236670 4.605898 3.516918 4.702765 2.166752 6.032856 6.507062 7.217574 0.000000 7.287457 2.185267 2.783024 1.111283 2.763510 3.401003 2.181608 3.353756 2.826755 4.380715 5.333779 4.185504 6.644666 6.722373 7.748070 2.555078 0.000000 5.843682 2.130313 2.673520 1.113070 3.414886 2.517386 2.172623 3.916271 3.487762 3.064006 3.768920 4.118125 5.020008 5.070331 6.063547 3.006115 1.788775 0.000000 6.772444 2.131584 2.710516 3.415848 1.111306 4.118485 3.914021 2.165749 3.486017 4.492023 6.007131 2.489951 6.818482 6.668937 8.299006 3.158755 3.778319 4.242676 0.000000 7.759976 2.184255 2.793105 2.768527 1.110951 4.244820 3.369484 2.183792 2.842267 5.075780 6.467746 3.288013 7.561776 7.531390 8.927265 2.650426 2.610542 3.777901 1.788228 0.000000 4.862948 2.780934 2.185484 2.625066 4.192518 1.108251 3.989865 5.178909 5.130292 2.171333 2.708560 3.485343 4.211162 4.817385 5.156628 2.472914 2.940179 1.890627 4.699860 4.467984 0.000000 4.320344 3.459886 2.172027 3.948037 4.660056 1.106441 5.380761 5.935286 6.276213 2.175684 2.829673 2.744949 4.175190 5.108730 5.146393 2.460048 4.193513 3.500466 4.790130 4.902635 1.765550 0.000000 7.875551 3.450372 4.646867 2.174752 3.924653 4.950859 1.104369 3.473337 2.182625 5.291115 5.980726 5.936028 6.970157 6.567056 7.984061 4.842341 2.492227 2.505176 4.963735 4.194854 4.385062 5.959760 0.000000 6.638811 2.753058 4.122457 2.171657 3.337697 4.414336 1.108648 2.788680 2.172283 4.311311 5.136124 5.136905 5.863847 5.236597 7.041460 4.707573 3.091871 2.471645 4.137806 4.052186 4.176801 5.515598 1.774138 0.000000 7.174028 2.757983 4.138969 3.339919 2.171489 5.106345 2.790480 1.108809 2.171449 5.032614 6.322961 4.447559 6.904407 6.258893 8.340075 4.766482 4.044978 4.151100 2.457430 3.091879 5.374619 6.086283 3.805437 2.616922 0.000000 8.611494 3.449176 4.661930 3.916983 2.174487 5.942903 3.473072 1.104506 2.181941 6.250217 7.627815 4.919973 8.395480 7.906922 9.833819 4.927132 4.173446 4.963021 2.499721 2.488648 6.170276 6.808533 4.330604 3.805072 1.773901 0.000000 8.858606 3.939523 5.411063 3.491664 3.496227 6.239706 2.178860 2.178326 1.105230 6.432073 7.475215 6.231120 8.244142 7.580535 9.492630 5.699780 3.839690 4.327116 4.321129 3.853491 6.065882 7.271616 2.536630 2.486919 2.483640 2.536564 0.000000 8.974918 3.410921 4.641888 2.833802 2.843123 5.639763 2.178837 2.178675 1.106006 6.246162 7.363924 5.586224 8.401066 8.047713 9.642001 4.601227 2.680282 3.844307 3.850010 2.701570 5.407282 6.544076 2.499303 3.090476 3.089702 2.497310 1.768411 0.000000 2.465610 3.466815 2.873066 4.384723 4.606514 2.182286 5.356219 5.548788 6.185333 1.108902 2.172875 2.762259 2.697362 3.231088 4.119309 3.867574 5.142011 4.024296 4.436701 5.339009 3.093266 2.502544 6.153876 5.017468 5.237009 6.442301 6.976420 6.826463 0.000000 3.405010 2.596531 2.751341 3.134924 3.918734 2.171574 3.831726 4.512868 4.848711 1.110283 2.182654 3.336468 2.895571 2.828718 4.310874 3.778892 4.095825 2.705288 4.106373 4.756511 2.583181 3.088261 4.567660 3.361846 4.157133 5.540636 5.542200 5.590966 1.762967 0.000000 3.395983 4.472767 4.246250 4.333792 5.963372 2.866973 5.121128 6.586400 6.496395 2.175386 1.105858 5.118650 2.175869 2.840773 2.791653 4.916275 5.037574 3.343882 6.338383 6.569531 2.599429 3.325103 5.399897 4.753873 6.370060 7.670134 7.163601 7.082723 3.083197 2.472653 0.000000 2.756156 4.947020 4.187282 5.172540 6.372029 2.679913 6.264660 7.309164 7.482942 2.173325 1.105952 4.701854 2.179563 3.511721 2.702135 4.780331 5.728522 4.319740 6.530464 6.888631 2.842924 2.529186 6.688194 6.021130 7.151135 8.321628 8.286898 7.986234 2.620650 3.089690 1.761461 0.000000 6.189764 2.894656 2.196813 4.236720 2.729903 3.483540 5.294058 4.164491 5.247245 4.127044 5.584928 1.094029 6.491606 6.788940 7.883855 2.448139 4.412569 4.739460 2.103101 2.878794 4.329363 3.671742 6.253023 5.554931 4.442894 4.539461 6.215847 5.447036 3.824490 4.281253 6.153746 5.776562 0.000000 4.606128 2.673183 2.185911 4.114036 3.076960 2.904986 5.040309 4.224761 5.294263 2.869248 4.340353 1.099011 4.978276 5.157578 6.442918 3.087995 4.693847 4.357585 2.482464 3.751513 3.907865 3.288020 6.047473 4.949518 4.080338 4.847593 6.149551 5.815269 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-94.0841 -91.9330 -98.9397 -1.4389 -6.4504 0.5163 0.9015 3.0526 -3.9541 -1.4389 -6.4504 0.5163 -16.3978 -3.4038 3.3323 9.4968 -10.0607 -20.3587 -16.1040 3.8453 2.7233 5.2994 -5083.9173 -1129.4309 -593.6325 -51.7279 -72.1272 -38.2675 1.7500 0.5232 6.2164 -985.1514 -990.3611 -283.5074 19.7594 5.0000 5.7523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.959650 0.000000 5.467717 1.502336 0.000000 6.600093 1.488916 2.482464 0.000000 7.134999 1.489461 2.493586 2.441349 0.000000 4.392672 2.531386 1.557043 2.999284 3.871278 0.000000 7.381331 2.513503 3.858291 1.543114 2.921600 4.381251 0.000000 7.873176 2.510051 3.862981 2.917542 1.542726 5.034049 2.516357 0.000000 8.401009 2.974912 4.397932 2.543610 2.544227 5.331459 1.543266 1.542702 0.000000 3.060962 3.063562 2.610979 3.616595 4.416212 1.544914 4.637653 5.299663 5.675767 0.000000 2.489292 4.464429 3.971084 4.689599 5.885499 2.558882 5.636854 6.690324 6.872179 1.543141 0.000000 5.392938 2.523152 1.548265 3.856457 2.914316 2.543173 5.036189 4.331441 5.286494 3.157030 4.569551 0.000000 1.493761 5.544173 5.220982 5.862024 6.874487 3.967032 6.566089 7.506129 7.768108 2.613921 1.554728 5.569183 0.000000 2.388264 5.470307 5.555773 5.736762 6.687774 4.574018 6.088503 7.013125 7.237754 3.083972 2.577066 5.940989 1.537942 0.000000 2.473998 6.883244 6.500884 7.007461 8.276018 5.097508 7.698953 8.898792 9.014392 3.955901 2.545435 6.945693 1.546055 2.541890 0.000000 6.395772 2.154447 1.125350 2.716884 2.817193 2.166908 4.179165 4.245718 4.616881 3.539206 4.722641 2.169772 6.099316 6.540708 7.263533 0.000000 7.445763 2.160041 2.779980 1.124265 2.741839 3.434890 2.185078 3.349276 2.832014 4.396737 5.412427 4.182245 6.717449 6.739103 7.787548 2.534813 0.000000 5.988573 2.121977 2.679885 1.102961 3.395620 2.566530 2.167480 3.912922 3.490812 3.072241 3.866558 4.146238 5.087686 5.064817 6.101782 2.994244 1.792090 0.000000 6.968521 2.121741 2.698446 3.394694 1.102227 4.117693 3.915747 2.165577 3.489728 4.532703 6.068251 2.481907 6.941159 6.787538 8.411883 3.152251 3.746099 4.223639 0.000000 7.949476 2.162737 2.794151 2.743247 1.124589 4.256182 3.350985 2.184792 2.830323 5.108984 6.527177 3.289495 7.661384 7.605610 9.002233 2.651235 2.563014 3.748033 1.794141 0.000000 4.982015 2.847308 2.200870 2.728111 4.248489 1.108373 4.113316 5.275283 5.249779 2.180006 2.736726 3.501590 4.252029 4.834231 5.165564 2.449042 3.023604 2.018775 4.736105 4.505744 0.000000 4.431593 3.461471 2.162183 3.997164 4.647672 1.109596 5.440181 5.946593 6.323892 2.183400 2.830341 2.696875 4.219921 5.122188 5.206359 2.464407 4.251075 3.579882 4.749099 4.900037 1.764955 0.000000 8.024837 3.457748 4.650576 2.173958 3.919376 4.991119 1.107435 3.490276 2.196817 5.306667 6.096386 5.959878 7.054207 6.588987 8.028361 4.821947 2.481345 2.492072 4.959625 4.160748 4.494237 6.020475 0.000000 6.797487 2.783319 4.142273 2.169126 3.337744 4.466744 1.107612 2.799783 2.178633 4.341309 5.269624 5.185858 5.973745 5.291272 7.124252 4.711343 3.094360 2.466637 4.147171 4.040429 4.306780 5.572204 1.787592 0.000000 7.345765 2.774565 4.141225 3.328346 2.167080 5.129215 2.797403 1.107489 2.178590 5.065168 6.422992 4.466778 7.030099 6.370728 8.453356 4.768039 4.034035 4.138475 2.463253 3.093170 5.466082 6.082646 3.823958 2.625014 0.000000 8.796423 3.455401 4.660072 3.917688 2.173484 5.964120 3.490516 1.107433 2.196236 6.289168 7.723032 4.911529 8.523320 8.022283 9.945296 4.925227 4.162912 4.958605 2.488982 2.483039 6.253072 6.801270 4.354098 3.824530 1.787503 0.000000 9.045656 3.971850 5.437503 3.509301 3.509860 6.298702 2.195013 2.194814 1.106587 6.482610 7.615060 6.268026 8.377587 7.673923 9.597726 5.713692 3.848086 4.336488 4.335035 3.845954 6.197679 7.326635 2.564545 2.504397 2.506782 2.562436 0.000000 9.139942 3.400346 4.634498 2.831991 2.830773 5.663950 2.180472 2.179973 1.110032 6.265978 7.456798 5.576962 8.495248 8.101574 9.703169 4.582393 2.662469 3.830451 3.827973 2.658444 5.492713 6.569228 2.502919 3.092990 3.093045 2.504170 1.782610 0.000000 2.636577 3.458676 2.892457 4.351044 4.586758 2.189212 5.327487 5.523227 6.165675 1.106754 2.169365 2.852260 2.767993 3.244468 4.218884 3.898319 5.129752 4.001378 4.432772 5.343895 3.097679 2.510790 6.122029 4.980448 5.192450 6.415820 6.959556 6.794644 0.000000 3.570461 2.659347 2.797290 3.099263 3.983750 2.167109 3.825086 4.587795 4.887084 1.105648 2.194070 3.485710 2.951783 2.848628 4.333540 3.794388 4.067770 2.631044 4.212992 4.810711 2.568315 3.085238 4.531487 3.364007 4.238883 5.624768 5.591248 5.602897 1.772281 0.000000 3.440251 4.592662 4.281321 4.455547 6.071736 2.862085 5.311009 6.760135 6.688919 2.182766 1.109992 5.183319 2.179326 2.888217 2.732775 4.905504 5.131506 3.473239 6.441429 6.649994 2.594328 3.287149 5.581370 4.981169 6.557825 7.837595 7.388674 7.232085 3.085264 2.495487 0.000000 2.718749 5.020470 4.214075 5.294648 6.416134 2.711979 6.419499 7.395835 7.619468 2.179844 1.113046 4.698900 2.172352 3.513880 2.750050 4.802494 5.854555 4.482581 6.543360 6.935702 2.907047 2.530389 6.859337 6.181277 7.225428 8.390987 8.442126 8.099712 2.589148 3.100331 1.775637 0.000000 6.448148 2.926448 2.219006 4.257539 2.760285 3.503957 5.340061 4.203069 5.287321 4.229562 5.660698 1.103476 6.661390 6.966303 8.048145 2.449737 4.403137 4.768610 2.137394 2.894919 4.345635 3.624992 6.281255 5.620172 4.496249 4.550821 6.266015 5.441819 3.928210 4.451224 6.229193 5.777009 0.000000 4.865801 2.702609 2.198647 4.135728 3.066894 2.936393 5.087743 4.232635 5.325014 2.985756 4.440042 1.104392 5.170526 5.355854 6.641813 3.094373 4.701386 4.401205 2.459613 3.747829 3.959101 3.247525 6.091337 5.013718 4.095340 4.830025 6.192341 5.811602 2.423985 3.154311 5.155748 4.733727 1.791207 0.000000 5.157400 3.459735 2.180951 4.652621 3.987338 2.640896 5.950208 5.426821 6.318893 3.298208 4.478698 1.104886 5.482128 6.115833 6.748982 2.581555 4.904326 4.758078 3.564312 4.248862 3.642223 2.329012 6.806616 6.090669 5.551436 6.005000 7.320063 6.565860 2.880128 3.930283 5.197681 4.353137 1.778141 1.789230 0.000000 2.581932 4.809351 5.008833 5.275940 5.892243 4.293521 5.578452 6.176715 6.565456 2.782830 2.863515 5.250642 2.183993 1.102106 3.499087 6.069630 6.326626 4.789988 5.901502 6.875620 4.724951 4.930652 6.227634 4.753866 5.467303 7.136725 6.997351 7.472781 2.744840 2.358232 3.336052 3.836818 6.214385 4.542663 5.546980 0.000000 3.376238 5.421449 5.681744 5.403282 6.681332 4.695449 5.602527 6.873721 6.865346 3.366071 2.816282 6.323530 2.189068 1.104905 2.860114 6.594808 6.397711 4.652425 6.952713 7.560703 4.717384 5.374970 5.949347 4.786845 6.278389 7.925693 7.234367 7.717712 3.830548 2.924816 2.689994 3.838467 7.324879 5.836122 6.596263 1.794188 0.000000 2.653329 6.495751 6.593831 6.797682 7.647315 5.630597 7.055182 7.896249 8.158448 4.117702 3.527369 6.858553 2.177513 1.103910 2.728394 7.600793 7.819225 6.147038 7.680468 8.605336 5.921446 6.111828 7.546187 6.187689 7.166262 8.869955 8.515437 9.069021 4.120076 3.908340 3.855918 4.334696 7.870403 6.187988 6.995048 1.784058 1.795886 0.000000 2.789548 7.221845 6.622000 7.371768 8.631998 5.141290 8.235308 9.409607 9.549345 4.230410 2.758214 7.024722 2.202508 3.511349 1.107850 7.275478 8.039426 6.448806 8.744840 9.265693 5.201596 5.021573 8.556931 7.776975 9.056255 10.444146 10.220125 10.151879 4.462066 4.836134 3.008836 2.497744 8.122223 6.847758 6.666266 4.355687 3.862549 3.760520 0.000000 2.673034 7.703363 7.377485 7.900667 9.041088 6.042824 8.494036 9.590820 9.767404 4.783571 3.504688 7.693789 2.185568 2.788173 1.104149 8.204148 8.740222 7.037615 9.106832 9.834501 6.193584 6.152528 8.854033 7.825310 9.047350 10.616126 10.286320 10.522832 4.878997 5.081844 3.773669 3.732233 8.788242 7.273264 7.497120 3.758274 3.241525 2.516518 1.793057 0.000000 3.444418 6.987015 6.740034 6.877448 8.420080 5.320419 7.462655 8.941470 8.868089 4.286483 2.852143 7.401604 2.201951 2.808640 1.105684 7.442189 7.633083 5.894606 8.692375 9.114462 5.166714 5.551668 7.647426 6.895683 8.531909 10.022582 9.398228 9.536238 4.783295 4.504300 2.586216 3.189914 8.492630 7.159320 7.298756 3.848412 2.682706 3.065789 1.787124 1.793055 0.000000 0.992331 6.316214 5.600172 6.967741 7.509939 4.440673 7.904725 8.396807 8.934022 3.354432 2.659952 5.469718 2.032252 3.262778 2.632641 6.420735 7.709148 6.328939 7.323151 8.229226 5.032539 4.233656 8.528998 7.426250 7.964619 9.307510 9.656213 9.591049 2.925593 4.096809 3.642593 2.462174 6.520553 5.088418 5.039300 3.513591 4.155132 3.550216 2.529687 2.917476 3.671198 0.000000 0.9792681 0.2465716 0.2243537 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= 202 202 202 202 202 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9518 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.16D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.224264988694 -640.344544641172 -0.120279652478 -640.647952813813 -0.303408172641 -640.653296750612 -0.005343936798 -640.658684658303 -0.005387907691 -640.658762832088 -0.000078173786 -640.658772313236 -0.000009481148 -640.658839818002 -0.000067504765 -640.658840302406 -0.000000484404 -640.658840455945 -0.000000153539 -640.658840609720 -0.000000153775 -640.658840613438 -0.000000003718 -640.658840613560 -0.000000000122 -640.658840613598 -0.000000000038 -640.658840613580 0.000000000019 -640.658840614 15 6.375651138101e+02 -3.669768255050e+03 1.301525335010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77932722e-01 -1.71887112e-01 -8.09693608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 1 1 -0.000144123 -0.005308505 0.027156654 -0.007435616 -0.007871052 -0.011102976 0.001428854 0.003174249 0.000458706 0.012200377 0.005032507 0.008147079 0.010627394 0.002900712 0.010502824 -0.004193532 0.000847472 -0.001959853 0.001995709 0.003953196 -0.003047934 -0.001981153 -0.001368901 0.004527344 -0.003128650 0.005050477 0.002091890 -0.002867020 0.002643579 0.003753040 -0.003252860 0.004121439 0.002029208 -0.000868664 0.000218771 0.003551933 0.005048253 0.004831287 -0.010004165 -0.004170361 0.002139704 0.003660339 0.002441652 0.006975385 0.002403272 -0.001088376 0.001669640 0.000692978 -0.004100959 -0.004136846 -0.002354959 -0.006477969 -0.000098798 0.002604396 -0.001143132 0.003084804 -0.003994515 -0.002734920 -0.001920407 -0.005691946 0.001873488 -0.001604111 -0.000577081 0.000113245 -0.001978143 -0.000059122 -0.000584202 0.000673941 -0.002599309 0.000010282 -0.001833386 0.000125413 0.000921203 -0.000855843 -0.001569031 -0.002154076 -0.001483940 0.000443713 -0.000527104 0.001238584 0.000628410 -0.000627404 -0.002161306 -0.001971874 0.001208311 0.000441008 -0.002368124 -0.000278884 -0.002310844 -0.002680762 -0.000670712 0.001781364 -0.001120988 0.003061762 -0.003537165 -0.000543256 -0.004933229 -0.003921868 0.001186325 0.000877044 0.002807861 0.002466425 0.003731169 -0.004360932 -0.003773855 -0.002265722 -0.001688917 0.000228324 -0.001901317 0.005937663 -0.005115573 0.005433617 0.000602075 0.001101239 0.000285172 -0.007602356 -0.005783812 0.002311056 0.001222011 0.004562235 -0.001294679 0.006305156 -0.005165346 0.005256075 -0.013609560 -0.010837265 0.027156654 0.004801542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.664494639558 -640.664518618257 -0.000023978699 -640.664517261986 0.000001356271 -640.664519215493 -0.000001953507 -640.664519239282 -0.000000023789 -640.664519241043 -0.000000001761 -640.664519241050 -0.000000000007 -640.664519241033 0.000000000017 -640.664519241 8 6.371875371197e+02 -3.650061591745e+03 1.291879334598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743733 -13.976683 -9.950246 -9.919392 -9.906257 -9.905195 -9.886419 -9.884277 -9.884051 -9.883127 -9.882898 -9.881086 -9.875634 -9.873360 -9.872225 -0.910429 -0.828745 -0.727083 -0.713690 -0.686076 -0.670610 -0.653222 -0.615674 -0.604067 -0.570804 -0.548597 -0.535403 -0.497473 -0.495266 -0.476785 -0.436864 -0.425118 -0.408653 -0.397588 -0.395262 -0.388637 -0.384422 -0.378742 -0.363572 -0.360704 -0.356831 -0.345609 -0.337997 -0.326751 -0.320894 -0.317082 -0.311665 -0.309053 -0.301915 -0.299599 -0.292696 -0.281684 -0.277125 -0.271518 -0.266155 -0.260247 -0.256241 -0.253425 -0.206259 -0.154369 0.048028 0.080898 0.091987 0.098204 0.101607 0.102461 0.106984 0.114312 0.117655 0.119616 0.123401 0.126730 0.134544 0.138550 0.147620 0.150403 0.152863 0.156292 0.159933 0.167151 0.169079 0.174367 0.179250 0.184272 0.188256 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22.645605 22.653727 22.661347 22.681490 22.684169 22.688862 22.713936 31.573108 41.533034 29.118477 22.049268 15.962377 15.960258 15.958055 15.958094 15.957066 15.958669 15.957433 15.957181 15.957579 15.955808 15.956215 15.957350 15.955710 2.486925 1.663857 1.375042 1.471209 1.470826 1.415496 1.434714 1.339393 1.385449 1.466720 1.423729 1.407899 1.566879 1.310513 1.191276 0.984916 1.285085 0.954966 1.075653 1.064723 1.121412 1.128213 1.091115 1.091997 1.108042 1.112647 1.123993 1.136077 1.143887 1.208875 1.198026 1.196882 1.303577 1.172308 1.346752 1.140646 1.343443 1.211484 1.142361 1.415119 1.410606 1.654409 1.511948 2.239538 1.645601 1.305676 1.138631 1.188092 1.261405 1.275747 1.271831 1.083790 1.231751 1.271953 1.168207 1.145897 1.000227 1.123533 1.196593 1.091700 1.212643 1.192240 1.106415 1.219268 1.275424 1.065653 1.238919 1.191774 1.216526 1.230835 1.344985 1.116082 1.246558 1.264916 1.301606 1.370141 1.275699 1.273055 1.337162 1.218911 1.426374 1.366889 1.466085 1.353630 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2017-11-23T00:36:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H -0.453912 -0.114545 0.051117 -0.359373 -0.357637 -0.495842 -0.409136 -0.404938 -0.402990 -0.384172 -0.496301 -0.806830 0.349597 -0.754526 -0.762136 0.185115 0.181314 0.207410 0.220388 0.173606 0.205756 0.203544 0.190479 0.204492 0.204169 0.191101 0.212594 0.192113 0.232615 0.246888 0.207543 0.195007 0.222763 0.243449 0.218022 0.249388 0.201525 0.227228 0.207816 0.237759 0.214389 0.325152 0.00000 -9.90519 -9.88642 -9.88428 -9.88405 -9.88313 -9.88290 -9.88109 -9.87563 -9.87336 -9.87222 -0.91043 -0.82874 -0.72708 -0.71369 -0.68608 -0.67061 -0.65322 -0.61567 -0.60407 -0.57080 -0.54860 -0.53540 -0.49747 -0.49527 -0.47678 -0.43686 -0.42512 -0.40865 -0.39759 -0.39526 -0.38864 -0.38442 -0.37874 -0.36357 -0.36070 -0.35683 -0.34561 -0.33800 -0.32675 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200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74373 -13.97668 -9.95025 -9.91939 -9.90626 -9.90519 -9.88642 -9.88428 -9.88405 -9.88313 -9.88290 -9.88109 -9.87563 -9.87336 -9.87222 -0.91043 -0.82874 -0.72708 -0.71369 -0.68608 -0.67061 -0.65322 -0.61567 -0.60407 -0.57080 -0.54860 -0.53540 -0.49747 -0.49527 -0.47678 -0.43686 -0.42512 -0.40865 -0.39759 -0.39526 -0.38864 -0.38442 -0.37874 -0.36357 -0.36070 -0.35683 -0.34561 -0.33800 -0.32675 -0.32089 -0.31708 -0.31166 -0.30905 -0.30192 -0.29960 -0.29270 -0.28168 -0.27712 -0.27152 -0.26616 -0.26025 -0.25624 -0.25343 -0.20626 -0.15437 0.04803 0.08090 0.09199 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85942 0.94630 0.93034 1.29310 1.01517 1.11691 0.50073 0.25703 0.40650 1.15944 0.83081 0.82974 0.79672 1.00101 0.95473 1.03910 0.17069 0.12876 0.19147 1.17442 0.81407 0.72972 0.56822 0.86755 0.81312 0.88294 0.05702 -0.00542 0.05389 1.17433 0.81419 0.73038 0.62860 0.93318 0.85203 0.84378 0.17851 0.07429 0.13288 1.17433 0.81419 0.73042 0.63193 0.82062 0.90354 0.90475 0.08663 0.12879 0.15941 1.17431 0.81413 0.72133 0.65758 0.86031 0.90426 0.88714 0.08420 0.20250 0.17640 1.17429 0.81422 0.72331 0.62629 0.87814 0.87527 0.90562 0.10926 0.13347 0.16442 1.17429 0.81422 0.72319 0.62674 0.91107 0.86407 0.88461 0.16034 0.08430 0.15733 1.17430 0.81428 0.72419 0.61231 0.87662 0.89580 0.88227 0.13143 0.16546 0.12273 1.17425 0.81422 0.72005 0.62793 0.86429 0.91430 0.89110 0.04945 0.19036 0.13321 1.17433 0.81415 0.72321 0.63737 0.87291 0.90080 0.87814 0.06611 0.23307 0.15318 1.17424 0.81429 0.72353 0.71153 0.91885 0.89511 0.89700 0.23835 0.22080 0.19539 1.17456 0.81397 0.74528 0.47189 0.87718 0.78504 0.81091 -0.00293 -0.01098 0.02764 1.17423 0.81428 0.72633 0.69889 0.92689 0.88631 0.90372 0.22750 0.17632 0.19972 1.17427 0.81425 0.72632 0.69416 0.88495 0.91152 0.91079 0.18101 0.22516 0.21251 0.51403 0.30612 0.51004 0.31999 0.52041 0.26655 0.52032 0.25448 0.51014 0.32870 0.51718 0.27772 0.51438 0.28720 0.51410 0.29679 0.51215 0.28471 0.51206 0.28508 0.51410 0.29619 0.51574 0.27189 0.51313 0.29879 0.51275 0.25642 0.51319 0.24768 0.51289 0.29060 0.51349 0.29905 0.51374 0.26577 0.50934 0.25303 0.51119 0.27540 0.51066 0.24059 0.50994 0.29285 0.50984 0.26727 0.51087 0.28765 0.50873 0.25636 0.50958 0.27854 0.49208 0.18662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H -0.457889 -0.102485 0.044468 -0.362182 -0.354605 -0.482161 -0.404296 -0.400163 -0.399405 -0.379160 -0.453258 -0.789079 0.307444 -0.734185 -0.734928 0.179851 0.169974 0.213045 0.225206 0.161159 0.205099 0.198416 0.189118 0.203141 0.202861 0.189708 0.212369 0.188076 0.230825 0.239133 0.196503 0.187452 0.220489 0.237625 0.213406 0.248757 0.197205 0.222887 0.201482 0.234908 0.211886 0.321302 0.00000 -2.05015747e-01 -1.14133935e-01 -8.56030522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5211 -0.2901 -2.1758 2.2561 -93.3989 -92.1182 -99.5436 -1.1854 -7.2792 0.4004 1.6213 2.9020 -4.5233 -1.1854 -7.2792 0.4004 -8.0235 -3.6645 0.2025 9.2937 -10.1083 -23.1321 -17.9673 4.1659 1.5915 5.3210 -5208.0248 -1161.0592 -585.6695 -65.4608 -84.1371 -42.1053 0.4584 -2.4395 2.4878 -1012.3196 -1027.4867 -286.9347 17.5346 5.4436 4.7738 0 -640.6645192 3.647E-9 2.393E-5 1.2054285,2.1575646,-3.3629931,-0.8813246,-5.4119361,0.297715 C01 [X(C13H27N1O1)] -0.2050157 -0.1141339 -0.8560305 @ -0.000042144 0.000070988 -0.000020382 0.000042902 0.000005126 0.000042953 0.000010487 -0.000057019 -0.000020131 0.000002741 0.000042232 -0.000061897 -0.000030297 -0.000021163 0.000038311 0.000015948 0.000036028 0.000030424 -0.000008835 -0.000018376 0.000006370 0.000003561 0.000029970 -0.000019109 0.000009073 0.000009500 0.000010987 -0.000028166 -0.000014121 0.000022968 -0.000037791 0.000007875 -0.000053032 -0.000035029 0.000041676 0.000013344 0.000057096 -0.000078174 0.000108930 -0.000009461 0.000040971 -0.000016526 0.000006113 0.000000198 -0.000019023 -0.000003843 0.000004925 0.000019059 -0.000013104 -0.000030187 -0.000002284 0.000004686 -0.000013340 0.000003322 0.000008983 0.000014727 0.000003199 0.000000246 -0.000003922 -0.000021125 0.000011871 -0.000015530 -0.000006840 -0.000018250 -0.000015690 0.000004082 0.000001065 -0.000009714 -0.000016570 0.000005442 -0.000001326 -0.000012214 0.000001802 0.000005076 -0.000007340 -0.000006281 0.000001707 -0.000002146 -0.000001916 -0.000005323 -0.000009809 -0.000004137 -0.000007482 -0.000015240 0.000023315 0.000007644 -0.000005533 -0.000000161 0.000014927 0.000000311 0.000011448 0.000004410 0.000004872 -0.000002741 -0.000010527 0.000015740 0.000004576 0.000001714 0.000022753 -0.000006378 0.000000121 0.000011720 0.000011698 -0.000012844 0.000002309 -0.000002471 -0.000010070 -0.000005495 -0.000008921 -0.000000584 -0.000021036 0.000001381 0.000022757 -0.000002305 -0.000009227 -0.000013860 -0.000007518 0.000000142 0.000013274 0.000012180 0.000004565 0.000003192 -0.000010152 0.000030013 -0.000039785 -0.000018128 186.14519999999993 AuxInfo=1/0/N:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000216092 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4785.inp" -scrdir="/scratch/" chk=000216092-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 000216092 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000035 0.022563 0.009286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.738914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.3302121996 204 468 204 60 60 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.959650 0.000000 5.467717 1.502336 0.000000 6.600093 1.488916 2.482464 0.000000 7.134999 1.489461 2.493586 2.441349 0.000000 4.392672 2.531386 1.557043 2.999284 3.871278 0.000000 7.381331 2.513503 3.858291 1.543114 2.921600 4.381251 0.000000 7.873176 2.510050 3.862980 2.917541 1.542726 5.034049 2.516356 0.000000 8.401009 2.974912 4.397932 2.543609 2.544226 5.331459 1.543266 1.542702 0.000000 3.060961 3.063563 2.610980 3.616596 4.416213 1.544915 4.637653 5.299663 5.675767 0.000000 2.489291 4.464429 3.971084 4.689599 5.885499 2.558883 5.636855 6.690324 6.872179 1.543141 0.000000 5.392938 2.523152 1.548265 3.856457 2.914316 2.543174 5.036189 4.331441 5.286494 3.157031 4.569551 0.000000 1.493762 5.544173 5.220981 5.862024 6.874487 3.967032 6.566089 7.506129 7.768107 2.613920 1.554728 5.569184 0.000000 2.388264 5.470307 5.555772 5.736762 6.687774 4.574018 6.088503 7.013125 7.237754 3.083971 2.577066 5.940989 1.537942 0.000000 2.473998 6.883244 6.500884 7.007462 8.276018 5.097508 7.698953 8.898791 9.014392 3.955900 2.545435 6.945694 1.546055 2.541890 0.000000 6.395771 2.154447 1.125350 2.716884 2.817193 2.166908 4.179166 4.245718 4.616881 3.539207 4.722641 2.169773 6.099316 6.540708 7.263534 0.000000 7.445762 2.160041 2.779981 1.124265 2.741839 3.434889 2.185079 3.349276 2.832014 4.396737 5.412427 4.182245 6.717448 6.739103 7.787549 2.534813 0.000000 5.988573 2.121977 2.679885 1.102961 3.395619 2.566530 2.167480 3.912921 3.490811 3.072242 3.866559 4.146238 5.087685 5.064817 6.101783 2.994244 1.792090 0.000000 6.968521 2.121741 2.698446 3.394694 1.102228 4.117694 3.915747 2.165577 3.489728 4.532703 6.068252 2.481906 6.941159 6.787538 8.411883 3.152252 3.746100 4.223639 0.000000 7.949476 2.162737 2.794151 2.743246 1.124589 4.256182 3.350984 2.184791 2.830322 5.108985 6.527178 3.289495 7.661384 7.605610 9.002233 2.651235 2.563014 3.748032 1.794142 0.000000 4.982014 2.847308 2.200870 2.728111 4.248489 1.108372 4.113316 5.275282 5.249779 2.180005 2.736725 3.501590 4.252028 4.834231 5.165564 2.449042 3.023604 2.018776 4.736105 4.505743 0.000000 4.431593 3.461471 2.162184 3.997165 4.647672 1.109596 5.440181 5.946592 6.323892 2.183401 2.830341 2.696876 4.219921 5.122188 5.206360 2.464407 4.251075 3.579882 4.749099 4.900037 1.764954 0.000000 8.024837 3.457748 4.650576 2.173958 3.919375 4.991118 1.107436 3.490276 2.196817 5.306666 6.096386 5.959879 7.054206 6.588987 8.028361 4.821947 2.481345 2.492072 4.959626 4.160748 4.494237 6.020474 0.000000 6.797487 2.783319 4.142273 2.169126 3.337743 4.466744 1.107612 2.799782 2.178633 4.341309 5.269624 5.185858 5.973745 5.291272 7.124252 4.711343 3.094360 2.466637 4.147171 4.040429 4.306780 5.572204 1.787591 0.000000 7.345765 2.774566 4.141225 3.328346 2.167080 5.129216 2.797403 1.107489 2.178589 5.065168 6.422993 4.466778 7.030099 6.370728 8.453356 4.768039 4.034036 4.138475 2.463253 3.093170 5.466082 6.082647 3.823958 2.625014 0.000000 8.796423 3.455402 4.660072 3.917689 2.173484 5.964120 3.490516 1.107434 2.196236 6.289169 7.723032 4.911529 8.523320 8.022283 9.945296 4.925227 4.162913 4.958604 2.488982 2.483039 6.253072 6.801271 4.354098 3.824529 1.787502 0.000000 9.045656 3.971851 5.437503 3.509300 3.509860 6.298702 2.195012 2.194814 1.106588 6.482610 7.615060 6.268027 8.377586 7.673923 9.597726 5.713693 3.848087 4.336487 4.335036 3.845954 6.197679 7.326635 2.564545 2.504397 2.506782 2.562436 0.000000 9.139941 3.400347 4.634498 2.831990 2.830773 5.663950 2.180471 2.179973 1.110032 6.265978 7.456798 5.576962 8.495247 8.101574 9.703169 4.582393 2.662469 3.830450 3.827974 2.658444 5.492713 6.569227 2.502918 3.092989 3.093046 2.504171 1.782610 0.000000 2.636576 3.458676 2.892457 4.351045 4.586759 2.189213 5.327487 5.523226 6.165675 1.106755 2.169366 2.852260 2.767993 3.244467 4.218884 3.898320 5.129752 4.001378 4.432772 5.343895 3.097679 2.510791 6.122028 4.980448 5.192450 6.415820 6.959557 6.794644 0.000000 3.570461 2.659347 2.797290 3.099263 3.983750 2.167109 3.825086 4.587794 4.887083 1.105648 2.194071 3.485711 2.951783 2.848628 4.333540 3.794388 4.067770 2.631043 4.212992 4.810711 2.568315 3.085238 4.531486 3.364007 4.238883 5.624768 5.591248 5.602896 1.772282 0.000000 3.440251 4.592662 4.281321 4.455547 6.071735 2.862085 5.311009 6.760134 6.688918 2.182766 1.109993 5.183319 2.179325 2.888217 2.732775 4.905504 5.131505 3.473239 6.441429 6.649993 2.594328 3.287149 5.581369 4.981169 6.557825 7.837595 7.388674 7.232084 3.085264 2.495486 0.000000 2.718748 5.020470 4.214075 5.294648 6.416134 2.711978 6.419499 7.395834 7.619467 2.179843 1.113046 4.698900 2.172352 3.513880 2.750050 4.802494 5.854555 4.482581 6.543360 6.935702 2.907047 2.530389 6.859337 6.181277 7.225428 8.390987 8.442125 8.099712 2.589148 3.100331 1.775637 0.000000 6.448148 2.926448 2.219007 4.257539 2.760285 3.503957 5.340061 4.203069 5.287321 4.229563 5.660698 1.103476 6.661390 6.966304 8.048145 2.449737 4.403138 4.768610 2.137394 2.894919 4.345635 3.624992 6.281255 5.620172 4.496250 4.550821 6.266015 5.441820 3.928211 4.451225 6.229194 5.777009 0.000000 4.865801 2.702608 2.198646 4.135727 3.066893 2.936393 5.087742 4.232634 5.325013 2.985756 4.440042 1.104391 5.170525 5.355853 6.641813 3.094373 4.701386 4.401204 2.459613 3.747829 3.959100 3.247525 6.091336 5.013717 4.095339 4.830025 6.192341 5.811602 2.423985 3.154310 5.155748 4.733727 1.791207 0.000000 5.157400 3.459735 2.180951 4.652621 3.987339 2.640896 5.950208 5.426821 6.318893 3.298209 4.478698 1.104886 5.482127 6.115832 6.748982 2.581555 4.904326 4.758078 3.564312 4.248862 3.642223 2.329012 6.806616 6.090669 5.551437 6.005000 7.320063 6.565860 2.880128 3.930283 5.197681 4.353137 1.778141 1.789230 0.000000 2.581932 4.809351 5.008832 5.275940 5.892242 4.293521 5.578451 6.176715 6.565456 2.782829 2.863515 5.250642 2.183993 1.102106 3.499087 6.069630 6.326626 4.789988 5.901501 6.875619 4.724950 4.930652 6.227633 4.753866 5.467302 7.136725 6.997351 7.472781 2.744840 2.358232 3.336052 3.836817 6.214385 4.542663 5.546979 0.000000 3.376238 5.421449 5.681744 5.403283 6.681332 4.695448 5.602527 6.873721 6.865346 3.366070 2.816282 6.323530 2.189067 1.104905 2.860114 6.594808 6.397711 4.652425 6.952713 7.560703 4.717384 5.374970 5.949346 4.786845 6.278390 7.925693 7.234367 7.717712 3.830548 2.924816 2.689993 3.838466 7.324879 5.836121 6.596263 1.794188 0.000000 2.653330 6.495751 6.593831 6.797682 7.647315 5.630597 7.055182 7.896249 8.158448 4.117702 3.527369 6.858554 2.177513 1.103911 2.728393 7.600793 7.819226 6.147039 7.680469 8.605336 5.921446 6.111829 7.546187 6.187690 7.166263 8.869956 8.515438 9.069021 4.120076 3.908340 3.855918 4.334696 7.870404 6.187988 6.995047 1.784059 1.795887 0.000000 2.789548 7.221845 6.622000 7.371768 8.631998 5.141290 8.235308 9.409606 9.549345 4.230410 2.758214 7.024722 2.202508 3.511349 1.107850 7.275479 8.039426 6.448806 8.744840 9.265693 5.201596 5.021573 8.556931 7.776975 9.056255 10.444146 10.220125 10.151879 4.462066 4.836134 3.008836 2.497744 8.122224 6.847758 6.666266 4.355686 3.862548 3.760519 0.000000 2.673034 7.703364 7.377485 7.900668 9.041088 6.042825 8.494036 9.590820 9.767404 4.783570 3.504689 7.693790 2.185568 2.788173 1.104149 8.204149 8.740222 7.037616 9.106832 9.834501 6.193584 6.152529 8.854033 7.825311 9.047350 10.616126 10.286320 10.522832 4.878997 5.081844 3.773670 3.732234 8.788243 7.273264 7.497120 3.758274 3.241525 2.516518 1.793056 0.000000 3.444419 6.987016 6.740035 6.877449 8.420080 5.320420 7.462656 8.941470 8.868090 4.286483 2.852143 7.401605 2.201952 2.808641 1.105684 7.442190 7.633084 5.894607 8.692376 9.114462 5.166714 5.551668 7.647426 6.895683 8.531910 10.022582 9.398228 9.536239 4.783296 4.504301 2.586216 3.189915 8.492631 7.159321 7.298756 3.848412 2.682706 3.065789 1.787124 1.793056 0.000000 0.992330 6.316214 5.600173 6.967742 7.509939 4.440674 7.904726 8.396807 8.934022 3.354432 2.659952 5.469718 2.032252 3.262777 2.632641 6.420736 7.709148 6.328939 7.323151 8.229226 5.032539 4.233656 8.528998 7.426250 7.964619 9.307510 9.656213 9.591049 2.925593 4.096809 3.642593 2.462174 6.520554 5.088418 5.039300 3.513590 4.155131 3.550215 2.529687 2.917476 3.671198 0.000000 C13H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:12,14,15,9,7,8,10,6,11,4,5,3,13,2,1/E:(2,3)(5,6)(10,11)/rA:42ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s6;s10;s3;s1s11;s13;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9792681 0.2465716 0.2243537 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= 10440 NPrTT= 51117 LenC2= 9518 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.16D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.242904006740 -640.355414447409 -0.112510440670 -640.650789679719 -0.295375232310 -640.658011925692 -0.007222245973 -640.664313263649 -0.006301337957 -640.664393138949 -0.000079875300 -640.664404075067 -0.000010936118 -640.664491770862 -0.000087695795 -640.664492127241 -0.000000356379 -640.664492367436 -0.000000240196 -640.664492489480 -0.000000122043 -640.664492492810 -0.000000003331 -640.664492492888 -0.000000000078 -640.664492492935 -0.000000000048 -640.664492492925 0.000000000011 -640.664492493 15 6.371876807155e+02 -3.650061794990e+03 1.291879409582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078243. IVT= 146278 IEndB= 146278 NGot= 939524096 MDV= 720753314 LenX= 720753314 LenY= 720711257 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= 20910 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944058. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.27D+02 1.78D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 7.96D+00 4.19D-01. 126 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 1.75D-02 1.06D-02. 126 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 2.64D-06 1.32D-04. 48 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.27D-10 8.76D-07. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 4.73D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 555 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.774 -4.005 148.170 5.870 1.251 131.940 230.337 -5.684 234.344 1.906 2.761 227.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2819.100S 2017-11-23T00:48:29.000+01:00 -18.74373 -13.97668 -9.95024 -9.91939 -9.90626 -9.90520 -9.88642 -9.88428 -9.88405 -9.88313 -9.88290 -9.88109 -9.87563 -9.87336 -9.87222 -0.91043 -0.82874 -0.72708 -0.71369 -0.68608 -0.67061 -0.65322 -0.61567 -0.60407 -0.57080 -0.54860 -0.53540 -0.49747 -0.49527 -0.47678 -0.43686 -0.42512 -0.40865 -0.39759 -0.39526 -0.38864 -0.38442 -0.37874 -0.36357 -0.36070 -0.35683 -0.34561 -0.33800 -0.32675 -0.32089 -0.31708 -0.31167 -0.30905 -0.30192 -0.29960 -0.29270 -0.28168 -0.27713 -0.27152 -0.26615 -0.26025 -0.25624 -0.25343 -0.20626 -0.15437 0.04803 0.08090 0.09199 0.09820 0.10161 0.10246 0.10698 0.11431 0.11766 0.11962 0.12341 0.12673 0.13455 0.13855 0.14762 0.15040 0.15286 0.15629 0.15993 0.16715 0.16908 0.17437 0.17925 0.18427 0.18826 0.19236 0.19576 0.20200 0.20593 0.20725 0.21056 0.21089 0.21928 0.22120 0.22557 0.23510 0.23778 0.24304 0.24588 0.25709 0.26485 0.26721 0.28609 0.29132 0.29841 0.30193 0.31347 0.32341 0.32556 0.33089 0.33819 0.34500 0.35294 0.35605 0.36694 0.37859 0.38700 0.39178 0.39841 0.41178 0.41636 0.42698 0.43675 0.44229 0.45159 0.46835 0.47483 0.47851 0.48543 0.49748 0.50212 0.52158 0.52931 0.54003 0.55746 0.57502 0.58245 0.59900 0.61981 0.68844 0.70879 0.73300 0.79384 0.82275 0.83598 0.85185 0.85627 0.86645 0.87809 0.90581 0.92675 0.93599 0.95292 0.96579 0.98610 0.99978 1.01012 1.02509 1.03567 1.04429 1.05590 1.07290 1.07654 1.08809 1.11242 1.11335 1.12608 1.13442 1.14178 1.14521 1.15004 1.15600 1.16133 1.17801 1.18978 1.21337 1.22625 1.25066 1.25279 1.26658 1.29169 1.33099 1.34317 1.37382 1.40252 1.47762 1.51446 1.62287 1.70261 22.46970 22.50656 22.56739 22.59891 22.61286 22.62912 22.64561 22.65373 22.66135 22.68149 22.68417 22.68886 22.71394 31.57311 41.53304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H -0.457905 -0.102500 0.044473 -0.362162 -0.354512 -0.482171 -0.404279 -0.400213 -0.399390 -0.379074 -0.453333 -0.789080 0.307481 -0.734158 -0.734913 0.179848 0.169959 0.213046 0.225184 0.161130 0.205099 0.198409 0.189116 0.203127 0.202861 0.189710 0.212369 0.188068 0.230804 0.239118 0.196516 0.187456 0.220487 0.237621 0.213409 0.248743 0.197196 0.222886 0.201481 0.234910 0.211887 0.321297 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 -0.136608 -0.102500 0.224320 0.020843 0.031802 -0.078663 -0.012036 -0.007641 0.001047 0.090848 -0.069361 -0.117563 0.307481 -0.065333 -0.086636 0.00000 2.04311856e-01 9.67442967e-02 -8.58356579e-01 1.68774002e+02 -4.00495963e+00 1.48170301e+02 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