Gaussian 09 GINC-KIMIK2063 CBGUSER 000235670 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:13,10,11,12,9,8,20,18,19,6,16,17,7,5,15,14,4,3,2,1/E:(2,3)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s3s6;s6;s8;s4;s4;s9;s12;s1s2;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9447.inp" -scrdir="/scratch/" chk=000235670.chk nprocshared=4 mem=3GB #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 000235670 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 4 14 14 5 7 29 5 10 11 21 22 7 8 23 24 25 26 9 27 28 12 30 31 32 33 34 35 36 37 13 38 39 40 41 42 15 16 17 18 43 19 44 20 45 20 46 47 1.4903 1.3685 1.2121 1.4941 1.497 1.0293 1.549 1.5234 1.517 1.1126 1.113 1.5373 1.5342 1.1077 1.1073 1.1133 1.1124 1.5337 1.1067 1.1093 1.5353 1.1068 1.1066 1.0954 1.1034 1.0946 1.0994 1.1003 1.0958 1.5272 1.1076 1.1078 1.0958 1.0957 1.0959 1.4868 1.4042 1.4022 1.3965 1.0936 1.397 1.0924 1.3994 1.089 1.3993 1.0887 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 4 5 5 7 1 1 1 5 5 10 3 3 3 4 4 21 7 7 7 8 8 23 3 3 3 6 6 25 6 6 6 9 9 27 8 8 8 12 12 30 4 4 4 32 32 33 4 4 4 35 35 36 9 9 9 13 13 38 12 12 12 40 40 41 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 29 29 5 10 11 10 11 11 4 21 22 21 22 22 8 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 40 41 42 41 42 42 2 15 15 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 121.6547 111.2684 108.8679 109.8456 100.2803 108.1184 109.1541 111.057 114.2039 113.0889 110.9943 113.2243 107.8182 108.9184 108.6846 107.0312 112.179 108.8353 110.2291 109.8213 109.8579 105.7083 110.7536 107.161 113.0248 110.0237 109.2004 106.5561 111.5588 109.8448 109.5037 110.1829 110.2769 105.2852 111.3716 109.9939 110.0828 109.7019 109.7643 105.774 112.1214 110.6774 111.8218 106.7078 108.1757 107.069 111.6302 111.5388 111.3785 107.5064 106.564 107.9805 111.7606 109.8569 109.796 109.7394 109.7336 105.7795 111.62 111.159 111.5905 107.4365 107.4016 107.4066 122.8994 110.2461 126.8539 118.0147 121.6757 120.3095 119.6984 119.526 120.7756 119.6944 119.5825 120.723 120.0051 119.9117 120.0832 120.0309 119.9452 120.0239 120.2617 119.8594 119.8789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 4 4 7 7 7 29 29 29 5 5 5 29 29 29 1 1 1 10 10 10 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 8 8 8 30 30 30 31 31 31 9 9 9 38 38 38 39 39 39 1 1 2 2 14 14 17 17 14 14 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 14 14 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 10 11 2 15 4 21 22 4 21 22 6 25 26 6 25 26 3 21 22 3 21 22 3 21 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 25 26 3 25 26 3 25 26 9 27 28 9 27 28 9 27 28 12 30 31 12 30 31 12 30 31 13 38 39 13 38 39 13 38 39 40 41 42 40 41 42 40 41 42 16 17 16 17 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 -179.0987 -62.7677 60.6302 1.1071 -179.132 169.4278 46.5693 -71.6402 48.2289 -74.6296 167.1608 -165.8163 74.1672 -42.916 -45.191 -165.2075 77.7093 -66.0779 59.2331 175.5127 179.8114 -54.8776 61.402 50.4819 175.7929 -67.9276 -51.8263 67.1941 -173.5264 57.2719 176.2922 -64.4282 -172.809 -53.7886 65.491 54.7512 -65.5405 173.7358 -56.5493 -176.8411 62.4352 175.1454 54.8536 -65.87 -66.4724 51.8174 168.437 171.7946 -69.9156 46.704 56.2911 174.5809 -68.7995 179.2681 -58.2533 56.9074 -59.5644 62.9142 178.0749 56.295 178.7736 -66.0657 179.9387 -58.2163 57.9534 57.6543 179.4993 -64.3309 -58.1459 63.6991 179.8689 179.9362 -58.0041 57.9262 57.9221 179.9818 -64.0879 -57.8944 64.1654 -179.9043 60.0739 -179.9905 -60.1127 -62.0534 57.8822 177.7601 -177.8804 -57.9447 61.9331 176.1307 -3.9751 -4.1202 175.774 179.9707 0.014 0.075 -179.8817 -179.9342 0.0186 -0.0424 179.9104 -0.0476 179.9643 179.9086 -0.0796 -0.0176 179.9853 -179.9698 0.0331 -0.0121 179.9992 179.976 -0.0127 0.0449 -179.9664 -179.958 0.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 12834 LenP2D= 39279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00295 0.00309 0.00311 0.00332 0.00357 0.00405 0.00417 0.00490 0.00681 0.00936 0.01269 0.01699 0.01743 0.02054 0.02084 0.02097 0.02098 0.02106 0.02110 0.02115 0.02119 0.03195 0.03364 0.03417 0.03470 0.03482 0.04144 0.04435 0.04620 0.04756 0.04779 0.04798 0.04817 0.05396 0.05480 0.05497 0.05559 0.05577 0.05638 0.05772 0.05960 0.06181 0.06788 0.08314 0.08373 0.08399 0.08433 0.08540 0.09106 0.09224 0.11671 0.12064 0.12252 0.12282 0.12342 0.12579 0.12906 0.14811 0.15872 0.15979 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16010 0.16017 0.16076 0.16083 0.16984 0.18901 0.21600 0.21795 0.21898 0.21924 0.21996 0.22004 0.22297 0.22623 0.22732 0.23642 0.24731 0.25214 0.26273 0.28016 0.28264 0.28824 0.28987 0.29103 0.29392 0.29911 0.30553 0.30834 0.32231 0.32319 0.32356 0.32427 0.32673 0.32826 0.32851 0.32861 0.32882 0.32919 0.32935 0.32948 0.33005 0.33016 0.33487 0.33774 0.33788 0.34149 0.34161 0.34170 0.34190 0.34264 0.34386 0.34464 0.34551 0.34836 0.34939 0.35005 0.36306 0.40844 0.41713 0.41847 0.42861 0.45244 0.45796 0.45830 0.48182 0.53794 0.88229 RFO step: Lambda=-1.50445196D-08. 1 2 0.00142077 0.00000059 0.00000035 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 R40 R41 R42 R43 R44 R45 R46 R47 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 A83 A84 A85 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 2.89426 2.63040 2.37711 2.78040 2.79429 1.94644 2.92517 2.90905 2.90761 2.11558 2.09399 2.91557 2.91939 2.09584 2.10084 2.09661 2.11810 2.91949 2.09838 2.09183 2.92145 2.09899 2.09928 2.08773 2.08002 2.08943 2.08257 2.08017 2.08974 2.91819 2.09630 2.09575 2.09115 2.08946 2.09116 2.83158 2.68192 2.68169 2.66459 2.06925 2.66654 2.06637 2.67498 2.06997 2.67436 2.07025 2.07092 2.11927 2.00326 1.92818 1.95226 1.77142 1.90457 1.91306 1.93106 1.95594 1.97630 1.95955 1.97563 1.89422 1.88362 1.87865 1.86769 1.98955 1.89181 1.90352 1.91233 1.90964 1.85191 1.94520 1.88576 1.96068 1.90840 1.90244 1.85882 1.97116 1.90264 1.90205 1.90855 1.92215 1.85348 1.97795 1.90852 1.91143 1.90426 1.90444 1.85306 1.93242 1.93526 1.90843 1.90210 1.88833 1.89634 1.91963 1.93853 1.90038 1.92729 1.88147 1.89526 1.97183 1.90475 1.90460 1.91207 1.91290 1.85394 1.93651 1.94738 1.93658 1.88153 1.87773 1.88134 2.17433 1.94589 2.16296 2.05656 2.13653 2.09009 2.09662 2.06685 2.11972 2.09373 2.08186 2.10757 2.09494 2.09289 2.09536 2.09717 2.09247 2.09354 2.09383 2.09470 2.09465 -3.12582 -1.08683 1.08655 0.00459 -3.13723 -3.07812 1.06701 -1.00365 0.97814 -1.15992 3.05261 -3.12908 1.05704 -0.98823 -0.91441 -3.01147 1.22644 -1.04192 1.14738 -3.12551 -3.06149 -0.87218 1.13811 0.99789 -3.09600 -1.08571 -0.90838 1.20521 -2.98736 1.02642 3.14001 -1.05256 -3.04419 -0.93060 1.16002 1.04349 -1.09547 3.10155 -0.90924 -3.04820 1.14882 -3.10862 1.03561 -1.05056 -1.11599 0.96769 2.99328 3.03267 -1.16684 0.85876 1.02377 3.10744 -1.15015 3.11787 -1.04013 0.97572 -1.04210 1.08309 3.09894 0.98147 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0.00020 0.00017 0.00020 0.00020 0.00024 0.00026 0.00026 0.00020 0.00010 0.00012 0.00014 0.00003 0.00006 0.00015 0.00005 0.00007 -0.00039 -0.00039 -0.00038 -0.00038 -0.00038 -0.00037 -0.00034 -0.00034 -0.00033 -0.00029 -0.00029 -0.00028 -0.00032 -0.00031 -0.00030 -0.00035 -0.00034 -0.00034 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00010 -0.00010 -0.00008 -0.00009 -0.00011 -0.00011 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 -0.00009 -0.00013 -0.00002 -0.00006 -0.00003 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00023 0.00005 -0.00004 0.00010 0.00007 0.00002 0.00006 0.00002 0.00006 -0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00002 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0.00059 0.00107 0.00103 0.00111 0.00121 0.00116 0.00125 0.00106 0.00101 0.00110 0.00100 0.00104 0.00110 0.00094 0.00098 0.00104 0.00107 0.00111 0.00117 0.00059 0.00042 0.00050 0.00051 0.00034 0.00043 0.00051 0.00034 0.00042 -0.00013 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 -0.00008 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00008 -0.00010 -0.00010 -0.00011 -0.00028 -0.00027 -0.00026 -0.00027 -0.00025 -0.00025 -0.00026 -0.00025 -0.00024 -0.00033 -0.00034 -0.00033 -0.00034 -0.00036 -0.00035 -0.00034 -0.00036 -0.00035 -0.00014 -0.00013 -0.00018 -0.00017 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 2.89403 2.63046 2.37708 2.78051 2.79437 1.94646 2.92523 2.90908 2.90767 2.11555 2.09399 2.91552 2.91942 2.09586 2.10082 2.09660 2.11808 2.91949 2.09837 2.09183 2.92145 2.09899 2.09927 2.08773 2.08002 2.08943 2.08257 2.08017 2.08973 2.91820 2.09630 2.09575 2.09115 2.08946 2.09116 2.83152 2.68193 2.68171 2.66458 2.06926 2.66655 2.06637 2.67499 2.06997 2.67436 2.07025 2.07092 2.11926 2.00312 1.92806 1.95226 1.77152 1.90464 1.91304 1.93103 1.95587 1.97628 1.95953 1.97561 1.89418 1.88367 1.87866 1.86771 1.98955 1.89183 1.90351 1.91238 1.90959 1.85190 1.94520 1.88559 1.96072 1.90846 1.90250 1.85883 1.97116 1.90268 1.90198 1.90858 1.92215 1.85349 1.97799 1.90849 1.91143 1.90426 1.90443 1.85306 1.93241 1.93528 1.90843 1.90207 1.88830 1.89640 1.91953 1.93851 1.90041 1.92732 1.88159 1.89520 1.97182 1.90476 1.90460 1.91208 1.91289 1.85394 1.93651 1.94739 1.93658 1.88151 1.87773 1.88134 2.17428 1.94593 2.16298 2.05658 2.13654 2.09007 2.09663 2.06683 2.11973 2.09374 2.08187 2.10755 2.09494 2.09290 2.09535 2.09716 2.09248 2.09354 2.09383 2.09469 2.09466 -3.12567 -1.08665 1.08674 0.00462 -3.13723 -3.07793 1.06717 -1.00348 0.97855 -1.15954 3.05299 -3.12888 1.05727 -0.98793 -0.91451 -3.01154 1.22645 -1.04137 1.14793 -3.12492 -3.06106 -0.87176 1.13858 0.99843 -3.09545 -1.08511 -0.90731 1.20624 -2.98624 1.02762 3.14117 -1.05131 -3.04314 -0.92959 1.16111 1.04449 -1.09442 3.10265 -0.90829 -3.04721 1.14987 -3.10754 1.03673 -1.04938 -1.11540 0.96810 2.99378 3.03319 -1.16650 0.85918 1.02428 3.10778 -1.14973 3.11773 -1.04020 0.97564 -1.04218 1.08308 3.09892 0.98138 3.10664 -1.16071 3.13885 -1.01582 1.00798 1.01693 -3.13775 -1.11395 -1.01352 1.11499 3.13879 -3.13509 -1.00344 1.01552 1.01722 -3.13431 -1.11535 -1.00032 1.13133 -3.13289 1.04300 3.14144 -1.04347 -1.08455 1.01389 3.11216 -3.11226 -1.01382 1.08445 3.09239 -0.05197 -0.04946 3.08937 -3.14092 0.00060 0.00336 -3.13831 -3.14093 -0.00666 -0.00215 3.13212 -0.00185 3.13987 3.13982 -0.00165 -0.00057 3.13951 -3.13473 0.00535 -0.00088 -3.14114 3.14059 0.00033 0.00209 -3.14083 -3.13799 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000005 0.004832 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.936275e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 4 14 14 5 7 29 5 10 11 21 22 7 8 23 24 25 26 9 27 28 12 30 31 32 33 34 35 36 37 13 38 39 40 41 42 15 16 17 18 43 19 44 20 45 20 46 47 1.5316 1.3919 1.2579 1.4713 1.4787 1.03 1.5479 1.5394 1.5386 1.1195 1.1081 1.5429 1.5449 1.1091 1.1117 1.1095 1.1209 1.5449 1.1104 1.1069 1.546 1.1107 1.1109 1.1048 1.1007 1.1057 1.1021 1.1008 1.1058 1.5442 1.1093 1.109 1.1066 1.1057 1.1066 1.4984 1.4192 1.4191 1.41 1.095 1.4111 1.0935 1.4155 1.0954 1.4152 1.0955 1.0959 -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|-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 A83 A84 A85 4 5 5 7 1 1 1 5 5 10 3 3 3 4 4 21 7 7 7 8 8 23 3 3 3 6 6 25 6 6 6 9 9 27 8 8 8 12 12 30 4 4 4 32 32 33 4 4 4 35 35 36 9 9 9 13 13 38 12 12 12 40 40 41 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 29 29 5 10 11 10 11 11 4 21 22 21 22 22 8 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 40 41 42 41 42 42 2 15 15 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 121.4249 114.7781 110.4768 111.8565 101.4951 109.1235 109.6103 110.6419 112.0674 113.2338 112.2741 113.1951 108.5306 107.9236 107.6386 107.0106 113.993 108.3929 109.0635 109.5683 109.4145 106.1064 111.4519 108.0459 112.3386 109.343 109.0016 106.5024 112.939 109.0135 108.9797 109.3521 110.1313 106.1963 113.3284 109.3501 109.5168 109.1061 109.1166 106.1726 110.7197 110.882 109.3451 108.9825 108.1933 108.6522 109.9867 111.0696 108.8838 110.4255 107.8004 108.5905 112.9777 109.1342 109.1257 109.5533 109.6009 106.223 110.9536 111.5766 110.9577 107.8036 107.5858 107.7928 124.5801 111.4915 123.9284 117.8323 122.4143 119.7532 120.1272 118.4219 121.4509 119.9618 119.282 120.7548 120.0309 119.9139 120.0551 120.159 119.89 119.951 119.9675 120.0177 120.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 4 4 7 7 7 29 29 29 5 5 5 29 29 29 1 1 1 10 10 10 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 8 8 8 30 30 30 31 31 31 9 9 9 38 38 38 39 39 39 1 1 2 2 14 14 17 17 14 14 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 14 14 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 10 11 2 15 4 21 22 4 21 22 6 25 26 6 25 26 3 21 22 3 21 22 3 21 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 25 26 3 25 26 3 25 26 9 27 28 9 27 28 9 27 28 12 30 31 12 30 31 12 30 31 13 38 39 13 38 39 13 38 39 40 41 42 40 41 42 40 41 42 16 17 16 17 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 -179.096 -62.2709 62.2545 0.2629 -179.7498 -176.363 61.1354 -57.5048 56.0432 -66.4584 174.9014 -179.2828 60.5642 -56.6211 -52.3918 -172.5448 70.2699 -59.6977 65.74 -179.0788 -175.4102 -49.9725 65.2087 57.1748 -177.3875 -62.2063 -52.0464 69.0534 -171.163 58.8093 179.9091 -60.3073 -174.4194 -53.3196 66.464 59.7877 -62.7656 177.7058 -52.0955 -174.6487 65.8226 -178.1106 59.3362 -60.1925 -63.9414 55.4443 171.5024 173.7594 -66.8549 49.2031 58.6575 178.0432 -65.8988 178.6405 -59.595 55.9045 -59.7079 62.0566 177.5561 56.2339 177.9983 -66.5022 179.8433 -58.2021 57.7537 58.2698 -179.7756 -63.8198 -58.0649 63.8897 179.8455 -179.6115 -57.4777 58.1999 58.2979 -179.5683 -63.8908 -57.2991 64.8347 -179.4877 59.7782 180.0108 -59.7675 -62.1203 58.1123 178.334 -178.2998 -58.0673 62.1544 177.1886 -2.97 -2.824 177.0174 -179.9623 0.0336 0.192 -179.8121 -179.9609 -0.3802 -0.1225 179.4582 -0.106 179.9013 179.8983 -0.0944 -0.0326 179.8806 -179.6071 0.3062 -0.0498 -179.9737 179.9429 0.019 0.1192 -179.9569 -179.794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:13,10,11,12,9,8,20,18,19,6,16,17,7,5,15,14,4,3,2,1/E:(2,3)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s3s6;s6;s8;s4;s4;s9;s12;s1s2;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268061 0.000000 2.821537 4.845902 0.000000 1.490300 2.820280 2.508028 0.000000 2.333339 4.262880 1.494095 1.549031 0.000000 4.904720 6.998974 2.497057 4.966778 3.815988 0.000000 4.058804 6.224624 1.497023 3.837090 2.469020 1.537286 0.000000 5.595539 7.449420 3.065344 5.473158 4.501543 1.534187 2.549047 0.000000 6.720539 8.482187 4.448742 6.799297 5.924814 2.536765 3.910746 1.533695 0.000000 2.440023 2.971444 3.854700 1.523379 2.532960 6.281796 4.995318 6.879370 8.254426 0.000000 2.450680 2.967963 2.954298 1.516994 2.574411 5.319277 4.417510 5.402344 6.657848 2.536627 0.000000 7.670532 9.212430 5.419087 7.610504 6.870939 3.901232 5.083909 2.534894 1.535339 9.077055 7.184483 0.000000 8.892332 10.376589 6.792955 8.974796 8.271583 5.072080 6.406827 3.896237 2.535344 10.466211 8.548982 1.527156 0.000000 1.368530 1.212109 4.095001 2.496907 3.661387 6.062138 5.366342 6.663691 7.653517 3.017308 3.016105 8.523679 9.654120 0.000000 2.343477 2.416979 4.781670 3.767928 4.612927 6.269754 5.839356 6.997787 7.768700 4.346457 4.344063 8.743504 9.707847 1.486847 0.000000 3.636688 2.887081 6.116322 4.958202 5.954955 7.546221 7.207068 8.187514 8.840523 5.376782 5.329687 9.730765 10.593281 2.478630 1.404155 0.000000 2.699650 3.657437 4.515905 4.176821 4.559749 5.532489 5.264820 6.458107 7.125949 4.916505 4.961374 8.265786 9.156104 2.523214 1.402239 2.434190 0.000000 4.764139 4.281300 7.028271 6.177166 7.005584 8.109838 7.956355 8.816308 9.287789 6.644995 6.605025 10.231243 10.938664 3.766663 2.421743 1.396495 2.803697 0.000000 4.096212 4.832980 5.695247 5.571712 5.869850 6.286164 6.257520 7.244450 7.679651 6.279681 6.312913 8.854550 9.558604 3.796187 2.420502 2.802930 1.397034 2.426933 0.000000 4.945605 5.081170 6.848331 6.431920 6.968649 7.553371 7.543616 8.393244 8.756346 7.028337 7.023390 9.825101 10.451275 4.278323 2.791979 2.421377 2.422074 1.399398 1.399300 0.000000 2.532357 4.571030 2.186615 2.180596 1.112620 4.051299 2.675872 5.042054 6.404684 2.728470 3.512345 7.512449 8.855719 3.837081 4.584950 5.956432 4.337402 6.902788 5.570791 6.739123 0.000000 3.325725 4.995034 2.118709 2.177853 1.113042 4.240686 2.791290 4.748100 6.257273 2.777548 2.884137 7.078702 8.548006 4.579964 5.653124 6.961316 5.665988 8.063870 6.980164 8.071103 1.789474 0.000000 5.803789 7.967720 3.441850 5.878151 4.601083 1.107686 2.165579 2.175590 2.780659 7.097031 6.346354 4.203855 5.207200 6.984758 7.103914 8.386646 6.228920 8.855448 6.854270 8.169729 4.651707 4.939149 0.000000 4.571642 6.609025 2.725872 4.960502 4.030873 1.107288 2.183233 2.175761 2.755114 6.317062 5.356490 4.187902 5.180190 5.586119 5.564652 6.776207 4.718648 7.215595 5.337395 6.584053 4.182472 4.698505 1.765558 0.000000 4.792700 6.861844 2.112853 4.247248 2.804819 2.185145 1.113341 2.741081 4.186931 5.272697 4.699615 5.165001 6.563766 6.128468 6.766215 8.136109 6.294702 8.963514 7.338683 8.612122 3.120884 2.669461 2.573096 3.103863 0.000000 4.144537 6.397389 2.186616 4.074683 2.649526 2.173837 1.112427 3.494010 4.701068 5.019402 4.973419 6.000226 7.233051 5.458553 5.811139 7.202751 5.089702 7.875452 6.010665 7.358312 2.371064 3.049065 2.408974 2.572843 1.784056 0.000000 6.185609 8.042482 3.451874 5.816968 4.726726 2.175167 2.784218 1.106719 2.179058 7.124038 5.711925 2.767637 4.191928 7.333425 7.817144 9.049041 7.333869 9.758151 8.198435 9.374503 5.300396 4.714726 2.530847 3.092244 2.513181 3.736835 0.000000 5.019398 6.671348 2.698549 4.847355 4.131707 2.172701 2.769289 1.109285 2.182185 6.305611 4.543960 2.774033 4.196450 5.992973 6.438067 7.571705 6.097832 8.297331 6.983306 8.034632 4.858426 4.413767 3.091327 2.548701 3.017732 3.822752 1.761427 0.000000 2.378182 4.401364 1.029326 2.614792 2.070389 2.600002 2.084907 3.235737 4.386969 4.052709 3.043651 5.420227 6.674571 3.514119 3.979103 5.286891 3.645737 6.119251 4.778379 5.905650 2.568973 2.963526 3.602443 2.391294 2.964979 2.601754 3.901303 2.794990 0.000000 6.463851 8.141813 4.567498 6.775406 6.050429 2.772076 4.201921 2.176728 1.106832 8.261899 6.664905 2.174430 2.766146 7.263185 7.195886 8.176701 6.503394 8.505029 6.917474 7.926674 6.476591 6.561058 3.115706 2.527780 4.726762 4.896444 3.095808 2.545533 4.252638 0.000000 7.405846 9.299707 5.049195 7.500236 6.470753 2.771284 4.209579 2.177701 1.106613 8.902257 7.512267 2.175067 2.766812 8.403759 8.451842 9.561068 7.672798 9.934865 8.140268 9.280636 6.812359 6.766890 2.554691 3.072212 4.420082 4.825725 2.548200 3.099544 5.049001 1.765105 0.000000 2.648770 3.415148 4.174976 2.185685 2.783058 6.423725 5.102366 7.237038 8.595263 1.095358 3.491642 9.559556 10.920038 3.243635 4.327084 5.386712 4.719499 6.542632 6.006950 6.805999 2.517331 3.126957 7.126626 6.410916 5.448963 4.884220 7.509780 6.795971 4.329913 8.568655 9.144059 0.000000 2.754251 2.347900 4.672993 2.173764 3.497505 7.116286 5.928386 7.639193 8.951025 1.103403 2.756903 9.707149 11.059844 2.804507 4.186692 4.976320 5.037113 6.308943 6.357010 6.899464 3.734806 3.800929 7.989638 7.051367 6.262673 5.997270 7.948934 6.965356 4.714559 8.878353 9.669773 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1.105694 10.227615 10.448479 11.274777 10.117561 11.751166 10.648883 11.456076 9.813157 9.118846 6.272606 6.250692 7.468188 8.250984 4.941676 4.955652 7.673189 3.820447 3.815117 11.593440 11.486581 11.166826 7.707711 9.337095 8.944662 2.531135 2.531445 1.787541 0.000000 8.763989 10.134548 7.004432 8.973820 8.437780 5.311366 6.720569 4.285109 2.842919 10.504071 8.452153 2.198107 1.106597 9.408484 9.413059 10.229458 8.913720 10.554754 9.288409 10.110587 9.126972 8.749600 5.509054 5.181448 7.071327 7.481656 4.817042 4.492982 6.819791 2.617936 3.156706 10.972645 11.007849 10.818941 7.359992 9.012888 8.811810 3.108437 2.548840 1.785789 1.787426 0.000000 4.027965 2.519561 6.639780 5.159451 6.390733 8.530726 8.012314 8.781820 9.584582 5.416215 5.374749 10.149704 11.159055 2.664681 2.166219 1.095002 3.436891 2.190539 3.922852 3.449510 6.547915 7.279761 9.549593 7.996746 8.728563 8.261870 9.489721 7.894661 5.969758 9.086180 10.500294 5.548299 4.832229 6.453370 5.600472 4.721248 6.377145 10.759581 9.393714 11.979264 11.679869 10.761384 0.000000 2.413046 4.028506 3.703980 3.808510 3.919414 5.029712 4.599093 5.861734 6.690808 4.680145 4.747350 7.782355 8.810781 2.774635 2.174268 3.441522 1.093476 3.924610 2.182854 3.445141 3.723389 5.026911 5.841353 4.333867 5.579284 4.512696 6.684825 5.398889 2.797273 6.167600 7.317098 4.428788 5.041900 5.636619 4.596393 5.035578 5.719401 8.414432 7.442634 9.329523 9.641927 8.457950 4.330330 0.000000 5.816875 4.938259 8.163276 7.204947 8.167413 9.611702 9.353891 9.981998 10.511833 7.591998 7.560007 11.159579 11.923126 4.672867 3.443939 2.174533 3.926597 1.095383 3.444020 2.180997 8.167491 9.181879 10.537482 8.838089 10.244867 9.468444 10.861233 9.208511 7.293941 9.787530 11.356044 7.514041 7.158795 8.680380 7.577586 7.048228 8.628221 11.945272 10.471363 12.700819 12.498535 11.316508 2.527690 5.019988 0.000000 4.827192 5.849728 6.002457 6.294539 6.402530 6.678710 6.644520 7.521974 7.943465 7.073927 7.115980 9.043589 9.744979 4.728778 3.443149 3.923658 2.175324 3.443500 1.095531 2.179705 6.120261 7.504187 7.322488 5.716352 7.717781 6.437915 8.500758 7.166618 5.017914 7.142085 8.479351 6.717328 7.293475 8.079185 6.856191 7.254147 8.141980 9.868632 8.748921 10.222753 10.604829 9.139310 5.018367 2.516204 4.348851 0.000000 6.107531 6.187507 7.904693 7.636340 8.164418 8.840173 8.793155 9.445383 9.795998 8.239870 8.241918 10.666025 11.279374 5.424198 3.926687 3.439960 3.441767 2.181009 2.180681 1.095882 7.992266 9.263989 9.595847 7.895839 9.822107 8.723090 10.435273 8.898137 6.918457 8.937974 10.469445 7.971040 8.129798 9.329904 8.070876 8.047632 9.334882 11.546541 10.181408 11.901134 12.003172 10.572935 4.358257 4.351396 2.512377 2.510349 0.000000 0.3617272 0.1417904 0.1172044 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= 242 242 242 242 242 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 12755 LenP2D= 38909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.04D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.555840790911 -867.730747614970 -0.174906824059 -867.899995273560 -0.169247658590 -866.582013245304 1.317982028256 -867.886713309012 -1.304700063708 -868.044139789524 -0.157426480511 -868.044603327808 -0.000463538285 -868.045126332669 -0.000523004861 -868.045197492828 -0.000071160158 -868.045204506401 -0.000007013574 -868.045418051519 -0.000213545118 -868.045423077307 -0.000005025788 -868.045421313938 0.000001763369 -868.045423331618 -0.000002017680 -868.045423402303 -0.000000070686 -868.045423402976 -0.000000000672 -868.045423403089 -0.000000000114 -868.045423403177 -0.000000000088 -868.045423403 18 8.642733453665e+02 -5.088863562775e+03 1.822448819537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69627409e-01 3.54652688e-01 -8.47555657e-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 43 44 45 46 47 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011357174 0.009342483 -0.014623563 0.036666418 -0.025371057 0.052724176 0.003236293 -0.007463029 -0.014250849 -0.004090796 -0.006238078 -0.010542962 -0.012011391 -0.002897980 0.013583890 -0.001658355 -0.007361416 -0.001540816 -0.000452221 -0.001505602 0.007736236 0.003284336 0.003100852 0.001062423 -0.001030556 -0.004203693 0.003883208 0.011659503 -0.006385250 0.005421178 -0.004114544 0.003905970 0.014054405 -0.000559691 0.000811101 0.000533588 -0.003929683 0.001525069 0.004354529 -0.019274705 0.026577779 -0.037974050 0.000854575 -0.006910632 0.006187626 0.005530706 -0.002956354 0.007827341 -0.009253602 -0.002641702 -0.007020788 0.007751315 0.003703241 0.005410256 -0.004722769 0.002920488 -0.007440235 0.003920639 0.010617469 -0.004235030 0.002306182 0.001720927 -0.001475399 0.002014358 0.001906096 -0.000120583 -0.001191775 -0.000387940 -0.000413789 0.002725278 0.000746781 0.000571624 0.000398848 0.002677158 -0.001571272 0.004663561 -0.000437709 -0.002162577 -0.001763049 -0.000714665 -0.001820244 0.000041410 0.001014919 -0.001402752 0.002122920 0.003063044 -0.000612227 0.001756615 0.001175943 0.001142862 -0.001977452 -0.000437091 -0.001742603 -0.000556872 0.001090435 -0.007245362 -0.001782981 0.000167638 0.000495925 -0.005670779 -0.004861001 0.000243362 -0.002500711 0.001546646 -0.002420202 0.001786631 -0.001937641 -0.001130000 -0.002950747 -0.005745651 -0.001209434 -0.000329284 -0.000929220 -0.001188258 0.001369890 0.000022569 -0.000001518 -0.003502307 0.000361206 -0.006068128 -0.004628138 0.001139347 0.005321221 0.005015129 0.004729154 0.000392315 -0.000485393 -0.001645252 0.000648618 0.000089654 -0.000523191 -0.000009398 0.003260088 0.002191003 0.001807797 -0.001965573 0.001908433 -0.003710784 0.001306200 0.003588401 -0.001469757 0.052724176 0.008546940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.056618444069 -868.056638491298 -0.000020047229 -868.056638505639 -0.000000014341 -868.056638524528 -0.000000018889 -868.056638529546 -0.000000005019 -868.056638530459 -0.000000000913 -868.056638530519 -0.000000000059 -868.056638530542 -0.000000000023 -868.056638531 8 8.634928761756e+02 -5.050662678400e+03 1.803877083622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797276 -18.751988 -13.973953 -10.025525 -9.971520 -9.927041 -9.921102 -9.919521 -9.917528 -9.916607 -9.915834 -9.914962 -9.914906 -9.888629 -9.885772 -9.882897 -9.880676 -9.877971 -9.875981 -9.875326 -0.995614 -0.922233 -0.820183 -0.787246 -0.734780 -0.714992 -0.694631 -0.684210 -0.679452 -0.632255 -0.621883 -0.600180 -0.588863 -0.558069 -0.556361 -0.537731 -0.515862 -0.505965 -0.489370 -0.456066 -0.435226 -0.429934 -0.421405 -0.412781 -0.409002 -0.403319 -0.397072 -0.391449 -0.389474 -0.382325 -0.380311 -0.371635 -0.361205 -0.354980 -0.352726 -0.342235 -0.337035 -0.328471 -0.324584 -0.323007 -0.321870 -0.314479 -0.308700 -0.306278 -0.299388 -0.292116 -0.285271 -0.279861 -0.273992 -0.267270 -0.262674 -0.251943 -0.236182 -0.235275 -0.219371 -0.164564 -0.084071 -0.046101 0.003595 0.042014 0.070772 0.085902 0.091570 0.096921 0.100639 0.102934 0.108179 0.110501 0.118861 0.122157 0.126252 0.132941 0.135596 0.138762 0.143081 0.147182 0.153564 0.155123 0.159229 0.162981 0.168126 0.171639 0.173604 0.176679 0.183435 0.185956 0.188418 0.191934 0.193731 0.196050 0.202871 0.207309 0.210895 0.213902 0.216300 0.227716 0.231834 0.237076 0.244862 0.246327 0.254874 0.259956 0.262819 0.263816 0.271617 0.279539 0.281149 0.282740 0.286842 0.292477 0.294713 0.309531 0.312578 0.319901 0.323790 0.327886 0.333687 0.339185 0.344652 0.345737 0.351193 0.361074 0.364992 0.366476 0.370598 0.376450 0.385022 0.387900 0.392310 0.396237 0.397914 0.403634 0.405560 0.414553 0.429679 0.434272 0.450192 0.460608 0.463705 0.472207 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242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85929 0.94232 0.92109 1.10248 1.10782 1.20837 0.31080 0.33516 0.41849 1.13252 0.85917 0.97245 0.86316 1.15742 1.18478 1.03745 0.39915 0.38181 0.28122 1.15933 0.83102 0.83073 0.76695 0.96566 0.92271 1.16340 0.15477 0.11072 0.40193 1.17462 0.81382 0.75450 0.47330 0.84000 0.71329 0.90502 -0.00457 -0.00423 -0.00953 1.17433 0.81414 0.73104 0.64318 0.87504 0.85482 0.90391 0.10798 0.11773 0.16545 1.17431 0.81418 0.72353 0.62974 0.89149 0.87542 0.88571 0.16141 0.12224 0.14575 1.17435 0.81424 0.73037 0.62909 0.84234 0.91155 0.86807 0.09709 0.14684 0.15431 1.17430 0.81425 0.72471 0.60842 0.89726 0.87882 0.87954 0.13100 0.11381 0.12297 1.17432 0.81425 0.72496 0.61067 0.89252 0.88093 0.87565 0.13196 0.12303 0.10932 1.17421 0.81427 0.72310 0.71449 0.90747 0.87736 0.93933 0.18187 0.16415 0.23949 1.17420 0.81429 0.72343 0.70839 0.92995 0.93146 0.86535 0.20148 0.22798 0.15088 1.17431 0.81428 0.72456 0.60712 0.89195 0.87881 0.87792 0.14008 0.11031 0.13853 1.17427 0.81436 0.72510 0.68371 0.90129 0.88128 0.91561 0.20430 0.16615 0.22905 1.17461 0.81386 0.80460 0.23541 0.77459 0.86857 0.80601 0.10370 0.06601 0.12131 1.17435 0.81387 0.75255 0.48732 0.86569 0.85994 0.88127 0.01341 0.00780 -0.06459 1.17441 0.81401 0.75555 0.56136 0.83707 0.87798 0.88767 0.13886 0.09876 0.19982 1.17441 0.81398 0.75512 0.56134 0.85985 0.87865 0.86461 0.20640 0.09086 0.13022 1.17441 0.81416 0.75594 0.52132 0.86081 0.87736 0.86773 0.19467 0.07143 0.08235 1.17441 0.81414 0.75567 0.51796 0.84687 0.87620 0.88274 0.10075 0.06909 0.18163 1.17445 0.81416 0.75948 0.52490 0.84163 0.88971 0.86177 0.11179 0.17248 0.07294 0.51155 0.29296 0.51390 0.28493 0.51345 0.28820 0.51292 0.29898 0.51566 0.28266 0.51407 0.30004 0.51349 0.30671 0.51161 0.27188 0.50201 0.23688 0.51342 0.30284 0.51356 0.30714 0.50887 0.27060 0.50631 0.22534 0.50873 0.27776 0.50606 0.24350 0.50730 0.23277 0.50879 0.28554 0.51413 0.29224 0.51399 0.28886 0.51100 0.28064 0.51140 0.27361 0.51096 0.27978 0.51023 0.21950 0.51311 0.23124 0.51533 0.25182 0.51556 0.25474 0.51545 0.25265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.338205 -0.269123 -0.307219 0.343785 -0.387620 -0.423784 -0.368230 -0.345056 -0.337598 -0.735727 -0.727416 -0.357870 -0.695111 0.231340 0.208385 -0.345486 -0.335443 -0.220183 -0.219466 -0.223309 0.195494 0.201166 0.198343 0.188093 0.201674 0.185892 0.179804 0.216511 0.261106 0.183739 0.179302 0.220530 0.268346 0.213510 0.250442 0.259934 0.205675 0.193632 0.197152 0.208364 0.214986 0.209264 0.270269 0.255642 0.232855 0.229704 0.231906 0.00000 -2.72727390e-01 2.24928665e-01 -9.26132359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6932 0.5717 -2.3540 2.5197 -123.4413 -112.6467 -123.7832 11.0325 -1.4160 0.0988 -3.4842 7.3103 -3.8261 11.0325 -1.4160 0.0988 100.5534 -11.4077 -14.4877 56.3761 37.0774 -6.3188 19.6004 10.8566 -13.6652 4.3404 -9014.6567 -2970.0558 -1063.2635 416.0797 76.0456 268.9692 -4.0347 -48.8410 54.6588 -1937.9564 -1701.9715 -683.2960 61.7325 -46.8433 74.4460 0 -868.0566385 6.096E-9 1.08E-5 -2.5904037,5.4350514,-2.8446477,8.2023922,-1.0527744,0.073475 C01 [X(C17H27N1O2)] -0.2727274 0.2249287 -0.9261324 @ -0.000036994 -0.000045611 0.000009251 -0.000008797 0.000006053 -0.000020822 -0.000025123 0.000013167 0.000027734 0.000038937 0.000052967 -0.000023051 0.000002642 -0.000025899 -0.000012108 0.000004913 -0.000004934 0.000003745 -0.000004956 0.000008730 -0.000025077 -0.000003200 -0.000001717 0.000005237 -0.000002419 -0.000000941 0.000009456 -0.000005866 -0.000003567 0.000007811 -0.000005350 -0.000000349 0.000014246 -0.000000946 -0.000000354 0.000000543 0.000004924 0.000002657 0.000004403 0.000021242 0.000013865 0.000016604 -0.000002534 -0.000020902 0.000008152 0.000005455 0.000009689 -0.000008279 -0.000003558 -0.000001612 -0.000009365 0.000001827 -0.000001245 -0.000005231 -0.000003934 0.000002729 -0.000013814 -0.000002620 0.000000688 -0.000012880 -0.000002594 0.000000527 0.000008792 -0.000004620 0.000000728 0.000004432 -0.000001656 -0.000006054 -0.000000853 -0.000006613 -0.000006778 0.000002914 0.000010167 -0.000003267 0.000014625 -0.000005508 -0.000006859 0.000007675 -0.000002757 0.000002611 0.000005810 0.000008664 0.000001642 -0.000002603 0.000007652 -0.000002862 -0.000004436 0.000001158 -0.000001274 0.000001122 -0.000001416 -0.000002245 0.000003028 0.000003899 0.000000154 0.000003310 0.000001692 0.000001446 0.000001392 -0.000001063 -0.000001049 -0.000001282 0.000003580 0.000002917 -0.000001965 0.000007150 0.000006085 0.000001411 0.000006823 0.000002504 0.000005339 0.000001230 0.000001787 0.000006181 0.000002555 0.000002827 0.000001763 -0.000001705 0.000000183 0.000001884 -0.000000568 0.000003344 0.000002308 0.000000679 0.000000857 0.000001779 0.000001237 0.000001034 -0.000006263 -0.000000601 -0.000001521 -0.000003471 0.000001536 0.000002565 -0.000011078 -0.000002525 -0.000002613 -0.000007840 -0.000000037 -0.000000102 -0.000010531 250.18739999999985 AuxInfo=1/0/N:13,10,11,12,9,8,20,18,19,6,16,17,7,5,15,14,4,3,2,1/E:(2,3)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s3s6;s6;s8;s4;s4;s9;s12;s1s2;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000235670 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:13,10,11,12,9,8,20,18,19,6,16,17,7,5,15,14,4,3,2,1/E:(2,3)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s3s6;s6;s8;s4;s4;s9;s12;s1s2;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10309.inp" -scrdir="/scratch/" chk=000235670-Freq.chk nprocshared=4 mem=3GB #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 000235670 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000036 0.072523 0.025243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.2361008316 254 588 254 76 76 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:13,10,11,12,9,8,20,18,19,6,16,17,7,5,15,14,4,3,2,1/E:(2,3)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s3s6;s6;s8;s4;s4;s9;s12;s1s2;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346786 0.000000 2.802929 4.928658 0.000000 1.531579 2.917068 2.507476 0.000000 2.384693 4.367064 1.471327 1.547936 0.000000 5.062206 7.194569 2.497113 4.999920 3.841372 0.000000 4.177770 6.384060 1.478676 3.855284 2.484936 1.542855 0.000000 5.557588 7.395235 3.087632 5.354253 4.453743 1.544877 2.589487 0.000000 6.743537 8.489069 4.490761 6.733850 5.916187 2.575635 3.964588 1.544927 0.000000 2.502061 3.076461 3.853932 1.539406 2.538886 6.332617 5.023677 6.780207 8.207814 0.000000 2.508975 3.088387 2.997395 1.538639 2.559906 5.241932 4.354263 5.139303 6.445575 2.570198 0.000000 7.583339 9.044477 5.494678 7.469602 6.843834 3.961319 5.171624 2.582329 1.545965 8.947060 6.874674 0.000000 8.875592 10.291453 6.889295 8.896426 8.284980 5.152142 6.508554 3.960848 2.576548 10.398062 8.312575 1.544242 0.000000 1.391949 1.257915 4.113302 2.550745 3.728014 6.263649 5.515249 6.628954 7.687700 3.089536 3.098730 8.402216 9.615946 0.000000 2.389768 2.435503 4.827465 3.847178 4.724341 6.603662 6.086297 7.079545 7.931663 4.437783 4.444564 8.728971 9.782500 1.498406 0.000000 3.692386 2.871468 6.186889 5.038295 6.069685 7.911518 7.470606 8.282956 9.029548 5.458693 5.437190 9.712518 10.677081 2.499018 1.419210 0.000000 2.771506 3.713579 4.580538 4.293565 4.723614 5.966354 5.596662 6.653339 7.398535 5.049902 5.085568 8.375788 9.343803 2.557081 1.419089 2.454977 0.000000 4.841069 4.280817 7.127324 6.282305 7.156665 8.569794 8.289893 9.005030 9.583425 6.750358 6.731920 10.308407 11.124629 3.803205 2.451776 1.410040 2.831215 0.000000 4.182283 4.884714 5.790864 5.703543 6.059240 6.818837 6.654225 7.536640 8.068729 6.424751 6.452228 9.063213 9.855342 3.841190 2.450521 2.828132 1.411070 2.451098 0.000000 5.038261 5.113974 6.960667 6.562678 7.154270 8.087803 7.936081 8.672276 9.145651 7.165245 7.168223 10.009232 10.739291 4.328397 2.830805 2.447406 2.449589 1.415539 1.415209 0.000000 2.627409 4.694461 2.171553 2.171644 1.119515 4.234900 2.817523 5.145148 6.557259 2.676937 3.507984 7.635129 9.024255 3.945182 4.766831 6.136603 4.597859 7.133884 5.865089 7.020731 0.000000 3.365778 5.073520 2.104510 2.159503 1.108091 4.142325 2.712931 4.602545 6.136606 2.793197 2.793637 6.960237 8.458721 4.628293 5.747394 7.052134 5.823454 8.194109 7.166093 8.245551 1.790812 0.000000 6.032901 8.228949 3.435627 5.932965 4.639714 1.109073 2.165706 2.182753 2.821187 7.173530 6.252555 4.260007 5.283976 7.270999 7.564849 8.887499 6.822815 9.484067 7.587443 8.902676 4.882900 4.823098 0.000000 4.834085 6.959398 2.735011 5.110859 4.116321 1.111719 2.176410 2.182736 2.792552 6.483335 5.449351 4.241882 5.257323 5.922043 6.021291 7.283036 5.232210 7.801116 5.936010 7.208796 4.397030 4.670040 1.774845 0.000000 4.804552 6.877435 2.105669 4.136721 2.731489 2.178368 1.109476 2.802840 4.253845 5.163683 4.475878 5.283338 6.689572 6.154125 6.907011 8.282154 6.553333 9.195365 7.678206 8.931196 3.172769 2.488023 2.538953 3.093087 0.000000 4.422067 6.732847 2.168562 4.234307 2.773546 2.182386 1.120851 3.536246 4.753530 5.197578 5.046087 6.086064 7.328762 5.778583 6.229652 7.641831 5.583359 8.380698 6.561786 7.911333 2.640968 3.076764 2.422942 2.544553 1.787100 0.000000 6.088505 7.880934 3.471656 5.611757 4.635579 2.176561 2.830595 1.110413 2.181000 6.932652 5.307954 2.815058 4.251360 7.218540 7.838116 9.065807 7.506770 9.883052 8.478976 9.620507 5.375483 4.514339 2.521063 3.095584 2.589157 3.798298 0.000000 4.855478 6.495335 2.723523 4.670798 4.050173 2.173555 2.800114 1.106950 2.188450 6.151995 4.263316 2.824280 4.266198 5.814585 6.333256 7.475067 6.080230 8.267491 7.034636 8.073233 4.886338 4.282747 3.091176 2.548116 3.086330 3.849280 1.773150 0.000000 2.397211 4.581440 1.030012 2.699520 2.070276 2.681003 2.093185 3.345595 4.527829 4.101153 3.263801 5.588223 6.868944 3.598704 4.052423 5.409273 3.664460 6.245283 4.816535 5.999235 2.522193 2.970448 3.673384 2.481411 2.981984 2.560302 3.998055 2.900688 0.000000 6.550073 8.262666 4.609858 6.792231 6.078807 2.806548 4.243213 2.181214 1.110736 8.300063 6.588465 2.178958 2.804731 7.386123 7.430323 8.460051 6.801335 8.881208 7.322128 8.360928 6.646068 6.485855 3.154977 2.563729 4.779362 4.925390 3.097481 2.545961 4.394600 0.000000 7.505977 9.387958 5.083119 7.465681 6.477704 2.805705 4.257712 2.183485 1.110889 8.888310 7.304222 2.179207 2.797097 8.532361 8.746388 9.892295 8.099974 10.401269 8.718024 9.862799 7.007075 6.634529 2.595071 3.107207 4.467927 4.879272 2.538252 3.103123 5.181388 1.776281 0.000000 2.690209 3.513645 4.130416 2.189455 2.783178 6.515932 5.157042 7.191206 8.605066 1.104780 3.523132 9.492915 10.913383 3.303248 4.409375 5.463537 4.842524 6.644290 6.144264 6.937480 2.452418 3.172095 7.273868 6.585803 5.393675 5.092428 7.402437 6.669453 4.280977 8.635403 9.207018 0.000000 2.830102 2.465465 4.681850 2.188436 3.503287 7.178781 5.962524 7.510872 8.882434 1.100701 2.786496 9.518707 10.944841 2.900749 4.298202 5.077285 5.183770 6.429737 6.513931 7.049867 3.707091 3.790411 8.082765 7.260089 6.136964 6.198538 7.702974 6.771804 4.805278 8.921628 9.642198 1.795322 0.000000 3.458540 4.034679 4.163230 2.172546 2.774653 6.549070 5.157805 6.927826 8.420357 1.105679 2.867526 9.100849 10.601766 4.142714 5.519935 6.541648 6.090548 7.846690 7.475446 8.255602 2.988922 2.571801 7.316513 6.874785 5.059536 5.363283 6.902907 6.364371 4.644939 8.652203 9.049276 1.790488 1.792353 0.000000 2.748107 3.632776 2.594754 2.177404 2.745803 4.514716 3.904547 4.232031 5.446779 3.516471 1.102051 5.826922 7.239793 3.409693 4.517663 5.540500 4.979391 6.724076 6.271218 7.039581 3.783445 3.072030 5.570953 4.693052 4.112088 4.747052 4.493202 3.273975 2.779571 5.568890 6.359933 4.348650 3.810500 3.843757 0.000000 2.788348 2.439933 3.979689 2.190181 3.518111 6.201485 5.389733 6.036210 7.240349 2.834423 1.100776 7.562876 8.939541 2.850473 4.231685 4.980653 5.142839 6.331757 6.460400 6.970335 4.342527 3.815874 7.245683 6.302896 5.567782 6.051514 6.262463 5.078381 4.065548 7.298726 8.163846 3.818594 2.603697 3.259983 1.809130 0.000000 3.464665 3.990451 3.414591 2.166028 2.839747 5.534506 4.557571 5.333364 6.708900 2.809520 1.105845 7.043522 8.536708 4.125308 5.514465 6.498804 6.132325 7.814223 7.513278 8.258731 3.819923 2.621154 6.460851 5.941225 4.404224 5.285452 5.269535 4.542538 3.947680 7.022236 7.508625 3.836357 3.103101 2.661165 1.783964 1.791856 0.000000 7.973190 9.436781 5.713226 7.648451 6.957282 4.245180 5.292856 2.805267 2.178267 9.055565 6.992116 1.109312 2.182181 8.866672 9.347435 10.380483 9.062624 11.076681 9.855558 10.835363 7.787128 6.896027 4.443129 4.773765 5.169558 6.239815 2.581121 3.136804 5.995647 3.093048 2.536300 9.647284 9.662708 9.074443 6.009324 7.734570 6.985763 0.000000 7.091131 8.329829 5.306567 7.004978 6.598534 4.250257 5.288715 2.810670 2.177944 8.491465 6.254928 1.109025 2.182581 7.780363 8.137472 9.033953 7.929525 9.669484 8.649454 9.492955 7.473608 6.764975 4.793699 4.441975 5.449619 6.281903 3.141209 2.598678 5.339103 2.529339 3.092943 9.114751 8.956764 8.691661 5.179247 6.829488 6.475181 1.774237 0.000000 9.495860 11.067589 7.318772 9.487262 8.722401 5.306867 6.723331 4.281082 2.842936 10.967401 9.014236 2.198049 1.106587 10.330074 10.482867 11.443120 9.941142 11.865043 10.427519 11.387918 9.386500 8.851320 5.204508 5.470060 6.855829 7.445645 4.469139 4.825820 7.347960 3.169093 2.609688 11.421077 11.592561 11.130091 7.969166 9.720463 9.195274 2.547979 3.108573 0.000000 9.555753 10.804569 7.656739 9.513201 9.001507 6.093622 7.367579 4.781234 3.540436 10.999843 8.778495 2.205235 1.105694 10.227615 10.448480 11.274778 10.117561 11.751167 10.648884 11.456077 9.813157 9.118846 6.272606 6.250692 7.468188 8.250984 4.941676 4.955653 7.673189 3.820448 3.815117 11.593441 11.486582 11.166827 7.707711 9.337095 8.944662 2.531135 2.531445 1.787541 0.000000 8.763989 10.134548 7.004433 8.973819 8.437779 5.311367 6.720570 4.285109 2.842919 10.504071 8.452153 2.198107 1.106596 9.408484 9.413059 10.229459 8.913721 10.554755 9.288410 10.110588 9.126972 8.749600 5.509054 5.181448 7.071327 7.481656 4.817042 4.492982 6.819791 2.617936 3.156706 10.972645 11.007849 10.818941 7.359992 9.012888 8.811810 3.108437 2.548840 1.785789 1.787426 0.000000 4.027964 2.519561 6.639781 5.159450 6.390733 8.530725 8.012314 8.781820 9.584582 5.416216 5.374748 10.149704 11.159055 2.664681 2.166219 1.095002 3.436891 2.190538 3.922852 3.449510 6.547915 7.279761 9.549593 7.996746 8.728563 8.261870 9.489722 7.894661 5.969758 9.086180 10.500294 5.548299 4.832229 6.453370 5.600472 4.721248 6.377145 10.759580 9.393713 11.979264 11.679870 10.761384 0.000000 2.413046 4.028506 3.703980 3.808511 3.919414 5.029712 4.599093 5.861735 6.690808 4.680145 4.747350 7.782354 8.810780 2.774634 2.174268 3.441522 1.093476 3.924610 2.182854 3.445141 3.723390 5.026911 5.841353 4.333867 5.579284 4.512696 6.684825 5.398889 2.797274 6.167600 7.317098 4.428788 5.041901 5.636619 4.596393 5.035578 5.719401 8.414432 7.442633 9.329522 9.641927 8.457950 4.330330 0.000000 5.816875 4.938259 8.163276 7.204947 8.167413 9.611702 9.353891 9.981998 10.511833 7.591998 7.560007 11.159579 11.923125 4.672867 3.443939 2.174532 3.926598 1.095383 3.444020 2.180998 8.167491 9.181879 10.537482 8.838089 10.244866 9.468444 10.861233 9.208511 7.293941 9.787529 11.356044 7.514041 7.158796 8.680380 7.577586 7.048228 8.628221 11.945272 10.471363 12.700819 12.498536 11.316508 2.527691 5.019988 0.000000 4.827192 5.849728 6.002456 6.294540 6.402530 6.678710 6.644520 7.521974 7.943465 7.073928 7.115980 9.043588 9.744978 4.728778 3.443149 3.923658 2.175324 3.443501 1.095531 2.179705 6.120261 7.504187 7.322487 5.716351 7.717781 6.437915 8.500758 7.166617 5.017915 7.142085 8.479351 6.717328 7.293476 8.079186 6.856191 7.254147 8.141981 9.868632 8.748921 10.222752 10.604829 9.139310 5.018367 2.516204 4.348851 0.000000 6.107531 6.187507 7.904692 7.636340 8.164417 8.840173 8.793155 9.445383 9.795998 8.239870 8.241917 10.666024 11.279374 5.424197 3.926686 3.439959 3.441767 2.181009 2.180680 1.095882 7.992266 9.263988 9.595847 7.895839 9.822106 8.723089 10.435273 8.898137 6.918457 8.937974 10.469444 7.971040 8.129798 9.329904 8.070876 8.047632 9.334882 11.546541 10.181408 11.901133 12.003173 10.572936 4.358258 4.351395 2.512377 2.510348 0.000000 C17H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:13,10,11,12,9,8,20,18,19,6,16,17,7,5,15,14,4,3,2,1/E:(2,3)(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,19.1/rA:47OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s3s6;s6;s8;s4;s4;s9;s12;s1s2;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3617272 0.1417904 0.1172044 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= 15225 NPrTT= 75967 LenC2= 12755 LenP2D= 38909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.04D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.576808776561 -867.741883278856 -0.165074502294 -867.843168499488 -0.101285220632 -866.918736153550 0.924432345938 -867.966943015882 -1.048206862332 -868.040446951312 -0.073503935430 -868.055584394561 -0.015137443249 -868.056523764045 -0.000939369485 -868.056663436764 -0.000139672718 -868.056686788640 -0.000023351876 -868.056631344118 0.000055444522 -868.056634963161 -0.000003619043 -868.056632815903 0.000002147258 -868.056635383930 -0.000002568027 -868.056635485099 -0.000000101169 -868.056635487092 -0.000000001994 -868.056635487222 -0.000000000130 -868.056635487227 -0.000000000005 -868.056635487 18 8.634929249362e+02 -5.050662766904e+03 1.803877105649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215668 IEndB= 215668 NGot= 402653184 MDV= 402518927 LenX= 402518927 LenY= 402453970 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.87D+02 9.13D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 6.47D+01 1.56D+00. 141 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.92D-01 8.02D-02. 141 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.73D-05 6.20D-04. 68 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 9.30D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.12D-13 7.33D-08. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.40D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.850 -21.467 217.892 16.772 14.908 171.578 308.367 -47.604 361.730 61.873 49.944 317.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5209.100S 2017-12-17T04:56:36.000+01:00 -18.79728 -18.75200 -13.97394 -10.02553 -9.97152 -9.92704 -9.92110 -9.91952 -9.91753 -9.91661 -9.91583 -9.91496 -9.91491 -9.88863 -9.88576 -9.88290 -9.88067 -9.87797 -9.87598 -9.87533 -0.99562 -0.92224 -0.82018 -0.78724 -0.73478 -0.71499 -0.69463 -0.68421 -0.67945 -0.63225 -0.62188 -0.60018 -0.58886 -0.55807 -0.55636 -0.53773 -0.51586 -0.50597 -0.48937 -0.45606 -0.43523 -0.42993 -0.42140 -0.41278 -0.40900 -0.40332 -0.39707 -0.39145 -0.38947 -0.38233 -0.38031 -0.37164 -0.36120 -0.35498 -0.35272 -0.34223 -0.33703 -0.32847 -0.32458 -0.32301 -0.32187 -0.31448 -0.30870 -0.30628 -0.29939 -0.29212 -0.28527 -0.27986 -0.27399 -0.26727 -0.26267 -0.25194 -0.23619 -0.23528 -0.21938 -0.16456 -0.08407 -0.04611 0.00360 0.04202 0.07077 0.08590 0.09157 0.09692 0.10063 0.10293 0.10817 0.11050 0.11886 0.12216 0.12626 0.13294 0.13559 0.13876 0.14307 0.14717 0.15356 0.15513 0.15922 0.16298 0.16812 0.17164 0.17360 0.17667 0.18344 0.18596 0.18842 0.19193 0.19373 0.19604 0.20288 0.20732 0.21090 0.21390 0.21630 0.22772 0.23183 0.23708 0.24487 0.24633 0.25487 0.25996 0.26282 0.26382 0.27162 0.27954 0.28115 0.28274 0.28684 0.29248 0.29471 0.30953 0.31259 0.31991 0.32379 0.32788 0.33367 0.33918 0.34466 0.34575 0.35119 0.36108 0.36499 0.36647 0.37060 0.37645 0.38503 0.38790 0.39230 0.39625 0.39793 0.40364 0.40556 0.41456 0.42968 0.43427 0.45019 0.46060 0.46371 0.47220 0.47844 0.48111 0.48841 0.49968 0.51305 0.51556 0.52511 0.53633 0.54237 0.55833 0.57627 0.59148 0.60673 0.62067 0.64006 0.65431 0.66249 0.70824 0.71120 0.74304 0.75036 0.77560 0.81150 0.82844 0.84274 0.85526 0.86650 0.89078 0.90138 0.90364 0.91108 0.92955 0.94818 0.95344 0.96207 0.96376 0.98839 0.99426 0.99870 1.01366 1.01722 1.02765 1.03938 1.04961 1.05513 1.07622 1.08248 1.08817 1.10907 1.11080 1.12179 1.13732 1.14429 1.15272 1.16847 1.18024 1.18227 1.18830 1.20704 1.20848 1.22215 1.22876 1.23485 1.25819 1.28452 1.30973 1.32043 1.34145 1.35314 1.48228 1.48966 1.57499 1.70505 1.82002 22.27560 22.48037 22.48357 22.51743 22.54621 22.57541 22.58891 22.61151 22.63641 22.63784 22.64650 22.65583 22.66562 22.67485 22.67778 22.69299 22.76836 31.52802 41.55508 41.57210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.338199 -0.269106 -0.307138 0.343903 -0.387809 -0.423697 -0.368377 -0.345068 -0.337603 -0.735701 -0.727453 -0.357778 -0.695198 0.231298 0.208389 -0.345406 -0.335587 -0.220213 -0.219443 -0.223292 0.195558 0.201212 0.198329 0.188077 0.201706 0.185914 0.179815 0.216503 0.261103 0.183743 0.179305 0.220521 0.268344 0.213483 0.250435 0.259939 0.205682 0.193615 0.197130 0.208380 0.214993 0.209282 0.270248 0.255708 0.232871 0.229692 0.231893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.338199 -0.269106 -0.046035 0.343903 0.008961 -0.037291 0.019244 0.051250 0.025445 -0.033353 -0.011398 0.032968 -0.062543 0.231298 0.208389 -0.075158 -0.079879 0.012658 0.010248 0.008601 0.00000 2.95499521e-01 2.61816839e-01 9.09248451e-01 2.05849900e+02 -2.14674321e+01 2.17892450e+02 1.67717703e+01 1.49075789e+01 1.71577874e+02 -10.7044 -7.5210 -1.1203 -0.0011 -0.0007 -0.0007 9.2338 20.0544 34.4018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4727 19.9416 34.3926 37.4494 46.2815 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