Gaussian 09 GINC-KIMIK2029 CBGUSER 000290059 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,9,8,6,7,4,12,3,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5263.inp" -scrdir="/scratch/" chk=000290059.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 000290059 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 16 14 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 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 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 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 5 11 28 5 6 8 18 6 7 9 19 7 10 20 21 22 23 9 24 25 26 27 12 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.2131 1.4868 1.4906 1.0285 1.5782 1.5543 1.5521 1.0977 1.5553 1.552 1.5551 1.0957 1.5653 1.5521 1.0964 1.0964 1.1002 1.1019 1.5534 1.1017 1.0974 1.0983 1.1001 1.4954 1.1047 1.1022 1.1 1.4009 1.4038 1.3981 1.0944 1.3967 1.0913 1.3985 1.0884 1.3994 1.0884 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 5 5 5 6 6 8 6 6 6 7 7 9 2 2 2 3 3 7 3 3 3 4 4 20 4 4 4 5 5 22 3 3 3 9 9 24 4 4 4 8 8 26 1 1 5 2 2 2 29 29 30 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 28 28 6 8 18 8 18 18 7 9 19 9 19 19 3 7 10 7 10 10 4 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 5 12 12 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 113.9177 109.3714 109.0985 101.0503 109.4106 113.0884 101.3032 115.9064 114.6762 101.5912 101.7559 115.935 108.3536 113.806 114.0258 116.9306 110.5861 105.831 102.3757 109.1597 112.1103 93.8762 114.0492 113.565 114.2515 113.8895 107.0771 103.7221 112.4086 110.9901 112.287 111.9147 105.6841 103.4876 110.3381 113.2439 111.2864 112.3667 106.2296 103.2492 112.1398 111.0862 112.2284 111.4631 106.7746 120.2665 120.9103 118.82 110.3311 108.1372 114.8726 107.1763 107.3783 108.6774 121.4517 118.489 120.0325 119.8026 119.907 120.2879 119.9538 119.6283 120.4154 120.1375 119.8236 120.0388 119.96 119.9681 120.0701 120.1041 119.9794 119.9159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 28 28 28 5 5 5 28 28 28 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 2 2 2 3 3 3 10 10 10 2 2 3 3 7 7 3 3 3 24 24 24 25 25 25 1 1 5 5 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 7 10 3 7 10 29 30 31 29 30 31 2 7 10 2 7 10 2 7 10 4 20 21 4 20 21 4 20 21 9 24 25 9 24 25 9 24 25 3 20 21 3 20 21 3 20 21 5 22 23 5 22 23 5 22 23 8 26 27 8 26 27 8 26 27 4 22 23 4 22 23 4 22 23 1 12 1 12 1 12 4 26 27 4 26 27 4 26 27 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -54.2468 -170.8361 67.5347 68.1203 -48.469 -170.0981 -55.4492 -172.3709 66.0755 -177.9662 65.1121 -56.4414 -157.345 -36.3322 82.6266 -51.0519 69.961 -171.0803 78.1019 -160.8852 -41.9265 56.6154 -62.1388 174.8045 -55.9877 -174.742 62.2014 179.2346 60.4803 -62.5763 -69.7201 171.1329 52.2118 36.4011 -82.7459 158.333 162.0031 42.8561 -76.065 -56.4414 62.147 -174.3629 55.3364 173.9248 -62.585 179.6453 -61.7664 61.7238 35.2161 156.7473 -85.1274 -71.473 50.0582 168.1835 160.5586 -77.9101 40.2152 -34.4332 -155.456 85.1491 72.1419 -48.8808 -168.2758 -160.015 78.9623 -40.4326 125.9782 4.3656 -114.3069 0.6873 -120.9253 120.4022 -116.1735 122.2139 3.5415 -100.0697 80.5763 26.578 -152.776 139.2874 -40.0666 -1.1862 119.7764 -120.5087 117.3056 -121.7317 -2.0168 -123.7033 -2.7407 116.9742 136.8267 -41.2872 -43.8236 138.0625 -178.7086 0.7176 -0.6234 178.8029 179.2885 -0.1258 1.147 -178.2673 -0.2097 179.6736 -179.6338 0.2495 -0.8351 179.6565 178.5746 -0.9338 0.5221 -179.7469 -179.361 0.37 0.0026 -179.7286 179.5105 -0.2207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9231 LenP2D= 30857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00317 0.00423 0.00607 0.00737 0.01145 0.01390 0.01545 0.01736 0.02059 0.02091 0.02104 0.02110 0.02114 0.02116 0.02119 0.02145 0.02239 0.02600 0.02799 0.03279 0.03757 0.04026 0.04308 0.04523 0.04834 0.05159 0.05178 0.05336 0.05484 0.05708 0.05950 0.06054 0.06697 0.06735 0.06819 0.06850 0.06999 0.07334 0.07376 0.07494 0.08038 0.08970 0.09868 0.10925 0.11271 0.12288 0.13087 0.15576 0.15751 0.15963 0.16000 0.16001 0.16004 0.16036 0.16166 0.17193 0.21906 0.21999 0.22087 0.22762 0.23040 0.23496 0.23815 0.24607 0.25238 0.25470 0.26211 0.26984 0.27160 0.27357 0.28672 0.31213 0.33084 0.33214 0.33434 0.33488 0.33570 0.33655 0.33663 0.33712 0.33751 0.33891 0.33963 0.34057 0.34112 0.34177 0.34319 0.34418 0.34713 0.34936 0.34998 0.35167 0.41113 0.41751 0.42707 0.45119 0.45629 0.45864 0.46196 0.48902 0.82638 RFO step: Lambda=-2.05735228D-07. 1 2 3 0.00120161 0.00000110 0.00000000 0.00000103 0.00000079 0.00000079 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 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 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 2.39423 2.80311 2.79148 1.94233 2.99167 2.93856 2.94155 2.07803 2.93856 2.93631 2.94541 2.08407 3.00330 2.95716 2.08388 2.08852 2.09146 2.08734 2.97784 2.08800 2.08867 2.09080 2.08849 2.85034 2.08819 2.08698 2.10524 2.68789 2.69091 2.66709 2.06622 2.66133 2.06942 2.67321 2.07073 2.67685 2.07058 2.07150 2.03827 1.93911 1.96428 1.77521 1.90410 1.97318 1.76441 2.01758 2.00530 1.76497 1.77749 2.03031 1.90105 1.97766 1.98940 2.03524 1.91925 1.88623 1.77317 1.91742 1.93028 1.64982 1.97775 1.96911 1.98498 1.97565 1.89898 1.81537 1.97152 1.93499 1.92970 1.94568 1.86820 1.80530 1.91293 1.97427 1.93816 1.96942 1.86466 1.79499 1.95062 1.93599 1.96899 1.94226 1.87213 2.09244 2.08389 2.10629 1.91606 1.90412 1.99802 1.87492 1.87619 1.89055 2.15957 2.04750 2.07608 2.09850 2.06873 2.11465 2.10657 2.06048 2.11613 2.10092 2.08923 2.09300 2.09388 2.09426 2.09504 2.09040 2.09713 2.09565 -1.05016 -3.05570 1.11888 1.23504 -0.77050 -2.87911 -1.09123 -3.14150 1.02037 2.91852 0.86825 -1.25307 -2.69157 -0.60564 1.43859 -0.83727 1.24865 -2.99030 1.41700 -2.78026 -0.73602 0.98266 -1.08167 3.03371 -0.97915 -3.04348 1.07190 3.12721 1.06289 -1.10492 -1.22907 2.98601 0.90730 0.63260 -1.43551 2.76897 2.81770 0.74959 -1.32912 -0.98968 1.06875 -3.03536 0.96974 3.02818 -1.07594 -3.13960 -1.08117 1.09790 0.63303 2.72616 -1.46023 -1.23043 0.86269 2.95949 2.81878 -1.37128 0.72552 -0.59661 -2.71339 1.48143 1.25828 -0.85850 -2.94686 -2.79756 1.36885 -0.71952 2.14940 0.02820 -2.04777 -0.01702 -2.13823 2.06898 -2.05190 2.11008 0.03411 -2.13117 1.04646 0.10690 -2.99866 2.05031 -1.05525 -0.02243 2.08178 -2.09609 2.02809 -2.15088 -0.04557 -2.16204 -0.05782 2.04749 2.98367 -0.16654 -0.19379 2.93919 3.13022 -0.06554 -0.00263 3.08480 -3.12816 0.01232 0.00525 -3.13746 -0.00199 3.13141 -3.08798 0.04543 -0.00323 3.13771 3.13952 -0.00272 0.00406 3.14120 -3.12933 0.00781 -0.00145 -3.13859 3.14079 0.00365 0.00013 0.00013 0.00008 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00007 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00010 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00013 -0.00014 -0.00014 0.00079 0.00101 0.00097 0.00092 0.00114 0.00110 0.00054 0.00075 0.00072 -0.00002 -0.00014 0.00006 -0.00009 -0.00021 -0.00001 -0.00007 -0.00020 0.00000 0.00015 0.00018 0.00022 0.00006 0.00010 0.00013 0.00016 0.00019 0.00023 0.00069 0.00069 0.00060 0.00077 0.00077 0.00068 0.00069 0.00070 0.00061 -0.00039 -0.00050 -0.00053 -0.00019 -0.00029 -0.00033 -0.00040 -0.00051 -0.00054 -0.00085 -0.00098 -0.00090 -0.00103 -0.00078 -0.00092 -0.00098 -0.00102 -0.00098 -0.00105 -0.00109 -0.00105 -0.00127 -0.00131 -0.00127 -0.00005 -0.00025 0.00008 -0.00012 -0.00015 0.00002 0.00005 0.00023 0.00017 0.00032 -0.00002 0.00013 -0.00012 0.00026 -0.00027 0.00010 0.00005 0.00009 -0.00011 -0.00007 0.00015 0.00020 -0.00023 -0.00018 -0.00011 -0.00017 -0.00015 -0.00020 0.00011 0.00066 0.00055 0.00018 -0.00007 0.00006 0.00000 -0.00001 0.00005 -0.00004 0.00014 -0.00002 0.00022 -0.00024 -0.00008 -0.00008 -0.00006 -0.00006 0.00002 0.00002 -0.00008 -0.00001 -0.00007 0.00016 -0.00010 -0.00003 -0.00008 0.00006 -0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00008 0.00000 -0.00005 -0.00002 -0.00002 -0.00082 -0.00110 -0.00079 0.00016 0.00034 -0.00002 -0.00034 -0.00010 -0.00003 0.00002 0.00011 -0.00003 -0.00012 0.00004 -0.00002 -0.00009 -0.00014 0.00015 0.00005 0.00023 -0.00022 -0.00003 -0.00014 -0.00004 0.00000 0.00003 0.00015 -0.00012 0.00027 -0.00007 -0.00018 0.00003 0.00006 -0.00001 -0.00009 0.00035 -0.00025 0.00013 -0.00014 -0.00002 -0.00018 0.00014 0.00004 -0.00006 0.00007 -0.00036 0.00001 0.00034 -0.00032 -0.00003 -0.00009 0.00025 0.00009 0.00013 0.00008 -0.00010 0.00002 -0.00007 -0.00031 0.00039 0.00000 0.00008 -0.00008 0.00006 -0.00006 0.00000 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00122 0.00132 0.00158 -0.00182 -0.00172 -0.00146 0.00118 0.00108 0.00100 0.00441 0.00431 0.00422 0.00067 0.00048 0.00034 0.00046 0.00027 0.00014 0.00070 0.00051 0.00037 -0.00025 -0.00019 -0.00024 -0.00056 -0.00049 -0.00055 -0.00022 -0.00016 -0.00022 0.00102 0.00136 0.00137 0.00116 0.00149 0.00151 0.00078 0.00111 0.00113 -0.00012 -0.00030 -0.00007 -0.00020 -0.00039 -0.00015 -0.00017 -0.00035 -0.00011 0.00044 0.00029 0.00051 0.00034 0.00019 0.00041 0.00043 0.00028 0.00051 0.00097 0.00102 0.00096 0.00100 0.00105 0.00099 0.00094 0.00099 0.00093 -0.00070 -0.00086 -0.00084 -0.00055 -0.00071 -0.00069 -0.00074 -0.00090 -0.00088 -0.00217 -0.00175 -0.00202 -0.00160 -0.00196 -0.00154 -0.00130 -0.00151 -0.00143 -0.00153 -0.00174 -0.00165 -0.00179 -0.00200 -0.00192 0.00097 0.00057 0.00055 0.00014 -0.00036 -0.00012 0.00005 0.00029 0.00026 0.00046 -0.00012 0.00007 -0.00005 0.00028 -0.00027 0.00005 0.00019 0.00008 -0.00001 -0.00012 0.00012 0.00016 -0.00021 -0.00017 -0.00019 -0.00023 -0.00008 -0.00012 2.39433 2.80377 2.79203 1.94251 2.99160 2.93862 2.94154 2.07802 2.93861 2.93628 2.94555 2.08404 3.00352 2.95692 2.08380 2.08844 2.09140 2.08728 2.97787 2.08802 2.08859 2.09080 2.08841 2.85049 2.08808 2.08694 2.10516 2.68795 2.69090 2.66704 2.06626 2.66134 2.06937 2.67313 2.07073 2.67680 2.07056 2.07148 2.03744 1.93801 1.96349 1.77537 1.90444 1.97316 1.76407 2.01748 2.00527 1.76499 1.77760 2.03027 1.90094 1.97770 1.98937 2.03515 1.91910 1.88638 1.77322 1.91765 1.93006 1.64979 1.97760 1.96907 1.98498 1.97569 1.89914 1.81525 1.97179 1.93492 1.92952 1.94571 1.86827 1.80529 1.91285 1.97462 1.93792 1.96955 1.86451 1.79497 1.95044 1.93613 1.96903 1.94221 1.87221 2.09208 2.08390 2.10664 1.91574 1.90410 1.99793 1.87517 1.87628 1.89068 2.15965 2.04740 2.07610 2.09843 2.06842 2.11504 2.10657 2.06057 2.11605 2.10098 2.08917 2.09300 2.09385 2.09432 2.09502 2.09043 2.09713 2.09562 -1.04893 -3.05438 1.12046 1.23323 -0.77222 -2.88057 -1.09005 -3.14042 1.02137 2.92292 0.87256 -1.24884 -2.69090 -0.60517 1.43893 -0.83681 1.24892 -2.99016 1.41770 -2.77975 -0.73565 0.98241 -1.08185 3.03347 -0.97971 -3.04397 1.07135 3.12699 1.06273 -1.10514 -1.22804 2.98737 0.90867 0.63376 -1.43402 2.77048 2.81848 0.75070 -1.32799 -0.98980 1.06845 -3.03542 0.96954 3.02779 -1.07608 -3.13977 -1.08152 1.09779 0.63347 2.72645 -1.45972 -1.23009 0.86288 2.95990 2.81922 -1.37099 0.72603 -0.59565 -2.71237 1.48238 1.25928 -0.85744 -2.94587 -2.79662 1.36984 -0.71859 2.14870 0.02734 -2.04861 -0.01758 -2.13894 2.06830 -2.05264 2.10918 0.03323 -2.13333 1.04472 0.10488 -3.00026 2.04835 -1.05679 -0.02374 2.08027 -2.09752 2.02657 -2.15262 -0.04722 -2.16383 -0.05982 2.04557 2.98464 -0.16597 -0.19324 2.93934 3.12986 -0.06566 -0.00258 3.08509 -3.12790 0.01277 0.00513 -3.13739 -0.00204 3.13169 -3.08825 0.04549 -0.00304 3.13779 3.13951 -0.00285 0.00418 3.14136 -3.12954 0.00764 -0.00164 -3.13882 3.14071 0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000020 0.004606 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.916633e-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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 5 11 28 5 6 8 18 6 7 9 19 7 10 20 21 22 23 9 24 25 26 27 12 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.267 1.4833 1.4772 1.0278 1.5831 1.555 1.5566 1.0996 1.555 1.5538 1.5586 1.1028 1.5893 1.5649 1.1027 1.1052 1.1068 1.1046 1.5758 1.1049 1.1053 1.1064 1.1052 1.5083 1.105 1.1044 1.114 1.4224 1.424 1.4114 1.0934 1.4083 1.0951 1.4146 1.0958 1.4165 1.0957 1.0962 -DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 11 5 5 5 6 6 8 6 6 6 7 7 9 2 2 2 3 3 7 3 3 3 4 4 20 4 4 4 5 5 22 3 3 3 9 9 24 4 4 4 8 8 26 1 1 5 2 2 2 29 29 30 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 28 28 6 8 18 8 18 18 7 9 19 9 19 19 3 7 10 7 10 10 4 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 5 12 12 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 116.784 111.1028 112.5447 101.7118 109.0967 113.0552 101.0934 115.5988 114.8952 101.1251 101.8424 116.3281 108.9223 113.3115 113.984 116.6107 109.9647 108.0728 101.5952 109.8603 110.597 94.5276 113.3166 112.8218 113.7312 113.1967 108.8036 104.0128 112.9595 110.8665 110.5638 111.4793 107.0401 103.4359 109.6031 113.1176 111.0485 112.8393 106.8369 102.8455 111.7625 110.9239 112.8147 111.2834 107.2653 119.8882 119.3982 120.6818 109.7822 109.0983 114.4783 107.4251 107.4977 108.3206 123.7344 117.3134 118.9504 120.2353 118.5294 121.1608 120.6977 118.0569 121.2453 120.3741 119.7041 119.9201 119.9706 119.9922 120.0372 119.771 120.1567 120.0717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 28 28 28 5 5 5 28 28 28 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 2 2 2 3 3 3 10 10 10 2 2 3 3 7 7 3 3 3 24 24 24 25 25 25 1 1 5 5 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 7 10 3 7 10 29 30 31 29 30 31 2 7 10 2 7 10 2 7 10 4 20 21 4 20 21 4 20 21 9 24 25 9 24 25 9 24 25 3 20 21 3 20 21 3 20 21 5 22 23 5 22 23 5 22 23 8 26 27 8 26 27 8 26 27 4 22 23 4 22 23 4 22 23 1 12 1 12 1 12 4 26 27 4 26 27 4 26 27 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -60.1695 -175.0788 64.107 70.7627 -44.1465 -164.9608 -62.5229 -179.9946 58.4629 167.2188 49.747 -71.7954 -154.2155 -34.7008 82.4251 -47.9723 71.5424 -171.3317 81.1884 -159.2969 -42.171 56.3022 -61.975 173.8187 -56.1013 -174.3785 61.4151 179.1762 60.8989 -63.3074 -70.4203 171.0857 51.9845 36.2452 -82.2489 158.65 161.4423 42.9483 -76.1529 -56.7043 61.235 -173.9132 55.5623 173.5017 -61.6466 -179.8861 -61.9467 62.9051 36.2702 156.1973 -83.6649 -70.4987 49.4284 169.5662 161.5044 -78.5685 41.5693 -34.1833 -155.4658 84.8795 72.0943 -49.1882 -168.8428 -160.2883 78.4292 -41.2255 123.1517 1.6159 -117.3288 -0.9755 -122.5113 118.544 -117.5653 120.8989 1.9542 -122.1068 59.958 6.1248 -171.8105 117.4739 -60.4614 -1.2854 119.2771 -120.0973 116.2011 -123.2363 -2.6108 -123.8755 -3.313 117.3126 170.9515 -9.5419 -11.1032 168.4034 179.3484 -3.7549 -0.1506 176.7461 -179.2302 0.7056 0.3009 -179.7633 -0.1143 179.4168 -176.928 2.6031 -0.1852 179.7777 179.881 -0.1561 0.2327 179.9774 -179.2974 0.4473 -0.0831 -179.828 179.9541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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8.012743 8.822158 8.975808 4.095148 2.506801 3.904539 2.722158 3.722740 4.352728 2.374275 2.974802 1.780840 0.000000 4.354536 1.027837 2.931741 3.465529 2.086772 4.011359 2.614623 2.769026 3.148223 3.370198 2.098282 3.975950 3.697137 5.383279 4.953519 6.311578 6.135777 3.590616 4.398768 4.604052 4.839132 2.269676 3.523665 3.796432 2.201584 2.844888 4.208577 0.000000 3.155680 2.123219 3.568221 5.244686 2.812927 4.914964 4.276396 4.314674 5.357584 2.701548 1.105020 3.217242 3.568612 4.163882 4.687188 5.156437 5.380118 3.351579 6.269671 5.058771 5.745317 4.517385 4.738714 5.019141 3.906534 5.518024 6.358813 2.991449 0.000000 4.693678 2.114068 4.165202 5.550500 3.448380 5.600687 4.628472 4.281174 5.240044 3.995938 1.104382 4.427937 4.266522 5.588929 5.319243 6.429158 6.316597 4.208694 6.575302 6.025900 6.376209 4.483395 5.328767 5.018676 3.480644 5.091744 6.230765 2.386316 1.780906 0.000000 3.814000 2.187903 2.907986 4.803339 2.859131 4.457194 4.287915 3.119036 4.442937 3.493703 1.114043 4.487344 4.826019 5.580551 6.099755 6.712708 6.939019 2.665395 5.902015 4.952979 5.052275 4.509400 5.078501 3.625397 2.521169 4.651604 5.309813 2.601932 1.789533 1.798393 0.000000 4.041006 2.339079 4.315740 4.400184 2.738015 4.916075 2.860008 4.961653 4.997392 2.798617 3.342914 2.168923 1.093397 3.435506 2.187345 3.924001 3.448842 4.879344 5.025229 4.907015 6.001255 2.594817 2.847982 6.031616 4.783732 4.784962 6.080640 2.782396 3.365623 3.633905 4.336060 0.000000 2.421245 4.942594 5.021518 5.788282 4.205751 5.168337 4.841106 6.505304 6.929373 2.657603 5.209050 2.166519 3.434037 1.095092 3.917312 2.186895 3.447300 4.895716 6.314602 4.374755 6.043178 5.570405 4.286716 7.189284 6.827438 7.395395 7.790917 5.892458 4.431244 6.033958 5.726163 4.323667 0.000000 5.827432 4.808275 6.737278 6.589038 5.158678 7.144086 5.052189 7.467893 7.360649 4.754485 5.543033 3.447789 2.173797 3.918215 1.095785 3.442226 2.179037 7.230568 6.972822 6.903708 8.247282 4.719447 4.626570 8.539723 7.289746 7.061935 8.404157 5.205518 5.292333 5.602303 6.618643 2.520534 5.013028 0.000000 4.845725 6.495930 7.219844 7.608127 6.078375 7.335260 6.407022 8.584331 8.807163 4.678596 6.833292 3.452842 3.927338 2.174087 3.442662 1.095703 2.181960 7.245751 7.977731 6.550648 8.292568 6.847050 5.651398 9.404453 8.778737 9.058323 9.734162 7.366414 6.021313 7.388679 7.601945 5.019627 2.524100 4.348638 0.000000 6.127327 6.441368 7.885355 7.923307 6.432084 8.120121 6.483820 8.963896 8.975819 5.445540 6.960650 3.939090 3.444703 3.439240 2.181914 2.182733 1.096190 8.163317 8.243234 7.560325 9.191402 6.513870 5.780228 9.949948 8.958551 8.918640 9.981446 7.097880 6.358104 7.213168 7.953664 4.356712 4.356392 2.511874 2.514279 0.000000 0.9758811 0.2994311 0.2935570 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9205 LenP2D= 30672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.656012615102 -711.772016282458 -0.116003667356 -711.913199705680 -0.141183423222 -711.179249124548 0.733950581132 -711.891724513843 -0.712475389295 -711.979980402344 -0.088255888501 -711.980690888131 -0.000710485788 -711.980836302187 -0.000145414056 -711.980854054063 -0.000017751875 -711.980796991714 0.000057062349 -711.980797155230 -0.000000163516 -711.980797450420 -0.000000295190 -711.980797659553 -0.000000209132 -711.980797691343 -0.000000031790 -711.980797692875 -0.000000001532 -711.980797693011 -0.000000000136 -711.980797693024 -0.000000000013 -711.980797693 17 7.089265580584e+02 -4.146461976547e+03 1.480511271205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67956397e-01 8.94410807e-01 2.94688588e-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 8 7 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 0.002934295 -0.068940788 -0.030036360 0.003987090 -0.010054929 0.000800867 0.001161175 -0.002564978 -0.000935807 0.000443164 0.000039784 -0.000421378 0.002892907 0.002163209 0.000546975 0.000226196 0.001233723 0.004455913 0.001033294 0.004190321 -0.005508756 -0.000070941 -0.005482462 -0.000640993 0.001550964 0.005474456 -0.003556272 -0.001811001 0.058491116 0.023547343 -0.010603497 0.002211585 0.005082597 0.007731484 -0.005274069 0.001496022 0.003837575 0.007199895 0.012699719 0.000011629 -0.006134742 -0.007892166 -0.001946189 0.003936307 0.007196158 -0.004826816 -0.001585128 -0.008078423 -0.010548809 0.005633063 -0.000385956 -0.000582560 -0.001290379 0.000175537 -0.000136671 0.004056755 -0.002184304 -0.006100593 0.000044123 -0.001049593 0.006128956 -0.000465142 -0.001174605 0.001246781 0.000828446 0.004342744 -0.000616264 -0.000586963 -0.001546293 0.000928947 -0.001683543 -0.001456552 -0.000700711 -0.001322766 0.005220040 -0.001304535 0.004033568 0.003103197 0.002656337 0.000693201 -0.002235620 -0.000902366 0.005136553 0.001534697 0.000687597 0.001768620 0.000285340 0.000730657 -0.000810726 0.002041847 0.006802724 -0.002000307 -0.002220119 0.002222836 -0.001572439 -0.001249287 0.001736122 -0.001813607 -0.001734833 -0.001616067 0.002414994 0.004049621 -0.002911387 -0.000148597 -0.004082954 -0.004272323 0.002181845 -0.000188345 0.068940788 0.010174534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.991180574053 -711.991211351121 -0.000030777068 -711.991209512901 0.000001838220 -711.991211736753 -0.000002223851 -711.991211770336 -0.000000033583 -711.991211782232 -0.000000011896 -711.991211783265 -0.000000001033 -711.991211783326 -0.000000000061 -711.991211783327 -0.000000000001 -711.991211783 9 7.082658089960e+02 -4.120664894873e+03 1.468098343181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749777 -13.986851 -9.981812 -9.940067 -9.915884 -9.914680 -9.910963 -9.909925 -9.909368 -9.907380 -9.905890 -9.898355 -9.895839 -9.889985 -9.889794 -9.888997 -9.882245 -0.945789 -0.832248 -0.778843 -0.775617 -0.693526 -0.677511 -0.669842 -0.648629 -0.627685 -0.590786 -0.577912 -0.551033 -0.541631 -0.505494 -0.486423 -0.474219 -0.453931 -0.449150 -0.431277 -0.418765 -0.410375 -0.401730 -0.393021 -0.379400 -0.374300 -0.368668 -0.359950 -0.345887 -0.344471 -0.341383 -0.324124 -0.320065 -0.315029 -0.311160 -0.300752 -0.295216 -0.291310 -0.283559 -0.275775 -0.268961 -0.261487 -0.230532 -0.229000 -0.200954 -0.169342 -0.092042 -0.039319 -0.008427 0.054924 0.084749 0.093021 0.097907 0.100340 0.104443 0.113953 0.115398 0.121808 0.127550 0.131377 0.139425 0.140541 0.143264 0.149407 0.158734 0.165131 0.168899 0.174677 0.179070 0.185877 0.186933 0.191166 0.199232 0.205171 0.213606 0.215119 0.222713 0.226820 0.237973 0.247155 0.258402 0.264812 0.269170 0.274618 0.276857 0.286267 0.290703 0.295582 0.301368 0.312352 0.317686 0.326795 0.334442 0.338406 0.342810 0.356749 0.358841 0.365610 0.378435 0.386894 0.400487 0.405870 0.406763 0.411003 0.423166 0.429887 0.433932 0.437964 0.446385 0.447808 0.451630 0.468928 0.475645 0.478163 0.487935 0.494146 0.504035 0.529762 0.537905 0.555768 0.563519 0.571551 0.586575 0.597158 0.608088 0.622304 0.626519 0.634492 0.650747 0.672819 0.681677 0.701223 0.731322 0.772724 0.785623 0.801012 0.838606 0.862133 0.892518 0.903353 0.910783 0.921853 0.945635 0.967412 0.970680 0.979288 0.992387 1.001138 1.024200 1.037895 1.057817 1.066414 1.076772 1.099466 1.110596 1.121205 1.140363 1.144010 1.154836 1.179212 1.193447 1.209989 1.218650 1.240773 1.249985 1.263295 1.305145 1.322661 1.373620 1.426248 1.437472 1.476088 1.504841 1.596505 1.744262 22.328351 22.497493 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85914 0.97452 0.86859 1.34337 1.01128 1.01352 0.43616 0.27275 0.29389 1.15933 0.83098 0.82501 0.80136 1.18012 0.96250 0.90619 0.43299 0.15839 0.15010 1.17437 0.81403 0.72167 0.61165 0.84029 0.92317 0.83850 0.01529 0.26025 0.02650 1.17437 0.81411 0.72491 0.57504 0.84676 0.89242 0.86014 0.00200 0.15601 0.07574 1.17445 0.81380 0.72411 0.57370 0.87112 0.87389 0.78714 0.03146 -0.01298 -0.11618 1.17432 0.81413 0.72264 0.64890 0.92725 0.83871 0.88535 0.30369 0.08114 0.12838 1.17433 0.81409 0.72170 0.67430 0.89245 0.84162 0.91337 0.16217 0.12475 0.25432 1.17431 0.81418 0.72030 0.64553 0.88784 0.85312 0.90613 0.17913 0.12029 0.18769 1.17433 0.81422 0.72310 0.63338 0.89631 0.85990 0.88594 0.18302 0.12140 0.17486 1.17468 0.81358 0.78974 0.42787 0.92829 0.76544 0.74658 0.03204 0.12050 0.15931 1.17426 0.81439 0.73054 0.70769 0.94461 0.81364 0.92364 0.22954 0.11186 0.20548 1.17437 0.81381 0.75137 0.48160 0.89189 0.83868 0.86961 -0.07417 0.05275 -0.04584 1.17441 0.81391 0.75830 0.56902 0.93919 0.79964 0.86437 0.02817 0.15402 0.19216 1.17441 0.81399 0.75499 0.55806 0.90819 0.82615 0.86768 0.03516 0.20996 0.21107 1.17440 0.81409 0.75291 0.53526 0.90940 0.83352 0.86610 -0.00992 0.22069 0.16950 1.17441 0.81413 0.75361 0.53641 0.92321 0.82438 0.86022 0.08857 0.13179 0.12969 1.17445 0.81413 0.75873 0.53535 0.93035 0.81646 0.84493 0.13732 0.14297 0.07241 0.51576 0.20619 0.51843 0.24980 0.51528 0.22885 0.51493 0.26620 0.51405 0.28232 0.51480 0.23081 0.51554 0.25417 0.51666 0.28704 0.51613 0.28714 0.51630 0.25414 0.50444 0.23469 0.51266 0.24242 0.51285 0.26936 0.51232 0.27519 0.50839 0.20383 0.51072 0.21312 0.51604 0.25662 0.51577 0.25391 0.51575 0.25426 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 O N 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 -0.205744 -0.406961 -0.225712 -0.121501 0.279492 -0.524525 -0.573088 -0.488538 -0.466469 0.041985 -0.655650 0.245909 -0.293207 -0.359643 -0.265960 -0.236416 -0.227098 0.278048 0.231769 0.255868 0.218866 0.203631 0.254390 0.230288 0.196298 0.196729 0.229566 0.260874 0.244922 0.217790 0.212496 0.287778 0.276160 0.227348 0.230312 0.229995 0.00000 1.36704360e-01 7.81367909e-01 7.44910852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3475 1.9860 1.8934 2.7659 -90.3126 -104.4957 -99.5075 -1.4016 2.5670 -1.2877 7.7927 -6.3905 -1.4022 -1.4016 2.5670 -1.2877 -64.9260 5.8169 4.9553 -5.9634 8.3745 -14.0128 -5.7009 3.9659 10.8013 -11.3589 -3753.3634 -797.2773 -839.2062 -45.3300 0.4823 20.9011 4.8715 5.3936 13.8197 -805.0435 -803.0236 -268.8121 51.1215 -17.8512 13.2304 0 -711.9912118 6.176E-9 5.275E-5 5.7936716,-4.7511649,-1.0425067,-1.0420878,1.9085283,-0.9573825 C01 [X(C15H19N1O1)] 0.1367044 0.7813679 0.7449109 @ 0.000047908 -0.000078057 -0.000104300 -0.000135170 0.000086087 0.000124126 -0.000055077 0.000020401 0.000079028 0.000001099 0.000024817 -0.000008474 0.000036374 -0.000138482 -0.000255488 0.000048035 -0.000002759 -0.000060099 -0.000015510 0.000055567 0.000022582 0.000005334 -0.000029966 0.000002478 0.000018306 0.000030626 0.000025830 -0.000041670 0.000174075 0.000219987 0.000019400 -0.000120512 0.000021079 0.000026981 -0.000035831 -0.000024352 -0.000103115 0.000051808 0.000038063 0.000004470 0.000009597 -0.000037996 0.000015189 -0.000046852 -0.000016278 -0.000012815 0.000008156 -0.000000914 0.000018112 -0.000008364 -0.000011183 0.000004328 0.000012319 -0.000005193 0.000005010 -0.000006899 0.000012571 0.000018671 -0.000000774 0.000021693 -0.000022254 0.000014738 0.000019402 -0.000004101 -0.000004843 -0.000009664 0.000028507 -0.000001230 0.000018702 0.000001468 0.000016546 0.000007359 0.000021039 -0.000003838 -0.000032566 -0.000007553 -0.000013802 -0.000006373 -0.000017031 -0.000006442 0.000016761 0.000043169 -0.000016421 -0.000025258 0.000027318 0.000008538 -0.000010049 -0.000006618 -0.000008604 -0.000008039 -0.000017103 0.000018748 0.000000395 0.000032907 -0.000019436 -0.000007935 -0.000006123 0.000011870 0.000010041 0.000001665 -0.000004628 -0.000011757 0.000006656 0.000006170 0.000003779 0.000012195 -0.000002321 -0.000007959 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,9,8,6,7,4,12,3,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290059 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,9,8,6,7,4,12,3,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5935.inp" -scrdir="/scratch/" chk=000290059-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 000290059 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 16 14 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 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 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 0 0 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 (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| 0.000862 0.000149 0.045809 0.009202 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.352761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.3095248455 208 484 208 62 62 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 36 36 36 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 0 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,9,8,6,7,4,12,3,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449360 0.000000 2.765160 2.609661 0.000000 4.133128 3.553341 2.284281 0.000000 2.455592 1.483342 1.583123 2.477115 0.000000 3.203403 3.779404 1.555020 1.555018 2.433885 0.000000 3.538267 2.517132 2.458354 1.553831 1.589276 2.401021 0.000000 4.292977 2.985041 1.556600 2.450440 2.557681 2.402614 2.992367 0.000000 4.995426 3.580870 2.458876 1.558645 3.001219 2.417074 2.532690 1.575807 0.000000 1.266970 2.467650 2.576496 3.576707 1.564860 3.130597 2.593145 3.936447 4.439479 0.000000 3.646542 1.477188 3.170859 4.747352 2.521349 4.615078 3.891071 3.551036 4.594962 3.029707 0.000000 2.399254 3.106438 3.996704 4.530293 2.670705 4.403418 3.219639 5.219751 5.504882 1.508333 3.718236 0.000000 3.704568 3.048581 4.660631 4.832855 3.110615 5.129473 3.311822 5.576845 5.664763 2.584779 3.855254 1.422370 0.000000 2.795249 4.476205 5.053842 5.618771 3.938379 5.284179 4.444541 6.421487 6.732669 2.504761 4.881544 1.423967 2.451862 0.000000 4.853481 4.378958 6.061223 6.080235 4.517627 6.438071 4.559565 6.971530 6.969887 3.865780 5.073130 2.456996 1.411365 2.822470 0.000000 4.202194 5.469437 6.367454 6.719715 5.122304 6.560405 5.436819 7.662227 7.860123 3.813849 5.891412 2.461418 2.831635 1.408316 2.448997 0.000000 5.057713 5.433067 6.797381 6.921043 5.359863 7.061416 5.487097 7.903056 7.966290 4.349516 5.975370 2.842900 2.451960 2.446026 1.414603 1.416527 0.000000 2.482547 3.089370 1.099645 3.331028 2.253667 2.259414 3.440697 2.252408 3.454563 2.731584 3.158587 4.228678 5.092980 5.106218 6.470100 6.480000 7.067908 0.000000 4.917678 4.537503 3.337657 1.102840 3.465064 2.270578 2.233141 3.441971 2.245676 4.385217 5.802598 5.160076 5.396890 6.137863 6.512138 7.135790 7.302736 4.336240 0.000000 2.700357 4.176623 2.234186 2.239270 2.702340 1.102741 2.673194 3.418538 3.432570 2.822512 4.988671 3.968557 4.883653 4.606653 6.094195 5.873420 6.520262 2.667647 2.692093 0.000000 4.008837 4.698116 2.229961 2.234595 3.448742 1.105197 3.417807 2.663637 2.687786 4.141802 5.400230 5.465877 6.232181 6.271111 7.540792 7.571149 8.134200 2.675693 2.691103 1.795317 0.000000 4.436298 2.510382 3.237111 2.231802 2.233016 3.381689 1.106754 3.366897 2.731848 3.342447 3.983706 3.682104 3.329503 4.998865 4.462364 5.813440 5.592843 4.236163 2.742475 3.767492 4.315682 0.000000 3.499225 3.250712 3.214021 2.203895 2.243094 2.845387 1.104574 4.007005 3.499750 2.581832 4.574722 2.832093 2.979627 3.853925 4.055102 4.733595 4.819363 4.065266 2.491773 2.689517 3.876446 1.778052 0.000000 4.853998 3.981972 2.190418 3.183554 3.518148 2.817954 3.993856 1.104923 2.225919 4.739432 4.297932 6.121878 6.599400 7.234486 8.004175 8.533528 8.874982 2.504307 4.045702 3.845650 2.642014 4.434377 4.948389 0.000000 4.690229 2.606174 2.235089 3.255964 2.773216 3.390326 3.402234 1.105277 2.248752 4.195302 2.963020 5.351338 5.525477 6.635780 6.892328 7.809136 7.923304 2.749979 4.260813 4.325486 3.756245 3.498198 4.474214 1.774812 0.000000 5.624640 3.540533 3.231532 2.220869 3.346625 3.384119 2.712294 2.249306 1.106406 4.863867 4.650301 5.722545 5.605213 7.043564 6.831911 8.051631 7.962719 4.243453 2.738317 4.313045 3.776856 2.442172 3.705970 3.004038 2.434543 0.000000 5.804985 4.663128 3.222684 2.209336 4.025480 2.874980 3.498769 2.229101 1.105180 5.388475 5.590616 6.505874 6.722327 7.672235 8.012743 8.822158 8.975808 4.095148 2.506801 3.904539 2.722159 3.722740 4.352728 2.374274 2.974802 1.780839 0.000000 4.354536 1.027837 2.931741 3.465529 2.086772 4.011360 2.614623 2.769027 3.148224 3.370198 2.098282 3.975950 3.697136 5.383279 4.953518 6.311577 6.135776 3.590616 4.398768 4.604052 4.839132 2.269676 3.523665 3.796433 2.201584 2.844889 4.208577 0.000000 3.155680 2.123219 3.568220 5.244686 2.812926 4.914964 4.276396 4.314674 5.357584 2.701548 1.105021 3.217242 3.568611 4.163882 4.687187 5.156437 5.380117 3.351580 6.269671 5.058771 5.745317 4.517385 4.738713 5.019142 3.906534 5.518023 6.358813 2.991449 0.000000 4.693679 2.114068 4.165202 5.550500 3.448379 5.600687 4.628472 4.281175 5.240044 3.995937 1.104381 4.427937 4.266522 5.588929 5.319242 6.429158 6.316596 4.208694 6.575302 6.025900 6.376210 4.483396 5.328767 5.018676 3.480644 5.091744 6.230765 2.386316 1.780906 0.000000 3.814000 2.187903 2.907986 4.803340 2.859131 4.457194 4.287915 3.119037 4.442937 3.493703 1.114043 4.487345 4.826018 5.580551 6.099755 6.712708 6.939019 2.665395 5.902015 4.952979 5.052276 4.509400 5.078500 3.625397 2.521169 4.651604 5.309813 2.601932 1.789533 1.798393 0.000000 4.041006 2.339079 4.315740 4.400184 2.738015 4.916075 2.860007 4.961653 4.997392 2.798617 3.342914 2.168922 1.093397 3.435505 2.187345 3.924001 3.448841 4.879343 5.025229 4.907014 6.001254 2.594818 2.847982 6.031616 4.783732 4.784962 6.080640 2.782396 3.365622 3.633905 4.336060 0.000000 2.421244 4.942594 5.021517 5.788281 4.205751 5.168337 4.841105 6.505304 6.929373 2.657603 5.209051 2.166520 3.434037 1.095092 3.917312 2.186895 3.447301 4.895716 6.314601 4.374754 6.043177 5.570405 4.286715 7.189283 6.827438 7.395394 7.790917 5.892457 4.431244 6.033957 5.726163 4.323667 0.000000 5.827432 4.808275 6.737278 6.589038 5.158679 7.144087 5.052189 7.467894 7.360649 4.754485 5.543034 3.447788 2.173797 3.918215 1.095785 3.442226 2.179037 7.230568 6.972823 6.903708 8.247282 4.719448 4.626571 8.539723 7.289746 7.061936 8.404157 5.205518 5.292333 5.602303 6.618643 2.520534 5.013029 0.000000 4.845724 6.495930 7.219844 7.608128 6.078375 7.335260 6.407022 8.584331 8.807163 4.678597 6.833293 3.452841 3.927338 2.174087 3.442662 1.095703 2.181961 7.245751 7.977731 6.550649 8.292568 6.847051 5.651398 9.404453 8.778737 9.058323 9.734162 7.366414 6.021313 7.388679 7.601945 5.019627 2.524101 4.348638 0.000000 6.127327 6.441368 7.885355 7.923307 6.432085 8.120122 6.483820 8.963897 8.975819 5.445541 6.960651 3.939090 3.444703 3.439240 2.181914 2.182734 1.096190 8.163318 8.243234 7.560325 9.191403 6.513870 5.780228 9.949948 8.958551 8.918641 9.981446 7.097880 6.358104 7.213168 7.953664 4.356712 4.356393 2.511874 2.514280 0.000000 C15H19NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,9,8,6,7,4,12,3,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,14.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s1s5;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9758811 0.2994311 0.2935570 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= 9870 NPrTT= 49869 LenC2= 9205 LenP2D= 30672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.671447314985 -711.781602103823 -0.110154788839 -711.884753504537 -0.103151400714 -710.516043824812 1.368709679725 -711.804320681901 -1.288276857089 -711.985071897376 -0.180751215476 -711.989632874167 -0.004560976791 -711.990641000099 -0.001008125932 -711.990834866300 -0.000193866202 -711.990837099343 -0.000002233043 -711.991226000843 -0.000388901500 -711.991226366931 -0.000000366088 -711.991226320373 0.000000046558 -711.991226581716 -0.000000261343 -711.991226599461 -0.000000017745 -711.991226601019 -0.000000001559 -711.991226601280 -0.000000000260 -711.991226601302 -0.000000000023 -711.991226601 18 7.082658567608e+02 -4.120664939874e+03 1.468098331666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812827. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 3.32D+02 8.45D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 6.91D+01 1.66D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 2.25D-01 4.86D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 4.15D-05 6.23D-04. 60 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 8.97D-09 8.90D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.13D-12 7.56D-08. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 7.22D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.433 -3.323 135.962 10.513 16.666 139.829 342.097 -5.706 247.200 36.939 70.368 284.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.200S 2018-04-12T19:34:21.000+02:00 -18.74978 -13.98684 -9.98181 -9.94006 -9.91587 -9.91468 -9.91096 -9.90992 -9.90937 -9.90738 -9.90588 -9.89837 -9.89585 -9.88999 -9.88980 -9.88899 -9.88225 -0.94579 -0.83225 -0.77884 -0.77563 -0.69353 -0.67751 -0.66984 -0.64863 -0.62768 -0.59078 -0.57791 -0.55103 -0.54163 -0.50549 -0.48642 -0.47422 -0.45395 -0.44915 -0.43128 -0.41877 -0.41037 -0.40173 -0.39302 -0.37940 -0.37430 -0.36866 -0.35995 -0.34589 -0.34447 -0.34138 -0.32412 -0.32006 -0.31503 -0.31116 -0.30075 -0.29522 -0.29131 -0.28356 -0.27578 -0.26896 -0.26149 -0.23053 -0.22900 -0.20096 -0.16934 -0.09204 -0.03931 -0.00842 0.05494 0.08476 0.09302 0.09791 0.10033 0.10445 0.11396 0.11540 0.12181 0.12756 0.13138 0.13943 0.14054 0.14328 0.14941 0.15874 0.16514 0.16891 0.17468 0.17908 0.18588 0.18693 0.19117 0.19923 0.20517 0.21362 0.21512 0.22271 0.22682 0.23799 0.24717 0.25840 0.26482 0.26918 0.27462 0.27686 0.28627 0.29070 0.29559 0.30137 0.31236 0.31769 0.32682 0.33445 0.33840 0.34283 0.35674 0.35885 0.36562 0.37845 0.38690 0.40050 0.40589 0.40677 0.41101 0.42316 0.42990 0.43395 0.43797 0.44639 0.44782 0.45166 0.46893 0.47568 0.47817 0.48795 0.49418 0.50403 0.52976 0.53793 0.55578 0.56354 0.57157 0.58657 0.59717 0.60815 0.62233 0.62657 0.63451 0.65076 0.67280 0.68167 0.70124 0.73134 0.77271 0.78564 0.80103 0.83861 0.86213 0.89251 0.90335 0.91077 0.92185 0.94563 0.96738 0.97067 0.97928 0.99234 1.00113 1.02418 1.03791 1.05780 1.06642 1.07678 1.09946 1.11059 1.12121 1.14037 1.14401 1.15483 1.17921 1.19345 1.20999 1.21865 1.24075 1.24998 1.26330 1.30515 1.32267 1.37364 1.42623 1.43746 1.47609 1.50485 1.59650 1.74424 22.32835 22.49749 22.53251 22.55519 22.56508 22.60533 22.61208 22.63459 22.66314 22.68239 22.68640 22.69272 22.70232 22.71978 22.77889 31.54891 41.57306 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 O N 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 -0.205734 -0.407109 -0.226292 -0.121931 0.280169 -0.524369 -0.573049 -0.488247 -0.466286 0.041761 -0.655554 0.245996 -0.293170 -0.359731 -0.265984 -0.236401 -0.227123 0.278107 0.231821 0.255874 0.218874 0.203635 0.254422 0.230261 0.196258 0.196688 0.229556 0.260881 0.244886 0.217779 0.212463 0.287723 0.276160 0.227356 0.230311 0.230000 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 O N C C C C C C C C C C C C C C C -0.205734 -0.146228 0.051815 0.109890 0.280169 -0.049621 -0.114993 -0.061729 -0.040042 0.041761 0.019574 0.245996 -0.005447 -0.083571 -0.038628 -0.006090 0.002877 0.00000 -1.35433342e-01 6.11188626e-01 8.89932904e-01 2.12432659e+02 -3.32335246e+00 1.35962055e+02 1.05131994e+01 1.66655533e+01 1.39828910e+02 -14.3920 -4.7116 -0.0008 -0.0005 0.0001 5.9912 27.4877 49.0540 98.1748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0596 48.8747 98.1669 104.0810 111.5432 136.4918 172.9803 184.2838 212.0260 238.3854 280.4756 338.6903 368.8080 382.0832 399.7359 413.2288 440.9590 441.8063 512.5323 531.6955 576.8097 612.3426 615.7615 670.8182 693.4039 710.7999 752.1463 771.4688 794.1411 799.3985 831.2288 849.3020 863.6122 893.3121 913.1943 931.0288 941.1934 954.4249 957.8602 971.9330 986.4362 988.3909 996.8126 1006.5683 1015.2074 1028.1313 1042.5323 1052.8025 1064.4081 1082.5313 1096.1490 1114.2821 1125.3459 1137.1153 1149.6475 1171.6607 1175.4204 1184.6114 1189.3783 1220.5731 1230.0304 1247.4513 1259.7532 1265.4082 1282.3804 1293.4153 1303.0112 1313.1467 1316.2285 1384.0348 1432.6487 1434.1608 1438.3833 1464.6270 1465.6047 1471.3896 1475.7493 1476.9413 1494.5268 1496.0903 1553.8732 1587.6528 1607.6422 2909.9108 2990.2452 2993.5560 3006.9806 3012.3950 3025.0400 3041.0481 3053.6464 3059.6003 3067.8034 3078.0351 3085.4588 3094.9226 3124.1839 3136.3758 3150.4375 3160.3730 3167.5457 3452.5322 4.5803 3.8695 2.8418 3.2587 3.3931 4.2101 1.8547 1.7073 2.7629 4.0076 2.9370 2.4513 3.5494 2.7297 2.8144 3.5632 3.5131 1.8614 3.4598 3.2884 4.3070 2.3981 4.0016 4.7564 2.6017 1.9613 4.3262 3.3163 2.0284 1.4971 3.3620 2.3262 1.2475 2.3446 2.1314 2.6448 2.0611 1.5229 2.0305 1.6902 1.7779 2.9230 1.7747 1.4075 2.5680 2.2344 1.8419 1.7111 1.6226 1.5890 1.3481 1.2109 1.5139 1.4560 1.8862 1.0617 2.1477 1.1943 1.8963 1.6479 1.9445 1.8048 1.5813 1.6346 1.7642 1.5412 1.5431 1.4914 1.3474 9.0168 1.9716 1.2061 1.2728 1.0518 1.0826 2.0427 1.0885 1.1257 1.0895 1.0613 8.3933 6.8734 6.2004 1.0509 1.0589 1.0609 1.0619 1.0617 1.0805 1.1037 1.0989 1.0955 1.1019 1.1003 1.1042 1.0901 1.0852 1.0891 1.0934 1.0954 1.1000 1.0745 0.0020 0.0054 0.0161 0.0208 0.0249 0.0462 0.0327 0.0342 0.0732 0.1342 0.1361 0.1657 0.2844 0.2348 0.2650 0.3585 0.4025 0.2141 0.5355 0.5477 0.8443 0.5298 0.8939 1.2611 0.7370 0.5838 1.4420 1.1629 0.7537 0.5637 1.3687 0.9886 0.5482 1.1024 1.0472 1.3507 1.0757 0.8174 1.0976 0.9407 1.0193 1.6824 1.0390 0.8402 1.5594 1.3916 1.1795 1.1174 1.0831 1.0971 0.9544 0.8858 1.1296 1.1092 1.4688 0.8587 1.7482 0.9875 1.5806 1.4464 1.7334 1.6547 1.4785 1.5422 1.7094 1.5191 1.5437 1.5152 1.3753 10.1765 2.3842 1.4616 1.5516 1.3293 1.3701 2.6056 1.3967 1.4467 1.4339 1.3997 11.9403 10.2079 9.4417 5.2427 5.5786 5.6014 5.6569 5.6767 5.8257 6.0140 6.0375 6.0423 6.1103 6.1421 6.1935 6.1521 6.2406 6.3120 6.3943 6.4460 6.5028 7.5466 1.3009 0.3638 1.2025 0.4038 1.1328 0.9767 2.3096 0.3295 0.8497 1.4243 4.1963 9.2850 8.6980 0.4091 0.1487 1.6007 1.4713 1.3389 3.4611 27.3499 4.6196 38.0467 13.7033 38.5393 21.5047 64.3316 11.7910 2.1034 15.5376 10.5373 52.8608 2.4006 0.1569 2.0185 11.8000 14.2056 16.8361 7.6672 0.5836 0.6158 4.0036 1.0601 0.2058 1.0551 6.8778 0.7601 8.2722 4.3773 2.9564 6.9994 4.2526 1.9803 12.9041 8.8512 13.7750 0.8372 16.3307 47.4874 5.5057 42.5011 48.5102 46.0975 13.7552 16.3032 2.6756 1.8468 8.4909 1.7626 1.7424 4.4818 10.0264 11.9980 5.1141 8.1569 0.4873 2.2264 12.3901 14.7928 9.3540 7.2178 115.3568 18.6049 8.6897 91.6892 36.7272 31.1129 74.1141 33.4551 38.4345 3.2859 32.1199 32.6192 80.4990 27.1592 44.3411 10.3226 0.5572 15.9289 11.1914 9.1245 38.3076 2.5770 8 7 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 0.02 0.19 -0.13 -0.05 0.06 -0.05 0.01 -0.01 0.01 0.11 -0.02 0.02 0.00 0.05 -0.03 0.10 -0.02 0.02 0.07 0.05 -0.02 -0.01 -0.07 0.05 0.05 -0.09 0.05 0.01 0.10 -0.07 -0.16 0.05 -0.05 0.00 0.03 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