Gaussian 09 GINC-KIMIK2031 CBGUSER 000242465 EM64L-G09RevD.01 17-Jan-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 224.17329999999987 0 1 AuxInfo=1/0/N:7,8,9,10,11,15,16,13,14,6,17,12,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.1/rA:42O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s4;s5;s5;s2;s12;s12;s13;s14;s15s16;s1s3s17;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21177.inp" -scrdir="/scratch/" chk=000242465.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 000242465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 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 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 12 36 18 41 42 6 7 8 9 6 10 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 13 14 15 37 16 38 17 39 17 40 18 1.2225 1.5006 1.3885 1.021 1.4037 1.0017 1.0083 1.5555 1.5474 1.5368 1.5417 1.5545 1.5344 1.5446 1.1102 1.1099 1.0939 1.0952 1.0942 1.0941 1.0996 1.0958 1.0936 1.0955 1.0943 1.0969 1.0949 1.1008 1.0958 1.0986 1.0938 1.4182 1.4268 1.3885 1.0885 1.3843 1.0855 1.4026 1.0916 1.4097 1.0948 1.4812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 18 18 41 6 6 6 7 7 8 2 2 2 6 6 10 4 4 4 5 5 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 3 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 36 36 41 42 42 7 8 9 8 9 9 6 10 11 10 11 11 5 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 16 18 18 3 17 17 127.4595 115.2466 117.0173 122.8838 118.8539 116.1902 107.2976 113.1524 110.4026 108.4071 108.0871 109.3355 107.3056 110.2764 108.8628 112.8528 107.6039 109.8146 120.7484 108.5697 107.1653 107.7268 107.3634 104.0469 111.8666 111.1745 111.746 107.04 107.6841 107.0673 112.0355 111.509 111.1913 107.9285 106.9587 106.9562 112.0989 111.1802 111.6954 107.0152 107.4724 107.1033 112.1021 111.0887 111.1695 107.5195 106.891 107.8464 111.7112 111.7743 111.4953 106.4817 107.9459 107.1597 123.6876 117.4498 118.8563 120.1091 119.965 119.9192 120.0018 120.2017 119.7921 120.9848 119.0918 119.9183 120.9115 120.2542 118.8342 119.1099 123.0796 117.7673 118.3306 124.6394 117.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 36 36 36 5 5 36 36 41 41 42 42 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 2 2 14 14 2 2 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 16 16 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 12 12 12 12 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 6 10 11 6 10 11 13 14 13 14 1 17 1 17 5 19 20 5 19 20 5 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 19 20 4 19 20 4 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 16 18 16 18 15 18 15 18 1 3 1 3 -178.7002 58.0178 -62.5196 7.5711 -115.7109 123.7516 4.299 -176.622 177.9315 -2.9895 167.2033 -12.9024 4.2082 -175.8975 157.8086 32.8072 -79.0167 38.2797 -86.7217 161.4544 -84.6257 150.3728 38.549 -63.497 176.8942 57.3319 59.0266 -60.5822 179.8555 177.437 57.8281 -61.7342 58.3613 -62.7333 177.9921 -60.5284 178.377 59.1024 -178.1439 60.7615 -58.5131 64.1097 -176.1521 -56.5741 -178.8121 -59.0739 60.504 -60.9958 58.7424 178.3204 -76.7203 48.6728 160.1993 44.9621 170.3552 -78.1183 166.2707 -68.3362 43.1903 -65.7172 173.9621 53.8575 174.2939 53.9733 -66.1314 54.2475 -66.0732 173.8222 -56.5608 62.6408 -177.441 59.4282 178.6298 -61.452 -177.3823 -58.1806 61.7375 179.4861 0.4281 0.4193 -178.6387 -179.1908 0.0409 -0.0658 179.1659 0.4399 -178.7392 179.4984 0.3192 -1.1473 178.7405 179.6179 -0.4943 -1.6308 -179.1832 177.5416 -0.0107 1.9896 179.6719 -177.8997 -0.2175 146.1979 -33.689 -31.3853 148.7278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 10762 LenP2D= 34523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00126 0.00225 0.00240 0.00268 0.00346 0.00548 0.00658 0.01018 0.01134 0.01457 0.01640 0.01686 0.01807 0.01889 0.01982 0.02014 0.02061 0.02102 0.02124 0.02167 0.03087 0.03778 0.04281 0.04595 0.04865 0.05091 0.05219 0.05276 0.05330 0.05352 0.05387 0.05440 0.05468 0.05528 0.05558 0.05584 0.05627 0.06008 0.06603 0.06993 0.10269 0.13257 0.14480 0.14599 0.15145 0.15387 0.15664 0.15854 0.15944 0.15977 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16024 0.16067 0.16092 0.16126 0.16152 0.16298 0.16816 0.17751 0.21135 0.22007 0.22933 0.23656 0.23923 0.24636 0.25085 0.25930 0.26344 0.27346 0.27950 0.28492 0.28766 0.28964 0.29584 0.32008 0.32570 0.32640 0.33513 0.33707 0.33907 0.34136 0.34159 0.34190 0.34216 0.34232 0.34267 0.34277 0.34313 0.34332 0.34367 0.34400 0.34493 0.34541 0.34627 0.34716 0.35153 0.35395 0.38970 0.39947 0.42592 0.43302 0.43781 0.44319 0.44752 0.45722 0.46154 0.46656 0.47627 0.50324 0.53080 0.82363 RFO step: Lambda=-7.94895486D-09. 1 2 0.00040110 0.00000013 0.00000016 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.40758 2.81914 2.63117 1.92778 2.62990 1.92104 1.92485 2.97133 2.94484 2.93338 2.93963 2.96795 2.93614 2.94898 2.10199 2.09444 2.09101 2.08981 2.09141 2.09516 2.08621 2.09092 2.08236 2.09120 2.09146 2.08374 2.08671 2.08296 2.08784 2.08320 2.08884 2.70269 2.71200 2.65962 2.06225 2.64192 2.07506 2.68092 2.07417 2.68783 2.06943 2.82828 2.27892 2.00128 2.00295 2.15446 2.04703 2.08012 1.84672 1.98633 1.95946 1.88684 1.87334 1.90560 1.86727 1.94933 1.91776 1.96371 1.85019 1.91250 2.16639 1.87555 1.85816 1.84486 1.85461 1.84137 1.94255 1.93086 1.93953 1.88339 1.88386 1.88132 1.94691 1.96229 1.91508 1.89064 1.86428 1.88087 1.96618 1.91672 1.93678 1.87577 1.88585 1.87946 1.94912 1.92007 1.94101 1.87727 1.87677 1.89749 1.92663 1.95061 1.92571 1.87798 1.89349 1.88766 2.18330 2.05440 2.04548 2.10540 2.10865 2.06913 2.12022 2.07571 2.08725 2.12778 2.04461 2.11059 2.11688 2.11344 2.05287 2.05056 2.18023 2.05236 2.09705 2.13335 2.05278 -3.11955 1.00767 -1.11852 0.03203 -2.12394 2.03306 0.01436 -3.13189 -3.13723 -0.00030 3.06704 -0.07041 -0.01366 3.13208 2.91799 0.75774 -1.20841 0.84882 -1.31143 3.00560 -1.32699 2.79595 0.82979 -1.09149 3.09792 1.00872 1.04263 -1.05115 -3.14035 3.09618 1.00240 -1.08679 1.02858 -1.09933 3.09096 -1.01748 3.13780 1.04490 -3.05020 1.10507 -0.98782 1.22105 -2.97202 -0.89607 -3.03995 -0.94983 1.12612 -0.99866 1.09145 -3.11577 -1.26961 0.90411 2.85522 0.87746 3.05117 -1.28090 2.96755 -1.14192 0.80920 -1.24481 2.95517 0.85185 2.93799 0.85478 -1.24854 0.88441 -1.19879 2.98107 -1.13306 0.95638 3.05741 0.87883 2.96827 -1.21388 3.00212 -1.19163 0.90941 -3.13848 0.00797 0.00775 -3.12899 3.14128 -0.00032 -0.00460 3.13699 -0.00203 -3.12178 3.13481 0.01506 -0.00444 3.13608 3.13716 -0.00550 -0.00692 -3.13963 3.11201 -0.02070 0.01011 -3.13970 -3.13045 0.00293 3.01466 -0.13117 -0.11804 3.01932 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00023 0.00022 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00010 -0.00007 -0.00010 -0.00014 -0.00011 -0.00015 -0.00009 -0.00006 -0.00010 0.00012 0.00011 0.00011 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00003 0.00004 0.00008 0.00008 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00003 0.00004 -0.00002 -0.00003 -0.00006 -0.00006 0.00004 0.00005 -0.00003 -0.00003 0.00014 0.00009 0.00014 0.00009 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00007 0.00004 -0.00001 -0.00005 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00010 -0.00007 -0.00005 0.00004 -0.00002 0.00000 -0.00006 -0.00004 0.00007 0.00001 -0.00004 -0.00002 0.00003 -0.00003 0.00004 0.00000 0.00008 0.00007 -0.00005 -0.00008 -0.00002 -0.00005 -0.00003 -0.00001 0.00003 0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00007 -0.00002 0.00005 -0.00002 -0.00010 0.00002 0.00008 -0.00032 -0.00034 -0.00035 0.00055 0.00053 0.00052 0.00066 0.00057 -0.00021 -0.00030 -0.00008 -0.00018 0.00025 0.00015 -0.00023 -0.00023 -0.00027 -0.00017 -0.00017 -0.00021 -0.00025 -0.00025 -0.00029 -0.00042 -0.00041 -0.00042 -0.00045 -0.00044 -0.00046 -0.00043 -0.00041 -0.00043 0.00025 0.00025 0.00025 0.00025 0.00024 0.00025 0.00029 0.00029 0.00029 -0.00054 -0.00050 -0.00051 -0.00051 -0.00047 -0.00048 -0.00056 -0.00053 -0.00053 -0.00016 -0.00010 -0.00019 -0.00019 -0.00013 -0.00021 -0.00013 -0.00008 -0.00016 0.00054 0.00054 0.00050 0.00054 0.00053 0.00049 0.00052 0.00052 0.00048 0.00012 0.00005 0.00012 0.00012 0.00005 0.00011 0.00016 0.00009 0.00015 -0.00010 -0.00010 -0.00001 -0.00001 0.00008 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00007 0.00002 0.00008 0.00001 -0.00009 0.00000 -0.00010 -0.00001 0.00008 -0.00007 0.00002 0.00064 0.00073 0.00054 0.00063 2.40761 2.81914 2.63118 1.92778 2.62992 1.92104 1.92487 2.97126 2.94487 2.93337 2.93958 2.96799 2.93607 2.94898 2.10199 2.09446 2.09101 2.08981 2.09140 2.09516 2.08623 2.09092 2.08235 2.09121 2.09146 2.08375 2.08672 2.08297 2.08785 2.08320 2.08883 2.70268 2.71201 2.65962 2.06226 2.64190 2.07507 2.68092 2.07417 2.68788 2.06944 2.82824 2.27890 2.00130 2.00294 2.15457 2.04696 2.08007 1.84677 1.98631 1.95947 1.88678 1.87330 1.90567 1.86728 1.94929 1.91774 1.96374 1.85016 1.91254 2.16640 1.87563 1.85824 1.84480 1.85453 1.84134 1.94250 1.93083 1.93952 1.88342 1.88389 1.88135 1.94690 1.96235 1.91509 1.89061 1.86428 1.88083 1.96620 1.91676 1.93673 1.87577 1.88584 1.87946 1.94910 1.92009 1.94106 1.87727 1.87672 1.89749 1.92661 1.95059 1.92574 1.87795 1.89349 1.88770 2.18330 2.05439 2.04548 2.10539 2.10865 2.06913 2.12022 2.07570 2.08726 2.12779 2.04458 2.11060 2.11689 2.11350 2.05280 2.05054 2.18027 2.05234 2.09695 2.13337 2.05286 -3.11987 1.00733 -1.11887 0.03258 -2.12340 2.03358 0.01502 -3.13132 -3.13744 -0.00059 3.06695 -0.07059 -0.01341 3.13223 2.91776 0.75752 -1.20868 0.84864 -1.31160 3.00539 -1.32724 2.79570 0.82950 -1.09191 3.09751 1.00830 1.04217 -1.05159 -3.14080 3.09575 1.00199 -1.08722 1.02883 -1.09908 3.09121 -1.01724 3.13804 1.04514 -3.04991 1.10536 -0.98753 1.22051 -2.97252 -0.89657 -3.04046 -0.95030 1.12564 -0.99923 1.09093 -3.11631 -1.26977 0.90400 2.85504 0.87727 3.05104 -1.28111 2.96742 -1.14199 0.80904 -1.24427 2.95571 0.85235 2.93852 0.85531 -1.24805 0.88493 -1.19828 2.98155 -1.13294 0.95643 3.05753 0.87895 2.96832 -1.21377 3.00228 -1.19154 0.90956 -3.13858 0.00787 0.00774 -3.12900 3.14136 -0.00025 -0.00460 3.13697 -0.00202 -3.12177 3.13482 0.01508 -0.00443 3.13615 3.13718 -0.00542 -0.00692 -3.13973 3.11201 -0.02080 0.01010 -3.13962 -3.13052 0.00295 3.01530 -0.13043 -0.11750 3.01995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002321 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059929e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 12 36 18 41 42 6 7 8 9 6 10 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 13 14 15 37 16 38 17 39 17 40 18 1.274 1.4918 1.3924 1.0201 1.3917 1.0166 1.0186 1.5724 1.5583 1.5523 1.5556 1.5706 1.5537 1.5605 1.1123 1.1083 1.1065 1.1059 1.1067 1.1087 1.104 1.1065 1.1019 1.1066 1.1068 1.1027 1.1042 1.1023 1.1048 1.1024 1.1054 1.4302 1.4351 1.4074 1.0913 1.398 1.0981 1.4187 1.0976 1.4223 1.0951 1.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 18 18 41 6 6 6 7 7 8 2 2 2 6 6 10 4 4 4 5 5 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 3 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 36 36 41 42 42 7 8 9 8 9 9 6 10 11 10 11 11 5 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 16 18 18 3 17 17 130.5724 114.6651 114.7604 123.4416 117.286 119.1821 105.8093 113.8082 112.2689 108.1077 107.3347 109.1829 106.9866 111.6882 109.8795 112.5124 106.008 109.578 124.1253 107.4612 106.4649 105.7026 106.2615 105.5026 111.3001 110.63 111.1268 107.91 107.9373 107.7915 111.5496 112.4309 109.726 108.3257 106.8155 107.766 112.654 109.8202 110.9692 107.4739 108.0513 107.6851 111.6761 110.012 111.2119 107.5595 107.5309 108.7182 110.3878 111.7616 110.335 107.6005 108.4892 108.1548 125.094 117.7084 117.1971 120.6305 120.8166 118.5524 121.4799 118.9293 119.5909 121.9126 117.1475 120.9279 121.2883 121.0911 117.6206 117.4885 124.9178 117.5918 120.1519 122.2319 117.6158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 36 36 36 5 5 36 36 41 41 42 42 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 2 2 14 14 2 2 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 16 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 12 12 12 12 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 6 10 11 6 10 11 13 14 13 14 1 17 1 17 5 19 20 5 19 20 5 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 19 20 4 19 20 4 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 16 18 16 18 15 18 15 18 1 3 1 -178.7371 57.7351 -64.0867 1.8352 -121.6926 116.4856 0.8229 -179.4442 -179.7498 -0.0169 175.7283 -4.0342 -0.7826 179.4548 167.1885 43.4156 -69.2369 48.6336 -75.1393 172.2082 -76.0311 160.196 47.5435 -62.5377 177.4975 57.7956 59.7382 -60.2266 -179.9285 177.398 57.4333 -62.2687 58.9332 -62.987 177.0989 -58.2974 179.7824 59.8683 -174.7638 63.3161 -56.598 69.9609 -170.2843 -51.3408 -174.1763 -54.4215 64.522 -57.2191 62.5358 -178.5207 -72.7433 51.8014 163.5923 50.2745 174.8192 -73.3899 170.0283 -65.427 46.3639 -71.3225 169.3187 48.8072 168.3342 48.9755 -71.536 50.6729 -68.6858 170.8027 -64.9196 54.7965 175.1768 50.3535 170.0696 -69.5502 172.0088 -68.2751 52.1051 -179.8219 0.4564 0.444 -179.2777 179.9822 -0.0181 -0.2635 179.7362 -0.1163 -178.8648 179.6115 0.863 -0.2542 179.6844 179.7461 -0.3153 -0.3965 -179.8877 178.3053 -1.1859 0.5792 -179.8915 -179.3614 0.1678 172.7274 -7.5153 -6.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:7,8,9,10,11,15,16,13,14,6,17,12,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.1/rA:42O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s4;s5;s5;s2;s12;s12;s13;s14;s15s16;s1s3s17;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420475 0.000000 2.256903 6.498044 0.000000 9.569901 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2.855547 4.287433 4.345292 5.609840 5.648355 6.661480 6.709810 8.113820 3.792658 2.655726 5.317651 5.371382 4.717090 4.857719 3.763497 4.897910 2.423791 4.016663 2.935993 1.780425 0.000000 7.942847 2.714885 7.553511 3.100137 2.206440 2.956185 4.652896 3.156663 2.991231 1.102253 3.511205 3.351289 3.643489 4.451507 4.843067 5.472264 5.666693 7.051084 3.887868 3.469044 5.175954 5.191306 5.092586 3.881182 2.398919 3.893536 2.189862 3.829173 3.554467 1.778496 1.793184 0.000000 8.214976 2.797280 8.043454 4.207636 2.203907 2.648392 4.839566 4.942606 5.123998 3.507097 1.104836 3.587658 3.980235 4.661196 5.218165 5.746862 6.017576 7.420071 2.399300 2.714869 4.703669 5.924283 4.796739 4.831787 4.996180 6.005297 5.259447 6.147454 5.065011 3.793847 3.809813 4.371885 0.000000 7.321204 2.737429 6.735947 4.926927 2.219480 3.484759 5.959874 5.444776 5.543671 2.877705 1.102380 2.975351 2.725782 4.284376 3.911905 5.112284 4.993536 6.341760 3.668114 3.631293 5.997171 6.964897 6.022642 5.501224 5.127586 6.524035 5.314567 6.622465 5.563849 2.631898 3.353667 3.832267 1.781142 0.000000 9.003570 3.457228 8.432892 4.254386 2.203629 2.813149 5.114742 5.239468 4.617253 2.726008 1.105368 4.244794 4.253415 5.583270 5.552150 6.615814 6.636983 8.034993 3.216799 2.417980 5.359681 6.123256 4.898874 5.501114 5.148692 6.223611 4.566739 5.715079 4.326420 2.931674 2.596111 3.787515 1.793622 1.787857 0.000000 6.747058 1.020138 7.178458 2.991352 2.129886 2.445245 3.949510 2.576682 4.245980 3.249451 3.196914 2.041845 3.372684 2.510615 4.506701 3.906351 4.755035 6.205905 2.286614 3.506303 3.699078 4.713978 4.641181 2.164184 2.451439 3.631594 4.263318 4.971001 4.885270 3.803484 4.097944 3.248300 3.229091 3.603822 4.125495 0.000000 5.848427 2.797074 4.997282 5.545263 2.928025 4.496665 6.882432 5.571751 5.996779 2.825533 2.904177 2.198987 1.091296 3.449234 2.154050 3.910782 3.443051 4.737291 4.878207 4.948101 6.988507 7.724170 7.202931 5.704890 4.868228 6.574679 5.429201 6.979622 6.299489 2.040113 3.677252 3.365352 3.693446 2.129011 3.549517 3.793390 0.000000 4.879239 2.627782 5.879585 5.083864 4.112620 4.710876 5.945624 4.174834 6.273403 4.947132 4.915532 2.188598 3.442547 1.098077 3.902040 2.162506 3.447780 4.659467 4.432307 5.758624 5.514555 6.542622 6.758766 3.510739 3.807477 4.978721 6.136050 6.855658 7.039908 5.136437 5.972201 4.768268 4.890329 4.887454 5.972486 2.266447 4.365363 0.000000 4.113190 4.643600 2.682265 7.705726 5.234961 6.768470 9.043286 7.410002 8.210923 5.111079 5.181014 3.438769 2.143649 3.900856 1.097602 3.437948 2.194998 2.853918 7.008447 7.327077 9.030913 9.830848 9.479445 7.390779 6.581675 8.344218 7.558338 9.109782 8.629465 4.243931 5.998587 5.380371 5.763968 4.246385 5.872207 5.466545 2.429934 4.998908 0.000000 2.467336 4.595030 4.025919 7.444859 6.025947 6.971697 8.423001 6.492277 8.472976 6.564803 6.563899 3.468877 3.914891 2.175999 3.413062 1.095096 2.160217 2.647318 6.769398 7.953250 8.019136 9.004372 9.215084 5.937408 5.899820 7.221457 8.131866 9.075651 9.240456 6.367405 7.662093 6.391670 6.639983 6.141988 7.624130 4.605392 5.005423 2.505849 4.337013 0.000000 3.242637 6.410963 1.016571 9.496006 7.178927 8.676587 10.838663 8.994683 10.005868 7.009641 7.204269 5.081885 4.012247 5.072391 2.655703 4.089465 2.689512 2.128259 8.873011 9.308066 10.776117 11.561564 11.362588 8.909963 8.103931 9.844733 9.300023 10.828127 10.512920 6.147442 7.921008 7.115804 7.723758 6.269471 7.918269 7.107120 4.454388 6.107451 2.047156 4.591302 0.000000 2.506323 7.588671 1.018587 10.729087 8.551562 9.974889 12.004007 10.064694 11.356632 8.517891 8.626317 6.202004 5.381566 5.814777 3.975631 4.555708 3.390248 2.067365 10.055958 10.695771 11.834001 12.690127 12.608610 9.848510 9.201130 10.864996 10.692047 12.121086 11.943423 7.738181 9.488599 8.541012 9.019532 7.721810 9.430394 8.136453 6.004848 6.715228 3.652402 4.652175 1.755191 0.000000 1.0406829 0.1588530 0.1490636 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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 10705 LenP2D= 34202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.211824530471 -769.269851323360 -0.058026792889 -769.546158282084 -0.276306958724 -766.666087492831 2.880070789253 -769.341110625197 -2.675023132367 -769.680092811080 -0.338982185883 -769.692944148697 -0.012851337617 -769.694431553096 -0.001487404399 -769.695228170740 -0.000796617644 -769.695247621045 -0.000019450305 -769.695557665827 -0.000310044782 -769.695557269720 0.000000396107 -769.695558395618 -0.000001125898 -769.695558763627 -0.000000368009 -769.695558863333 -0.000000099706 -769.695558867010 -0.000000003677 -769.695558867218 -0.000000000207 -769.695558867210 0.000000000008 -769.695558867253 -0.000000000044 -769.695558867 19 7.664812156888e+02 -4.457629732151e+03 1.587706573244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20427965e+00 6.80045012e-01 -1.12034311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 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 1 1 1 1 1 -0.032344747 -0.024758481 0.058002731 0.006186525 -0.001329239 -0.005136892 0.007768944 -0.001868673 0.000127662 0.004383211 -0.000944450 0.002060435 -0.005991717 -0.004894221 0.007254762 0.002654133 -0.006006714 -0.001846591 0.000579087 0.002194109 -0.000869981 -0.002422168 0.005477841 -0.001297926 -0.000223366 0.003735956 -0.001093641 -0.000242673 0.008712346 -0.004106943 -0.003798689 -0.003885768 -0.003200277 0.012073445 -0.001209983 0.007105855 0.007514826 -0.001300895 -0.004654857 0.002247206 -0.001142085 -0.004914738 -0.006905988 0.004421377 -0.006229438 -0.007103838 0.000372049 0.008854457 -0.007171653 0.000874269 0.001758801 0.012659058 0.023380993 -0.050060747 -0.003336181 0.000270299 0.001008179 -0.000978273 0.001455384 -0.000101629 -0.004803465 -0.004279671 0.005626564 0.003765865 0.006303119 0.001944497 0.003923248 -0.005641034 -0.004708062 -0.002962176 -0.002905146 0.007022055 -0.001137284 0.000905995 0.003488152 0.005819942 0.003762009 0.002607635 -0.002907710 0.002699872 -0.003463610 0.003725287 0.005036822 0.004272563 0.004386583 -0.006069814 -0.003275327 -0.002009262 0.000041255 -0.001501408 0.003788877 -0.001632699 -0.004736453 -0.001245105 -0.000351352 -0.003120039 0.001799065 -0.003550124 0.005062998 0.000079083 -0.001671115 -0.000909916 0.005948947 0.000750044 -0.005284532 -0.002639174 -0.000665117 -0.001471251 -0.003962027 0.000770691 -0.000387714 0.005332744 -0.000087442 0.005795191 -0.001789323 -0.000524581 -0.002758407 -0.001271875 -0.000034388 -0.000281087 0.011028621 0.006529487 -0.010500080 -0.010418002 -0.002940923 0.003919012 0.058002731 0.009136077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.710775642254 -769.710788288297 -0.000012646044 -769.710788303679 -0.000000015382 -769.710788315798 -0.000000012119 -769.710788331955 -0.000000016157 -769.710788333276 -0.000000001321 -769.710788333310 -0.000000000034 -769.710788333298 0.000000000012 -769.710788333 8 7.656489316132e+02 -4.420724024747e+03 1.569758523581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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0.81942 0.91163 0.07549 0.27495 0.13221 1.17431 0.81410 0.74262 0.56337 0.92442 0.81151 0.89999 0.13969 0.27412 0.11229 1.17439 0.81396 0.74873 0.57452 0.92252 0.75913 0.92512 0.11779 0.25045 0.07848 1.17441 0.81400 0.75515 0.56342 0.92289 0.73220 0.94904 0.07455 0.21789 0.16143 1.17430 0.81402 0.74926 0.44061 0.88664 0.82567 0.91373 -0.05622 0.23358 -0.29478 1.17457 0.81403 0.79211 0.23206 0.90613 0.73347 0.83679 0.14085 0.17469 0.05652 0.51283 0.28119 0.51346 0.27846 0.51169 0.27884 0.51096 0.27413 0.51119 0.27493 0.51304 0.29442 0.51178 0.25269 0.51049 0.27261 0.51525 0.25080 0.51100 0.27923 0.51139 0.28161 0.51415 0.26825 0.51146 0.27129 0.51228 0.26490 0.51080 0.26532 0.51308 0.25163 0.51082 0.27728 0.50111 0.19757 0.51972 0.26420 0.51566 0.27100 0.51975 0.28841 0.50951 0.21664 0.49614 0.19375 0.48905 0.18083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H H H H H -0.294027 -0.474568 -0.643772 0.303550 0.348124 -0.518949 -0.716808 -0.740869 -0.722303 -0.727750 -0.728981 0.501191 -0.363745 -0.456419 -0.365102 -0.364968 0.313195 0.138778 0.205983 0.208081 0.209472 0.214917 0.213879 0.192537 0.235527 0.216905 0.233942 0.209778 0.207000 0.217597 0.217252 0.222819 0.223880 0.235289 0.211897 0.301325 0.216077 0.213343 0.191837 0.273851 0.310104 0.330129 0.00000 2.13026916e+00 -8.50661527e-02 -1.50813011e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4146 -0.2162 -3.8333 6.6377 -117.2481 -114.7509 -107.5548 -1.7248 23.4678 -1.2573 -4.0635 -1.5663 5.6298 -1.7248 23.4678 -1.2573 8.2966 -20.6341 -23.1363 -4.4435 5.3327 -137.0016 -0.4121 -9.7054 -4.0684 15.2558 -8060.8110 -608.3777 -1047.2366 -28.1565 859.5837 51.9226 -87.9874 183.2876 -90.2489 -1480.3268 -1618.9760 -288.9177 -71.4180 48.1613 11.0121 0 -769.7107883 7.743E-9 9.355E-6 -3.0211347,-1.1645186,4.1856533,-1.282365,17.4477723,-0.9348089 C01 [X(C15H24N2O1)] 2.1302692 -0.0850662 -1.5081301 @ -0.000014590 -0.000006867 0.000010501 -0.000004833 -0.000020038 -0.000002800 0.000005267 -0.000010907 -0.000000063 -0.000009847 -0.000000746 -0.000019654 -0.000003690 0.000016493 -0.000020721 0.000016501 0.000020713 0.000015107 0.000011207 -0.000008739 0.000005311 0.000008203 -0.000018085 0.000006560 0.000000078 -0.000005483 0.000017820 -0.000002418 -0.000002653 0.000022192 0.000006871 0.000010311 -0.000015128 0.000000273 0.000008981 -0.000008764 0.000001425 0.000000800 -0.000000123 -0.000011023 -0.000002234 0.000002275 0.000001996 0.000009116 0.000006901 0.000024987 -0.000015232 0.000014169 -0.000021891 -0.000006055 -0.000013852 0.000032946 0.000000963 -0.000004048 -0.000002902 -0.000006729 -0.000011092 -0.000004208 -0.000000876 -0.000011482 -0.000002499 -0.000007708 -0.000005824 -0.000001293 -0.000004317 -0.000000128 -0.000002121 -0.000003045 -0.000007498 -0.000000233 -0.000010294 0.000003293 -0.000007261 -0.000002611 0.000007865 -0.000001000 -0.000007202 0.000008152 -0.000001364 0.000005593 0.000008339 0.000000969 0.000003947 0.000007899 -0.000000006 0.000005725 0.000004044 -0.000005432 0.000011946 0.000001861 0.000002574 0.000011408 -0.000001355 -0.000000011 0.000010687 0.000005896 -0.000000299 0.000001205 -0.000011407 -0.000001442 0.000010083 -0.000006585 0.000000088 0.000009858 -0.000007010 -0.000000639 -0.000004352 -0.000002026 0.000002650 0.000009550 -0.000004100 0.000001405 -0.000011896 0.000000603 0.000001072 0.000004141 -0.000001109 -0.000005211 -0.000011622 -0.000000268 -0.000007107 0.000012223 0.000001117 -0.000007191 0.000003946 0.000005133 224.17329999999987 AuxInfo=1/0/N:7,8,9,10,11,15,16,13,14,6,17,12,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.1/rA:42O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s4;s5;s5;s2;s12;s12;s13;s14;s15s16;s1s3s17;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242465 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:7,8,9,10,11,15,16,13,14,6,17,12,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.1/rA:42O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s4;s5;s5;s2;s12;s12;s13;s14;s15s16;s1s3s17;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7194.inp" -scrdir="/scratch/" chk=000242465-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 000242465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 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 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000082 0.115067 0.026771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.6057744760 228 528 228 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:7,8,9,10,11,15,16,13,14,6,17,12,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.1/rA:42O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s4;s5;s5;s2;s12;s12;s13;s14;s15s16;s1s3s17;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477896 0.000000 2.311091 6.597337 0.000000 9.555580 3.312318 9.740140 0.000000 7.739046 1.491825 7.536360 2.776654 0.000000 8.938035 2.461960 8.968483 1.572360 1.570569 0.000000 10.661591 4.476412 11.024769 1.558341 4.002903 2.497164 0.000000 8.696614 3.139295 9.119911 1.552281 3.279272 2.617715 2.518265 0.000000 10.427326 4.318164 10.363952 1.555584 3.481185 2.597298 2.508551 2.533040 0.000000 8.031524 2.520483 7.508491 3.264054 1.553738 2.597972 4.720703 3.691512 3.282795 0.000000 8.023424 2.498815 7.626212 4.012731 1.560533 2.500749 4.944671 4.735169 4.673338 2.544470 0.000000 5.136569 1.392357 5.216548 4.636591 2.620342 3.835278 5.834075 4.224710 5.531143 3.225402 3.238716 0.000000 4.897118 2.504769 4.364385 5.608773 3.185161 4.671609 6.909970 5.367297 6.251264 3.343798 3.401621 1.430201 0.000000 4.241340 2.420014 4.924879 5.380010 3.867598 4.809021 6.425980 4.623736 6.422354 4.534795 4.528635 1.435127 2.445667 0.000000 3.732468 3.770028 2.958809 6.927568 4.588626 6.052725 8.223399 6.522960 7.566444 4.657100 4.719789 2.465236 1.407409 2.803983 0.000000 2.844167 3.713645 3.746791 6.740927 5.080212 6.154396 7.818782 5.927912 7.703727 5.567092 5.578238 2.471753 2.819996 1.398043 2.428678 0.000000 2.428402 4.276303 2.471389 7.449783 5.408429 6.718115 8.656494 6.795615 8.240943 5.649721 5.692352 2.886167 2.470717 2.458252 1.418684 1.422339 0.000000 1.274038 5.769056 1.391681 8.919173 6.896877 8.214372 10.119604 8.192413 9.688180 7.068244 7.115318 4.380958 3.870685 3.798820 2.585227 2.496998 1.496660 0.000000 8.832649 2.572358 9.070332 2.181556 2.156288 1.112327 2.548486 2.963887 3.507222 3.514532 2.712899 3.905909 4.900039 4.676845 6.218148 6.040231 6.737320 8.213034 0.000000 9.817362 3.383414 9.681247 2.165312 2.161010 1.108332 2.754793 3.528949 2.695714 2.906697 2.553705 4.691576 5.323342 5.781503 6.727658 7.088397 7.531499 9.023717 1.767682 0.000000 10.329173 4.390931 10.876828 2.214844 4.192206 2.760211 1.106514 2.770118 3.493005 5.192317 5.022037 5.697444 6.889173 6.115036 8.145752 7.501692 8.448452 9.883540 2.348499 3.190993 0.000000 11.288552 5.300185 11.725137 2.205849 4.911777 3.483614 1.105880 2.763775 2.727057 5.440741 5.972374 6.607571 7.713970 7.097053 8.991383 8.466783 9.359061 10.795071 3.612716 3.744369 1.788843 0.000000 11.383888 5.024046 11.612601 2.212806 4.275971 2.716794 1.106724 3.498695 2.775616 4.972213 4.941906 6.414847 7.369568 7.151273 8.733491 8.545611 9.289264 10.774018 2.794716 2.516197 1.789834 1.787664 0.000000 8.268039 3.014246 8.928662 2.214298 3.518409 2.886503 2.761225 1.108712 3.513351 4.282858 4.834829 4.026570 5.337445 4.163854 6.418086 5.485272 6.515667 7.884505 2.813778 3.901546 2.550349 3.102215 3.789828 0.000000 7.965587 2.761993 8.260804 2.221733 3.045634 2.929201 3.507008 1.103972 2.833180 3.138713 4.594964 3.618309 4.639611 4.066519 5.728118 5.276804 6.030240 7.400903 3.449062 3.868518 3.799522 3.789622 4.387296 1.793791 0.000000 9.446024 4.222151 9.946199 2.189353 4.334073 3.564125 2.745595 1.106467 2.738055 4.566229 5.795047 5.231609 6.359937 5.508705 7.458776 6.750233 7.661279 9.004441 3.912230 4.341324 3.103311 2.527437 3.768249 1.778564 1.785627 0.000000 9.928614 4.144977 9.709448 2.225885 3.334685 2.961824 3.497359 2.787391 1.101934 2.679174 4.606447 5.180753 5.729613 6.135732 6.985627 7.317518 7.721233 9.127746 3.994236 3.152303 4.384261 3.732435 3.821388 3.839626 2.639563 3.063595 0.000000 11.100072 5.182240 11.146802 2.193583 4.509698 3.545602 2.689084 2.789837 1.106616 4.292463 5.751936 6.365486 7.161602 7.115098 8.430119 8.387236 9.009230 10.427376 4.318022 3.682705 3.714124 2.436083 3.049620 3.784125 3.214142 2.534470 1.780778 0.000000 11.131765 4.854235 10.936139 2.208387 3.746124 2.792190 2.791980 3.508094 1.106751 3.551475 4.629760 6.104926 6.704068 7.125247 8.066407 8.412972 8.862641 10.328516 3.700328 2.427654 3.820475 3.123954 2.601246 4.383023 3.843002 3.770952 1.787449 1.787070 0.000000 7.527927 2.893724 6.738851 4.344668 2.212598 3.554263 5.794335 4.641218 4.354754 1.102666 2.733520 3.137488 2.777359 4.502246 3.968800 5.312440 5.124421 6.463812 4.348603 3.819266 6.202383 6.533378 6.029086 5.145631 3.954504 5.526720 3.655038 5.340994 4.578002 0.000000 9.106808 3.462640 8.483095 3.350205 2.192653 2.760679 4.679418 4.137553 2.981030 1.104239 2.855547 4.287433 4.345292 5.609840 5.648355 6.661480 6.709811 8.113820 3.792658 2.655726 5.317651 5.371382 4.717090 4.857720 3.763497 4.897911 2.423791 4.016662 2.935993 1.780425 0.000000 7.942846 2.714885 7.553511 3.100137 2.206440 2.956185 4.652896 3.156663 2.991231 1.102253 3.511205 3.351289 3.643489 4.451507 4.843067 5.472263 5.666693 7.051084 3.887868 3.469044 5.175955 5.191306 5.092587 3.881182 2.398919 3.893536 2.189862 3.829173 3.554467 1.778497 1.793184 0.000000 8.214975 2.797280 8.043455 4.207636 2.203907 2.648392 4.839565 4.942606 5.123998 3.507098 1.104836 3.587658 3.980235 4.661196 5.218165 5.746861 6.017576 7.420071 2.399300 2.714869 4.703669 5.924283 4.796740 4.831787 4.996180 6.005298 5.259447 6.147454 5.065011 3.793847 3.809812 4.371885 0.000000 7.321203 2.737429 6.735948 4.926927 2.219481 3.484759 5.959874 5.444776 5.543671 2.877705 1.102380 2.975351 2.725782 4.284376 3.911905 5.112283 4.993536 6.341760 3.668113 3.631293 5.997171 6.964897 6.022642 5.501224 5.127586 6.524035 5.314567 6.622465 5.563849 2.631898 3.353667 3.832267 1.781142 0.000000 9.003570 3.457228 8.432892 4.254386 2.203630 2.813149 5.114742 5.239468 4.617253 2.726008 1.105368 4.244794 4.253414 5.583270 5.552150 6.615813 6.636983 8.034993 3.216799 2.417980 5.359681 6.123257 4.898875 5.501115 5.148692 6.223612 4.566739 5.715079 4.326420 2.931673 2.596111 3.787515 1.793623 1.787857 0.000000 6.747058 1.020138 7.178458 2.991352 2.129885 2.445245 3.949510 2.576681 4.245979 3.249450 3.196913 2.041845 3.372683 2.510616 4.506701 3.906351 4.755035 6.205905 2.286613 3.506303 3.699079 4.713978 4.641181 2.164184 2.451439 3.631594 4.263318 4.971000 4.885270 3.803484 4.097943 3.248300 3.229090 3.603821 4.125495 0.000000 5.848426 2.797074 4.997282 5.545264 2.928026 4.496666 6.882432 5.571751 5.996779 2.825533 2.904177 2.198987 1.091296 3.449234 2.154050 3.910782 3.443052 4.737290 4.878208 4.948101 6.988507 7.724171 7.202932 5.704891 4.868228 6.574680 5.429202 6.979622 6.299489 2.040114 3.677252 3.365353 3.693446 2.129011 3.549517 3.793390 0.000000 4.879239 2.627782 5.879586 5.083864 4.112620 4.710875 5.945624 4.174833 6.273402 4.947132 4.915531 2.188598 3.442548 1.098076 3.902041 2.162506 3.447781 4.659467 4.432307 5.758624 5.514555 6.542622 6.758766 3.510738 3.807476 4.978721 6.136049 6.855658 7.039908 5.136438 5.972201 4.768268 4.890329 4.887454 5.972486 2.266448 4.365363 0.000000 4.113190 4.643600 2.682266 7.705726 5.234961 6.768469 9.043286 7.410001 8.210922 5.111079 5.181013 3.438769 2.143649 3.900856 1.097601 3.437948 2.194999 2.853918 7.008446 7.327077 9.030913 9.830848 9.479445 7.390779 6.581676 8.344218 7.558338 9.109781 8.629465 4.243931 5.998587 5.380370 5.763967 4.246384 5.872206 5.466545 2.429933 4.998908 0.000000 2.467336 4.595030 4.025919 7.444860 6.025947 6.971698 8.423001 6.492276 8.472977 6.564803 6.563899 3.468877 3.914892 2.175999 3.413062 1.095096 2.160216 2.647318 6.769398 7.953251 8.019137 9.004373 9.215085 5.937408 5.899820 7.221458 8.131866 9.075651 9.240456 6.367406 7.662094 6.391670 6.639983 6.141988 7.624131 4.605392 5.005424 2.505849 4.337013 0.000000 3.242637 6.410964 1.016572 9.496006 7.178927 8.676587 10.838662 8.994683 10.005868 7.009641 7.204268 5.081885 4.012247 5.072392 2.655703 4.089465 2.689512 2.128259 8.873011 9.308066 10.776117 11.561564 11.362589 8.909963 8.103931 9.844733 9.300023 10.828126 10.512920 6.147442 7.921008 7.115803 7.723757 6.269471 7.918269 7.107120 4.454387 6.107451 2.047157 4.591302 0.000000 2.506323 7.588672 1.018587 10.729087 8.551562 9.974889 12.004007 10.064693 11.356632 8.517891 8.626317 6.202004 5.381566 5.814777 3.975631 4.555708 3.390248 2.067365 10.055958 10.695772 11.834002 12.690127 12.608610 9.848510 9.201131 10.864996 10.692048 12.121086 11.943423 7.738182 9.488599 8.541012 9.019532 7.721810 9.430394 8.136453 6.004848 6.715228 3.652402 4.652175 1.755192 0.000000 C15H24N2O 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 0 224.17329999999987 AuxInfo=1/0/N:7,8,9,10,11,15,16,13,14,6,17,12,18,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,18.1/rA:42O1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s4;s5;s5;s2;s12;s12;s13;s14;s15s16;s1s3s17;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0406830 0.1588530 0.1490636 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= 12246 NPrTT= 61176 LenC2= 10705 LenP2D= 34202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.238453722490 -769.227693773179 0.010759949311 -769.508415521686 -0.280721748507 -766.809504055166 2.698911466520 -769.381662479212 -2.572158424046 -769.672558567458 -0.290896088246 -769.706417525868 -0.033858958410 -769.709307899635 -0.002890373768 -769.710734572449 -0.001426672814 -769.710782537833 -0.000047965384 -769.710784137804 -0.000001599972 -769.710746447433 0.000037690371 -769.710747014532 -0.000000567099 -769.710746761744 0.000000252788 -769.710747136706 -0.000000374962 -769.710747156878 -0.000000020173 -769.710747157328 -0.000000000449 -769.710747157506 -0.000000000178 -769.710747157566 -0.000000000060 -769.710747158 19 7.656491605598e+02 -4.420724593909e+03 1.569758911715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791290. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.92D+02 1.97D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.77D+02 2.07D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.29D-01 5.21D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.59D-04 9.76D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.57D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.67D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.16D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 570 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.713 5.982 172.619 -10.239 10.465 122.684 471.890 25.869 340.880 -25.219 37.248 201.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3354.800S 2018-01-17T09:19:04.000+01:00 -18.71115 -14.01249 -14.00522 -9.98771 -9.96092 -9.95167 -9.92543 -9.90989 -9.90519 -9.90017 -9.89995 -9.89804 -9.89728 -9.89112 -9.89109 -9.89019 -9.88923 -9.88698 -0.92297 -0.85956 -0.80890 -0.77097 -0.75053 -0.71900 -0.67391 -0.66438 -0.63472 -0.62382 -0.62006 -0.61710 -0.57603 -0.55533 -0.52838 -0.50811 -0.49121 -0.48833 -0.47073 -0.44351 -0.43185 -0.41616 -0.40939 -0.40071 -0.39299 -0.38402 -0.37745 -0.37597 -0.36671 -0.36058 -0.35481 -0.35137 -0.34546 -0.34330 -0.33433 -0.32701 -0.32473 -0.32290 -0.31914 -0.31580 -0.30315 -0.29199 -0.28844 -0.28380 -0.27217 -0.25452 -0.22444 -0.20995 -0.18584 -0.16912 -0.04971 -0.03219 0.03399 0.04057 0.05632 0.06906 0.08427 0.09141 0.09730 0.10143 0.10498 0.11097 0.11361 0.11631 0.12154 0.12559 0.13419 0.13961 0.14128 0.14194 0.14841 0.15129 0.16017 0.16839 0.17159 0.17769 0.18076 0.18539 0.18939 0.19488 0.20321 0.20776 0.21259 0.21747 0.22598 0.22777 0.22994 0.23500 0.24229 0.25922 0.26597 0.26625 0.27398 0.28267 0.28690 0.28959 0.29502 0.30408 0.30959 0.31979 0.32403 0.32547 0.34306 0.34871 0.35292 0.35521 0.36124 0.37036 0.37208 0.37918 0.38942 0.39503 0.39842 0.40253 0.40775 0.41039 0.41665 0.42630 0.43325 0.43451 0.44508 0.44716 0.46352 0.47034 0.47211 0.48642 0.48986 0.49860 0.51356 0.52264 0.53209 0.53859 0.54894 0.55554 0.56244 0.60656 0.62575 0.62786 0.65194 0.67044 0.69345 0.70724 0.73039 0.74293 0.77336 0.79687 0.81096 0.82776 0.84068 0.86727 0.88389 0.90070 0.91339 0.92507 0.94375 0.95111 0.95834 0.96237 0.98055 0.99200 1.00349 1.01660 1.03772 1.04093 1.05339 1.06217 1.06581 1.08109 1.09086 1.12011 1.12906 1.13887 1.14358 1.15541 1.17404 1.17608 1.18762 1.21102 1.23455 1.23533 1.26200 1.26750 1.29768 1.30711 1.33270 1.33995 1.37450 1.41189 1.48240 1.50950 1.58085 1.71327 22.28293 22.48283 22.51449 22.56974 22.58021 22.59413 22.62327 22.63526 22.63953 22.64705 22.66584 22.68324 22.69080 22.74327 22.79619 31.47044 31.56941 41.58141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N 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 H H H H H -0.294024 -0.474464 -0.643754 0.303817 0.347752 -0.518781 -0.716909 -0.740895 -0.722331 -0.727738 -0.728872 0.501146 -0.363802 -0.456318 -0.365099 -0.364976 0.313117 0.138831 0.205909 0.208011 0.209492 0.214920 0.213885 0.192513 0.235508 0.216870 0.233912 0.209767 0.206990 0.217660 0.217281 0.222846 0.223870 0.235297 0.211893 0.301275 0.216129 0.213342 0.191850 0.273860 0.310097 0.330124 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 O N N C C C C C C C C C C C C C C C -0.294024 -0.173189 -0.003533 0.303817 0.347752 -0.104862 -0.078611 -0.096005 -0.071662 -0.069950 -0.057813 0.501146 -0.147673 -0.242975 -0.173249 -0.091117 0.313117 0.138831 0.00000 2.18092500e+00 1.38798357e+00 3.70711312e-01 2.85713291e+02 5.98237876e+00 1.72619296e+02 -1.02391815e+01 1.04652086e+01 1.22683766e+02 -14.3158 -13.8105 -0.0005 0.0004 0.0006 6.0923 21.5910 23.9629 37.6719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6619 22.3855 37.0129 63.9694 69.5861 110.7363 133.7907 176.8680 195.8589 203.2034 210.4385 217.3243 249.3626 267.9848 279.2060 283.6618 292.3510 302.3734 303.9995 338.9463 360.7279 390.5005 403.1545 409.6305 415.3353 435.2406 450.1650 470.7233 480.0529 497.6482 506.1785 541.8282 562.1586 609.0502 633.7952 690.6414 717.9312 730.3965 755.7601 764.9985 804.8197 820.9100 839.9147 864.3246 896.2279 913.4966 922.3216 924.3308 928.9419 934.2195 964.5573 986.3165 987.6063 995.5869 1000.2585 1019.2299 1031.2001 1038.9116 1124.0163 1127.5802 1135.8098 1147.5519 1199.5696 1202.8899 1220.6111 1232.0638 1249.7554 1293.0584 1321.4990 1324.7648 1342.5215 1355.0408 1366.6363 1372.5994 1376.1300 1380.1654 1397.7543 1403.0719 1439.6495 1446.2928 1457.8738 1459.7094 1462.2305 1467.4867 1471.5328 1477.8433 1483.0699 1484.3890 1492.4426 1497.2176 1501.6304 1521.2984 1559.3522 1589.5137 1623.8588 1631.0182 2946.7891 2958.6408 2965.5400 2975.6488 2987.1162 2998.3711 3017.3201 3044.8413 3058.3826 3062.7505 3069.0135 3077.7657 3080.6090 3090.6675 3096.4798 3101.5839 3103.9166 3108.4189 3112.0964 3157.8169 3184.4871 3534.7971 3553.4394 3689.6166 3.3921 3.7460 3.9577 3.3970 4.0898 4.5596 3.6994 1.6328 1.9350 1.3586 1.6375 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