Gaussian 09 GINC-KIMIK2035 CBGUSER 000228018 EM64L-G09RevD.01 7-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 210.1665999999999 0 1 AuxInfo=1/0/N:7,8,9,10,17,15,16,13,14,3,4,5,6,12,11,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1/rA:40O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s6;s6;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17283.inp" -scrdir="/scratch/" chk=000228018.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 000228018 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 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 3 4 11 5 18 19 6 20 21 7 8 22 9 10 23 24 25 26 27 28 29 30 31 32 33 34 35 12 13 14 15 36 16 37 17 38 17 39 40 1.2258 1.487 1.4809 1.394 1.5502 1.117 1.1195 1.5531 1.1209 1.113 1.5302 1.5326 1.1221 1.5295 1.5319 1.1224 1.0938 1.1008 1.0947 1.1007 1.0944 1.0954 1.0952 1.0958 1.097 1.1022 1.0945 1.0953 1.5023 1.4009 1.3997 1.3976 1.0895 1.3985 1.0903 1.3993 1.0888 1.3985 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 2 11 11 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 11 11 5 18 19 18 19 19 6 20 21 20 21 21 7 8 22 8 22 22 9 10 23 10 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 2 12 12 13 14 14 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 118.0569 118.064 123.8728 114.3749 108.7754 107.9173 110.1219 108.5334 106.8302 115.0545 108.098 109.5271 109.2809 108.3579 106.1596 111.6532 111.8159 106.0399 111.3581 107.8873 107.7864 112.084 111.7859 105.9761 111.179 107.9016 107.5964 111.5392 110.9421 111.8518 107.8071 107.6897 106.7829 111.3428 111.6157 111.1813 107.5195 107.4083 107.5622 111.3624 111.3291 111.6231 107.5775 107.2868 107.4398 111.2642 111.741 111.344 107.4278 107.292 107.5456 120.1223 121.484 118.3931 119.936 119.4603 120.494 119.6046 120.1139 120.2784 119.5969 120.051 120.3458 120.0906 119.9051 120.0033 120.1041 119.8518 120.0423 120.1 119.9347 119.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 3 3 3 11 11 11 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 1 1 2 2 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 13 13 38 38 14 14 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 5 18 19 5 18 19 6 20 21 6 20 21 1 12 1 12 7 8 22 7 8 22 7 8 22 9 10 23 9 10 23 9 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 14 13 14 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 81.2809 -42.2879 -157.8388 -97.84 138.5911 23.0403 76.172 -46.2562 -161.5064 -104.7623 132.8095 17.5593 -3.2154 176.4998 177.7189 -2.5658 48.0251 -77.4952 165.2825 170.8676 45.3473 -71.8751 -72.5136 161.9661 44.7437 46.7325 -78.8618 164.1974 168.523 42.9288 -74.012 -76.2157 158.1901 41.2493 165.4074 45.2033 -73.9123 -68.8198 170.9762 51.8605 49.2707 -70.9334 169.951 56.4127 -63.751 176.1413 -69.27 170.5663 50.4587 172.5789 52.4152 -67.6925 176.3921 56.3361 -63.7218 -57.682 -177.738 62.2041 60.0838 -59.9721 179.9699 58.681 -61.3974 178.319 -67.41 172.5116 52.228 174.6394 54.561 -65.7227 101.2468 -74.963 -78.4644 105.3259 -177.1506 2.2102 -0.9806 178.3802 177.3331 -1.7608 1.145 -177.9489 0.1921 179.8249 -179.1677 0.4651 -0.5217 179.9754 178.5696 -0.9334 0.4245 179.9918 -179.208 0.3592 -0.2588 -179.8259 179.2432 -0.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10248 LenP2D= 33451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00247 0.00289 0.00358 0.00373 0.00384 0.00480 0.00791 0.01141 0.01294 0.01749 0.02058 0.02094 0.02103 0.02107 0.02107 0.02109 0.02112 0.02115 0.02932 0.03185 0.03387 0.04158 0.04710 0.04792 0.04895 0.05028 0.05170 0.05299 0.05350 0.05408 0.05455 0.05490 0.05514 0.05575 0.05607 0.05621 0.05706 0.06002 0.09711 0.10068 0.12894 0.13293 0.15384 0.15792 0.15917 0.15952 0.15998 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16005 0.16010 0.16021 0.16030 0.16140 0.16183 0.17406 0.17584 0.18704 0.19164 0.21990 0.21995 0.23037 0.23077 0.23700 0.24833 0.25094 0.25740 0.27361 0.28918 0.29228 0.29436 0.29488 0.29986 0.30562 0.31314 0.31422 0.31585 0.31773 0.32060 0.32466 0.32606 0.33512 0.33538 0.33713 0.33763 0.34067 0.34170 0.34198 0.34219 0.34263 0.34273 0.34304 0.34394 0.34551 0.34773 0.34888 0.34933 0.34950 0.35102 0.37513 0.40636 0.41748 0.42359 0.45550 0.45738 0.45840 0.46853 0.50432 0.82650 RFO step: Lambda=-4.43034188D-08. 1 2 0.00081765 0.00000035 0.00000023 0.00000005 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 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 2.41199 2.81516 2.81081 2.64446 2.94430 2.08386 2.08786 2.95422 2.08889 2.08279 2.92174 2.92455 2.10160 2.92142 2.92364 2.10260 2.09040 2.08518 2.08993 2.09104 2.09217 2.08958 2.08961 2.08772 2.08979 2.08859 2.09148 2.08992 2.85830 2.68174 2.67850 2.66963 2.07235 2.66607 2.06948 2.67227 2.07071 2.67497 2.07049 2.07074 2.06311 2.04367 2.15745 1.99553 1.89082 1.87850 1.89872 1.90354 1.89451 2.03153 1.88035 1.89949 1.89930 1.87342 1.87423 1.96683 1.96458 1.82618 1.93450 1.88312 1.88162 1.96264 1.99609 1.81197 1.92998 1.88066 1.87289 1.92791 1.94590 1.93560 1.89972 1.87973 1.87278 1.93351 1.95188 1.92996 1.88995 1.87467 1.88121 1.92598 1.95119 1.93620 1.88734 1.87698 1.88367 1.94266 1.95286 1.92164 1.89202 1.87253 1.87919 2.12517 2.07804 2.07835 2.12667 2.06950 2.07983 2.10099 2.08997 2.09166 2.10233 2.07234 2.10838 2.09672 2.09085 2.09559 2.09693 2.09152 2.09467 2.08897 2.09696 2.09716 1.74023 -0.38010 -2.42545 -1.60167 2.56118 0.51584 1.45719 -0.68038 -2.70738 -1.47007 2.67554 0.64855 -0.19344 2.88631 2.73602 -0.46741 1.08886 -1.11455 3.13022 -3.07835 1.00143 -1.03699 -1.01479 3.06499 1.02657 1.07574 -1.14443 3.10370 -3.07981 0.98319 -1.05185 -1.05662 3.00639 0.97134 3.03159 0.91693 -1.16886 -1.03212 3.13640 1.05061 1.02433 -1.09033 3.10706 1.15362 -0.95654 -3.05316 -1.06708 3.10594 1.00932 -3.12445 1.04857 -1.04805 3.04734 0.94614 -1.15741 -0.98090 -3.08210 1.09753 1.06104 -1.04016 3.13948 1.22999 -0.88992 -2.97900 -1.00685 -3.12676 1.06734 -3.05359 1.10969 -0.97940 2.24326 -0.76865 -0.83818 2.43310 -3.03293 0.07281 -0.02177 3.08397 3.05260 -0.07148 0.03714 -3.08693 -0.00684 3.12647 -3.11254 0.02077 -0.02393 3.12995 3.09978 -0.02953 0.02034 -3.13577 -3.11295 0.01413 -0.00504 -3.13211 3.12425 -0.00283 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 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 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 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 -0.00001 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 0.00000 0.00000 0.00001 0.00006 0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00008 0.00006 -0.00001 0.00006 -0.00001 0.00000 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 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0.00001 0.00000 0.00001 0.00007 0.00000 -0.00005 -0.00004 0.00005 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00019 0.00014 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00014 0.00004 0.00003 0.00053 0.00042 0.00041 0.00013 0.00039 0.00039 -0.00027 -0.00001 -0.00001 -0.00015 0.00009 0.00025 0.00049 -0.00074 -0.00060 -0.00069 -0.00064 -0.00049 -0.00058 -0.00068 -0.00054 -0.00062 0.00031 0.00052 0.00037 0.00000 0.00021 0.00007 0.00003 0.00024 0.00009 0.00071 0.00078 0.00082 0.00070 0.00077 0.00082 0.00071 0.00078 0.00083 0.00056 0.00045 0.00051 0.00074 0.00062 0.00068 0.00066 0.00055 0.00061 0.00021 0.00028 0.00018 0.00002 0.00008 -0.00002 0.00012 0.00018 0.00008 -0.00027 -0.00030 -0.00026 -0.00015 -0.00017 -0.00014 -0.00018 -0.00020 -0.00016 0.00004 0.00008 -0.00019 -0.00015 -0.00003 0.00010 -0.00006 0.00006 -0.00002 -0.00009 0.00003 -0.00003 0.00006 0.00006 -0.00007 -0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00006 -0.00003 0.00006 0.00011 -0.00002 -0.00007 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00002 -0.00006 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00007 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00016 0.00001 0.00008 -0.00004 0.00008 -0.00014 0.00001 0.00006 -0.00024 0.00016 -0.00010 0.00011 0.00002 -0.00023 0.00013 0.00004 -0.00011 0.00012 0.00006 0.00005 -0.00013 0.00014 -0.00015 -0.00002 0.00014 0.00003 -0.00005 0.00007 -0.00004 0.00006 -0.00006 -0.00003 0.00007 -0.00010 0.00003 0.00005 -0.00003 -0.00005 -0.00002 0.00006 0.00000 -0.00001 0.00003 -0.00009 -0.00001 -0.00001 0.00005 0.00007 0.00000 0.00004 -0.00004 0.00002 -0.00023 0.00018 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00012 -0.00015 0.00087 0.00070 0.00067 0.00071 0.00099 0.00101 -0.00016 0.00012 0.00014 -0.00059 -0.00022 0.00026 0.00063 -0.00044 -0.00021 -0.00038 -0.00028 -0.00005 -0.00022 -0.00030 -0.00007 -0.00024 0.00052 0.00080 0.00061 0.00016 0.00044 0.00024 0.00019 0.00047 0.00028 0.00081 0.00087 0.00094 0.00071 0.00078 0.00085 0.00080 0.00087 0.00094 0.00015 0.00008 0.00013 0.00044 0.00037 0.00043 0.00031 0.00024 0.00030 0.00007 0.00012 0.00006 -0.00019 -0.00013 -0.00020 -0.00011 -0.00006 -0.00012 -0.00093 -0.00092 -0.00090 -0.00076 -0.00075 -0.00073 -0.00074 -0.00073 -0.00071 -0.00007 0.00008 -0.00043 -0.00028 0.00004 0.00014 -0.00011 0.00000 -0.00011 -0.00012 0.00006 0.00005 0.00008 0.00005 -0.00002 -0.00006 0.00001 -0.00005 0.00002 -0.00004 -0.00002 -0.00007 0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00008 2.41196 2.81523 2.81092 2.64443 2.94423 2.08385 2.08788 2.95424 2.08884 2.08281 2.92172 2.92449 2.10162 2.92138 2.92362 2.10262 2.09040 2.08520 2.08990 2.09104 2.09217 2.08956 2.08959 2.08771 2.08978 2.08859 2.09146 2.08990 2.85836 2.68176 2.67844 2.66963 2.07235 2.66609 2.06947 2.67227 2.07071 2.67495 2.07048 2.07074 2.06306 2.04372 2.15761 1.99555 1.89090 1.87846 1.89880 1.90340 1.89452 2.03159 1.88011 1.89964 1.89920 1.87352 1.87426 1.96660 1.96471 1.82623 1.93439 1.88325 1.88168 1.96269 1.99597 1.81211 1.92983 1.88064 1.87303 1.92794 1.94584 1.93567 1.89968 1.87979 1.87272 1.93349 1.95195 1.92987 1.88999 1.87472 1.88118 1.92592 1.95117 1.93626 1.88734 1.87697 1.88370 1.94257 1.95284 1.92163 1.89207 1.87260 1.87919 2.12521 2.07800 2.07837 2.12644 2.06968 2.07986 2.10098 2.08997 2.09168 2.10231 2.07240 2.10834 2.09670 2.09088 2.09558 2.09694 2.09152 2.09466 2.08899 2.09696 2.09715 1.74027 -0.38023 -2.42560 -1.60081 2.56189 0.51651 1.45789 -0.67939 -2.70637 -1.47023 2.67567 0.64869 -0.19403 2.88609 2.73628 -0.46679 1.08842 -1.11476 3.12983 -3.07862 1.00138 -1.03721 -1.01508 3.06491 1.02633 1.07627 -1.14363 3.10431 -3.07965 0.98363 -1.05161 -1.05642 3.00686 0.97162 3.03240 0.91780 -1.16792 -1.03141 3.13718 1.05146 1.02513 -1.08947 3.10800 1.15377 -0.95646 -3.05302 -1.06664 3.10631 1.00975 -3.12414 1.04881 -1.04775 3.04742 0.94627 -1.15734 -0.98109 -3.08224 1.09734 1.06093 -1.04022 3.13936 1.22906 -0.89083 -2.97990 -1.00761 -3.12751 1.06661 -3.05433 1.10896 -0.98010 2.24319 -0.76856 -0.83861 2.43282 -3.03289 0.07295 -0.02188 3.08397 3.05249 -0.07159 0.03721 -3.08688 -0.00675 3.12652 -3.11256 0.02071 -0.02392 3.12990 3.09980 -0.02956 0.02032 -3.13584 -3.11293 0.01409 -0.00506 -3.13209 3.12427 -0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.003462 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.490673e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 3 4 11 5 18 19 6 20 21 7 8 22 9 10 23 24 25 26 27 28 29 30 31 32 33 34 35 12 13 14 15 36 16 37 17 38 17 39 40 1.2764 1.4897 1.4874 1.3994 1.5581 1.1027 1.1048 1.5633 1.1054 1.1022 1.5461 1.5476 1.1121 1.546 1.5471 1.1127 1.1062 1.1034 1.1059 1.1065 1.1071 1.1058 1.1058 1.1048 1.1059 1.1052 1.1068 1.1059 1.5125 1.4191 1.4174 1.4127 1.0966 1.4108 1.0951 1.4141 1.0958 1.4155 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 2 11 11 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 11 11 5 18 19 18 19 19 6 20 21 20 21 21 7 8 22 8 22 22 9 10 23 10 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 2 12 12 13 14 14 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 118.2076 117.0937 123.6126 114.3356 108.3363 107.63 108.7888 109.0647 108.5473 116.3984 107.7361 108.8325 108.8218 107.3389 107.3856 112.6909 112.5619 104.6325 110.8386 107.8949 107.8088 112.451 114.3678 103.8181 110.5796 107.754 107.3086 110.4609 111.4917 110.9017 108.846 107.7007 107.3026 110.7821 111.8344 110.5788 108.2864 107.4105 107.7855 110.3503 111.7952 110.9361 108.1365 107.5429 107.9263 111.306 111.8904 110.102 108.4048 107.288 107.6699 121.7635 119.0629 119.0804 121.8492 118.5737 119.1652 120.3781 119.7465 119.8436 120.4547 118.7361 120.8015 120.1329 119.7971 120.0683 120.1452 119.8352 120.0158 119.6894 120.1467 120.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 3 3 3 11 11 11 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 1 1 2 2 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 13 13 38 38 14 14 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 5 18 19 5 18 19 6 20 21 6 20 21 1 12 1 12 7 8 22 7 8 22 7 8 22 9 10 23 9 10 23 9 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 14 13 14 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 99.7076 -21.7782 -138.968 -91.7692 146.7451 29.5553 83.4907 -38.9831 -155.1214 -84.2287 153.2974 37.1591 -11.0833 165.3734 156.7625 -26.7808 62.3874 -63.859 179.3482 -176.3762 57.3775 -59.4154 -58.1429 175.6108 58.8179 61.6355 -65.5713 177.8291 -176.4604 56.3328 -60.2668 -60.5396 172.2536 55.6539 173.6975 52.5362 -66.9707 -59.1363 179.7024 60.1955 58.6898 -62.4715 178.0216 66.0978 -54.8058 -174.933 -61.1392 177.9572 57.83 -179.0178 60.0786 -60.0486 174.5999 54.21 -66.3145 -56.2016 -176.5915 62.884 60.7932 -59.5967 179.8788 70.4734 -50.9884 -170.684 -57.6885 -179.1503 61.154 -174.9579 63.5804 -56.1153 128.5292 -44.0402 -48.0244 139.4062 -173.7741 4.1716 -1.2474 176.6984 174.9011 -4.0952 2.1282 -176.8681 -0.3918 179.1336 -178.3355 1.1899 -1.371 179.3328 177.6044 -1.6917 1.1652 -179.6664 -178.359 0.8094 -0.2885 -179.4568 179.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.585984 3.856242 4.344931 5.083741 3.505352 5.039395 1.512547 0.000000 3.560314 3.103142 4.445310 3.249428 4.838480 4.357278 4.535816 4.941275 4.311831 5.680226 2.562618 1.419113 0.000000 2.948971 3.687484 4.955604 4.135940 5.834351 4.583024 5.514539 6.461011 3.747805 5.751861 2.519448 1.417402 2.446098 0.000000 4.735057 4.484736 5.854492 4.452313 6.218048 5.382071 5.811344 6.224174 5.140180 6.816704 3.852807 2.457091 1.412710 2.824458 0.000000 4.297026 4.903321 6.248450 5.126876 7.021401 5.554405 6.608235 7.486976 4.663429 6.865475 3.823344 2.454909 2.824525 1.410823 2.446691 0.000000 5.038053 5.229281 6.630541 5.260691 7.189005 5.904274 6.739450 7.390029 5.287503 7.339508 4.348495 2.840265 2.449730 2.449484 1.414103 1.415531 0.000000 3.709071 2.113975 1.102733 2.591441 2.179521 3.082670 3.520707 2.794426 4.092829 2.638199 3.308975 4.606120 5.165670 5.675163 6.548762 6.952985 7.331174 0.000000 2.324723 2.106406 1.104847 3.361076 2.184670 3.957975 2.807115 3.524599 4.393466 3.779889 2.537419 4.046616 4.906624 4.928106 6.285871 6.301593 6.884286 1.792147 0.000000 4.441675 2.106193 2.659963 1.105396 3.270798 2.186520 4.303399 2.834230 3.524481 2.826785 3.378289 3.933755 3.913659 5.154985 5.103402 6.099936 6.081041 2.461734 3.670330 0.000000 3.978811 2.117916 3.432980 1.102167 4.201282 2.164648 4.728514 4.031403 2.798363 3.526018 2.713267 2.594168 2.472604 3.699593 3.510377 4.451567 4.376564 3.642910 4.197699 1.778974 0.000000 4.243755 3.455128 2.130681 4.389239 1.112120 5.354531 2.164249 2.164412 6.274437 5.067280 4.251480 5.578020 5.927470 6.753880 7.313064 7.998181 8.245375 2.432894 2.433976 4.068772 5.185091 0.000000 5.390549 3.467176 4.313288 2.124335 5.427570 1.112650 6.407222 5.242183 2.162633 2.157750 4.321569 4.497568 4.727847 5.211536 5.578310 5.980140 6.144734 3.910410 4.984731 2.432685 2.376236 6.123872 0.000000 4.307474 4.155339 3.538693 5.242549 2.193140 6.595137 1.106190 2.791976 7.300779 6.823825 4.388635 5.307506 5.320238 6.486756 6.507482 7.497108 7.511209 4.350006 3.789759 5.066043 5.602840 2.495525 7.308781 0.000000 2.795595 3.402409 2.799058 4.794677 2.204110 5.930149 1.103430 3.517197 6.334616 6.118829 3.281813 4.420836 4.892384 5.385040 6.145186 6.550002 6.882023 3.798246 2.571469 4.959752 5.243742 2.534457 6.830539 1.797161 0.000000 3.029939 2.879122 2.903802 3.987012 2.198559 5.402625 1.105943 2.807150 5.919264 5.961064 2.851167 3.559894 3.557175 4.772526 4.770056 5.739081 5.743120 3.899105 3.254174 4.084864 4.142396 3.095538 6.111111 1.786252 1.779485 0.000000 4.620045 2.882079 2.894092 3.027154 2.198799 4.477706 2.813604 1.106530 5.580149 4.962576 3.834114 4.446151 4.070300 5.859704 5.275070 6.751162 6.509253 3.227662 3.898209 2.417314 3.287541 3.095458 4.822684 3.162856 3.826647 2.620419 0.000000 5.342701 3.457662 2.821531 3.486519 2.212541 4.523223 3.522684 1.107129 5.859545 4.441410 4.709049 5.650146 5.561948 6.999299 6.840228 8.049345 7.984395 2.580669 3.815883 2.605959 4.165032 2.525760 4.869460 3.806075 4.384850 3.836688 1.794134 0.000000 5.524776 4.159501 3.539861 4.570084 2.195631 5.882801 2.783585 1.105757 7.040544 6.001619 5.070365 5.922010 5.657515 7.305718 6.864959 8.276763 8.089981 3.785415 4.357101 3.875892 5.011282 2.506052 6.296997 2.571030 3.805812 3.136845 1.783065 1.787824 0.000000 5.123712 4.185604 5.051162 3.540230 6.509943 2.191272 7.266214 6.865686 1.105774 2.761222 4.420359 4.549737 5.351827 4.608043 6.068434 5.408699 6.088406 4.820114 5.213986 4.355104 3.777403 7.121100 2.505487 8.322821 7.321012 6.995770 6.552089 6.661871 7.969444 0.000000 4.323352 3.439786 4.707039 2.815118 5.980581 2.208793 6.457476 6.254185 1.104774 3.516566 3.392793 3.045879 3.694463 3.139071 4.292260 3.809317 4.336773 4.806698 4.993780 3.813935 2.580833 6.808787 2.518710 7.494846 6.592370 5.949510 5.708832 6.287873 7.311568 1.789918 0.000000 3.373418 2.908851 3.784549 2.897829 5.262865 2.198794 5.806111 5.913381 1.105868 2.824150 2.841917 3.244001 4.343281 3.364707 5.271917 4.489008 5.331026 3.868284 3.749560 3.897384 3.253710 5.896153 3.094963 6.899775 5.718363 5.558702 5.660195 5.941464 6.988587 1.784056 1.787611 0.000000 4.304509 3.049115 2.916587 2.972427 4.365643 2.204031 5.490315 4.931311 2.787915 1.105237 3.893495 4.941756 5.789572 5.585787 7.004174 6.827498 7.456279 2.267635 3.031379 3.314867 3.958749 4.610717 3.092746 6.450189 5.534072 5.675258 5.106588 4.568324 5.981126 3.080064 3.826108 2.617511 0.000000 5.428466 3.503100 3.364844 2.833060 4.432122 2.212537 5.798972 4.421815 3.519592 1.106763 4.722706 5.611145 6.070826 6.504391 7.257155 7.613355 7.949138 2.419722 3.965326 2.598046 3.803179 4.695941 2.541658 6.605520 6.159311 5.958126 4.572208 3.734526 5.427697 3.794040 4.387503 3.836773 1.794127 0.000000 5.775638 4.260007 4.443385 3.555533 5.793362 2.189252 6.989612 6.001067 2.797675 1.105937 5.134993 5.832568 6.506164 6.372836 7.537955 7.410450 7.940794 3.688791 4.752288 3.791173 4.330149 6.103877 2.465079 7.922426 7.166348 7.045183 6.021221 5.441868 7.059573 2.558751 3.798880 3.200690 1.780767 1.786357 0.000000 3.829719 2.897647 4.076014 2.985375 4.198459 4.351112 3.971180 4.055352 4.680763 5.574521 2.782509 2.181930 1.096639 3.440206 2.177216 3.920705 3.441831 4.762886 4.723328 3.360105 2.290297 5.310113 4.664859 4.645879 4.549898 2.991105 3.102783 4.709286 4.701147 5.746095 4.223745 4.779845 5.741386 5.766271 6.488528 0.000000 2.739465 3.912221 4.995122 4.516606 6.024849 4.730413 5.750403 6.855693 3.707051 5.687398 2.693830 2.168150 3.432172 1.095123 3.918922 2.184496 3.446696 5.682109 4.744516 5.577623 4.311008 6.824428 5.491694 6.771539 5.434402 5.175444 6.402705 7.348339 7.733537 4.446115 3.322230 3.059332 5.353821 6.535778 6.234451 4.336098 0.000000 5.654196 5.190459 6.505044 5.024386 6.683953 6.040338 6.263460 6.466955 5.971324 7.489736 4.733886 3.447631 2.176000 3.920026 1.095775 3.441067 2.180172 7.165259 7.047456 5.496208 4.020630 7.793123 6.093123 6.824048 6.730321 5.187774 5.437313 7.086939 6.993779 6.881587 5.116713 6.210919 7.770693 7.817800 8.221580 2.503035 5.014197 0.000000 4.997030 5.824117 7.127222 6.057558 7.975345 6.306800 7.541604 8.520909 5.224149 7.564397 4.692393 3.445392 3.920161 2.174615 3.440460 1.095654 2.180793 7.812187 7.073767 7.071976 5.426471 8.911313 6.730606 8.442127 7.382254 6.712766 7.817844 9.067199 9.323753 5.815646 4.378264 4.995511 7.483105 8.394596 8.007799 5.016250 2.516867 4.348033 0.000000 6.103789 6.306712 7.715202 6.256526 8.235673 6.846279 7.745034 8.368381 6.188764 8.315673 5.443871 3.936052 3.443019 3.442544 2.181025 2.182439 1.095789 8.402708 7.979634 7.041459 5.315464 9.302247 6.986885 8.464425 7.900690 6.718947 7.443656 8.963456 9.027198 6.904790 5.175218 6.294819 8.480760 8.928516 8.862890 4.346977 4.354263 2.513480 2.514142 0.000000 0.5881144 0.3423615 0.2711924 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= 211 211 211 212 212 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10226 LenP2D= 33283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.968049525779 -713.975791871086 -0.007742345307 -714.220725183150 -0.244933312064 -713.055052689638 1.165672493512 -714.276619397790 -1.221566708152 -714.383920427492 -0.107301029702 -714.389609309961 -0.005688882469 -714.390200221407 -0.000590911446 -714.390290488773 -0.000090267366 -714.390300123997 -0.000009635223 -714.390352054119 -0.000051930122 -714.390352273908 -0.000000219789 -714.390352347299 -0.000000073391 -714.390352637020 -0.000000289721 -714.390352668891 -0.000000031871 -714.390352669529 -0.000000000637 -714.390352669673 -0.000000000145 -714.390352669690 -0.000000000017 -714.390352669701 -0.000000000011 -714.390352670 19 7.112989161028e+02 -4.202160006133e+03 1.505765450750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76429636e-01 -8.12531539e-01 -1.21048543e+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 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 1 1 1 1 -0.004959225 0.036184709 0.059117458 0.004162579 -0.003592185 -0.010295611 0.003052513 -0.002705597 0.014942389 -0.003619125 0.002841926 -0.011092285 0.006413255 0.000036228 0.005812117 -0.001098725 -0.002838892 -0.008481525 -0.004868886 0.003894444 0.007424295 0.002040686 0.001624204 -0.004528432 -0.004028908 -0.001420101 0.001765069 0.005262765 -0.002636236 0.002908878 0.008616409 -0.028407716 -0.042671586 0.011993145 0.001022326 0.002811032 0.002366898 0.004689249 -0.003598020 -0.001032375 -0.004042446 0.006307687 -0.003746207 0.005938260 -0.007836369 -0.005060338 -0.006902321 0.005477268 -0.010009597 -0.002142193 -0.005130361 -0.006393531 0.011996102 0.000877721 -0.002295937 -0.002072007 -0.009695116 -0.009442008 -0.008422398 0.005949050 0.004519625 0.001128120 0.005768911 -0.004730694 -0.002844668 -0.003369746 0.001854648 0.003689854 0.004919870 0.004507539 0.005714381 -0.002850310 -0.000540382 0.000779522 0.002223722 -0.003977369 -0.002578016 -0.006259240 0.001933368 0.003814678 -0.002338000 0.005664095 -0.005576777 0.001019282 0.002751923 0.005935941 -0.002793955 0.002302432 -0.006635931 -0.000556567 -0.005133908 0.000270428 -0.001006731 0.002092202 0.003352498 0.004464557 0.001358328 -0.005998374 -0.000668326 0.003632792 0.003051445 -0.006259695 0.000817607 -0.007022929 0.000620708 0.002850706 0.002935537 -0.001739140 0.001319773 -0.001230618 0.002581881 -0.001725707 0.002494815 -0.003712381 -0.002691336 -0.003350870 0.001790398 -0.004159032 -0.000974392 -0.001898896 0.059117458 0.009236586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.409078414378 -714.409095192481 -0.000016778103 -714.409094637580 0.000000554901 -714.409095262235 -0.000000624655 -714.409095277197 -0.000000014962 -714.409095280233 -0.000000003036 -714.409095280557 -0.000000000325 -714.409095280579 -0.000000000022 -714.409095280582 -0.000000000003 -714.409095281 9 7.105851195906e+02 -4.174822040614e+03 1.492614779978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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0.44795 0.36700 0.24530 1.15923 0.83103 0.81779 0.72425 0.95525 1.07107 1.03618 0.06276 0.32176 0.16244 1.17432 0.81415 0.73082 0.65886 0.79445 0.89224 0.94561 0.11071 0.09754 0.19800 1.17434 0.81413 0.73003 0.68092 0.96658 0.83785 0.82319 0.22801 0.06994 0.12450 1.17438 0.81416 0.72752 0.54104 0.89147 0.84754 0.85754 0.10847 0.02833 0.02201 1.17438 0.81414 0.72674 0.53946 0.85503 0.84927 0.89240 0.00891 0.04990 0.09180 1.17425 0.81431 0.72487 0.69731 0.89378 0.88438 0.92716 0.16547 0.17595 0.23513 1.17427 0.81433 0.72511 0.69353 0.91293 0.91646 0.87047 0.22737 0.23251 0.14020 1.17425 0.81433 0.72367 0.70452 0.89437 0.91100 0.90176 0.16425 0.20611 0.19584 1.17426 0.81433 0.72459 0.69958 0.87403 0.91800 0.91127 0.14862 0.23316 0.21596 1.17451 0.81396 0.78664 0.28222 0.88840 0.76201 0.84136 0.09489 0.17289 0.07760 1.17436 0.81391 0.75579 0.43323 0.89589 0.80865 0.89666 -0.06836 0.12268 -0.15950 1.17439 0.81399 0.75165 0.55587 0.92411 0.80004 0.88708 0.11944 0.23230 0.12828 1.17440 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0.326689 -0.387145 -0.369280 -0.234518 -0.235819 -0.232968 0.221691 0.257606 0.225775 0.245455 0.191999 0.192443 0.204019 0.240493 0.212786 0.212607 0.202580 0.217270 0.209926 0.224757 0.224451 0.228128 0.203747 0.216598 0.249085 0.260234 0.228460 0.229674 0.230193 0.00000 3.21613932e-01 -6.97669359e-01 -1.30483836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8175 -1.7733 -3.3166 3.8487 -93.0912 -104.6365 -107.9311 2.2424 1.1995 -5.0282 8.7951 -2.7502 -6.0448 2.2424 1.1995 -5.0282 -61.8379 -3.9582 2.5445 3.8306 -5.4483 3.5434 -18.5860 -5.8200 3.7627 11.9002 -3247.9489 -1925.0444 -778.5672 -73.5740 23.7558 -138.3220 1.0219 11.1412 -20.0397 -924.6679 -672.2526 -457.5632 -20.6457 -7.9726 -51.3664 0 -714.4090953 3.809E-9 1.263E-5 6.5389199,-2.0447435,-4.4941765,1.6671649,0.8918174,-3.7383515 C01 [X(C15H23N1O1)] 0.3216139 -0.6976694 -1.3048384 @ -0.000010121 -0.000005646 -0.000001252 -0.000010679 -0.000000671 0.000032254 0.000020202 0.000018905 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0.000003616 -0.000012478 0.000002996 -0.000004019 -0.000009088 -0.000001115 -0.000004327 -0.000003099 -0.000007569 -0.000006201 -0.000003203 -0.000009323 -0.000009007 -0.000004518 -0.000010573 -0.000001325 -0.000007688 0.000003266 0.000004650 0.000002327 -0.000008705 -0.000002242 -0.000005131 0.000002226 0.000009015 -0.000000039 -0.000002110 0.000002668 -0.000008469 -0.000000019 0.000010409 -0.000004673 210.1665999999999 AuxInfo=1/0/N:7,8,9,10,17,15,16,13,14,3,4,5,6,12,11,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1/rA:40O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s6;s6;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228018 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:7,8,9,10,17,15,16,13,14,3,4,5,6,12,11,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1/rA:40O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s6;s6;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32183.inp" -scrdir="/scratch/" chk=000228018-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228018 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 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 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 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 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 (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| 0.000271 0.000072 0.045472 0.013373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.575029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.2130330476 216 500 216 64 64 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 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:7,8,9,10,17,15,16,13,14,3,4,5,6,12,11,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1/rA:40O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s6;s6;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338353 0.000000 2.770027 1.489720 0.000000 3.682621 1.487415 2.554677 0.000000 3.578216 2.561201 1.558057 3.520962 0.000000 4.392985 2.593072 3.405883 1.563307 4.683568 0.000000 3.253075 3.121895 2.583904 4.325387 1.546116 5.626732 0.000000 4.741052 3.134459 2.583204 3.498321 1.547607 4.785069 2.547147 0.000000 4.172576 3.151519 4.165816 2.584533 5.575695 1.545951 6.244541 5.945955 0.000000 4.900752 3.225629 3.369062 2.614065 4.701605 1.547123 5.897774 4.930926 2.542640 0.000000 1.276370 1.399386 2.465052 2.544637 3.368171 3.425708 3.315322 4.176964 3.361248 4.222304 0.000000 2.406770 2.510698 3.848638 3.017874 4.585984 3.856243 4.344931 5.083741 3.505352 5.039395 1.512547 0.000000 3.560314 3.103142 4.445309 3.249428 4.838480 4.357278 4.535816 4.941274 4.311831 5.680225 2.562618 1.419113 0.000000 2.948971 3.687484 4.955604 4.135940 5.834351 4.583024 5.514539 6.461011 3.747805 5.751860 2.519449 1.417402 2.446098 0.000000 4.735058 4.484736 5.854492 4.452313 6.218048 5.382072 5.811344 6.224174 5.140180 6.816703 3.852808 2.457091 1.412710 2.824459 0.000000 4.297027 4.903321 6.248450 5.126877 7.021400 5.554406 6.608235 7.486976 4.663429 6.865475 3.823344 2.454909 2.824526 1.410824 2.446691 0.000000 5.038054 5.229281 6.630541 5.260691 7.189004 5.904275 6.739451 7.390029 5.287503 7.339508 4.348495 2.840265 2.449731 2.449485 1.414103 1.415530 0.000000 3.709071 2.113974 1.102733 2.591440 2.179520 3.082670 3.520706 2.794426 4.092828 2.638199 3.308974 4.606120 5.165670 5.675163 6.548762 6.952985 7.331174 0.000000 2.324723 2.106405 1.104847 3.361076 2.184670 3.957974 2.807115 3.524599 4.393466 3.779888 2.537419 4.046616 4.906624 4.928106 6.285871 6.301593 6.884287 1.792147 0.000000 4.441676 2.106193 2.659963 1.105396 3.270798 2.186520 4.303400 2.834229 3.524482 2.826785 3.378290 3.933756 3.913658 5.154985 5.103402 6.099936 6.081041 2.461734 3.670330 0.000000 3.978811 2.117916 3.432980 1.102167 4.201281 2.164649 4.728514 4.031402 2.798362 3.526017 2.713268 2.594169 2.472604 3.699593 3.510377 4.451567 4.376564 3.642910 4.197698 1.778974 0.000000 4.243756 3.455129 2.130681 4.389240 1.112120 5.354531 2.164249 2.164412 6.274437 5.067280 4.251481 5.578021 5.927471 6.753881 7.313065 7.998182 8.245376 2.432895 2.433977 4.068772 5.185091 0.000000 5.390550 3.467175 4.313288 2.124335 5.427570 1.112650 6.407222 5.242183 2.162633 2.157750 4.321570 4.497568 4.727846 5.211536 5.578310 5.980141 6.144734 3.910410 4.984731 2.432686 2.376236 6.123873 0.000000 4.307474 4.155340 3.538693 5.242549 2.193140 6.595137 1.106190 2.791976 7.300779 6.823825 4.388635 5.307507 5.320239 6.486756 6.507483 7.497109 7.511210 4.350006 3.789759 5.066043 5.602841 2.495525 7.308782 0.000000 2.795596 3.402409 2.799058 4.794677 2.204109 5.930150 1.103430 3.517196 6.334616 6.118829 3.281814 4.420837 4.892384 5.385040 6.145187 6.550002 6.882024 3.798246 2.571470 4.959752 5.243743 2.534457 6.830539 1.797160 0.000000 3.029940 2.879123 2.903802 3.987012 2.198560 5.402626 1.105944 2.807150 5.919264 5.961064 2.851167 3.559894 3.557175 4.772526 4.770056 5.739081 5.743120 3.899105 3.254174 4.084864 4.142395 3.095538 6.111111 1.786253 1.779485 0.000000 4.620046 2.882079 2.894092 3.027153 2.198800 4.477706 2.813604 1.106530 5.580149 4.962575 3.834113 4.446151 4.070299 5.859704 5.275070 6.751162 6.509253 3.227662 3.898209 2.417314 3.287541 3.095459 4.822684 3.162856 3.826647 2.620419 0.000000 5.342701 3.457662 2.821530 3.486519 2.212541 4.523223 3.522684 1.107129 5.859545 4.441410 4.709049 5.650146 5.561948 6.999299 6.840228 8.049345 7.984395 2.580668 3.815882 2.605959 4.165032 2.525759 4.869460 3.806076 4.384849 3.836688 1.794135 0.000000 5.524776 4.159502 3.539861 4.570084 2.195632 5.882802 2.783584 1.105757 7.040544 6.001619 5.070365 5.922010 5.657516 7.305719 6.864960 8.276764 8.089981 3.785414 4.357101 3.875892 5.011282 2.506052 6.296998 2.571030 3.805811 3.136845 1.783066 1.787824 0.000000 5.123712 4.185603 5.051162 3.540229 6.509942 2.191271 7.266214 6.865685 1.105774 2.761221 4.420359 4.549736 5.351826 4.608043 6.068434 5.408699 6.088406 4.820114 5.213985 4.355104 3.777402 7.121100 2.505487 8.322821 7.321012 6.995770 6.552089 6.661871 7.969443 0.000000 4.323352 3.439786 4.707039 2.815118 5.980580 2.208793 6.457476 6.254184 1.104774 3.516566 3.392793 3.045879 3.694462 3.139071 4.292260 3.809318 4.336773 4.806698 4.993780 3.813935 2.580834 6.808787 2.518710 7.494846 6.592370 5.949510 5.708832 6.287873 7.311568 1.789918 0.000000 3.373417 2.908851 3.784549 2.897830 5.262864 2.198794 5.806111 5.913380 1.105868 2.824150 2.841917 3.244001 4.343280 3.364706 5.271917 4.489008 5.331026 3.868284 3.749560 3.897384 3.253710 5.896153 3.094964 6.899775 5.718363 5.558702 5.660195 5.941464 6.988587 1.784056 1.787611 0.000000 4.304510 3.049115 2.916588 2.972428 4.365643 2.204031 5.490316 4.931312 2.787914 1.105237 3.893495 4.941756 5.789572 5.585787 7.004174 6.827498 7.456279 2.267636 3.031379 3.314868 3.958750 4.610717 3.092746 6.450190 5.534072 5.675258 5.106589 4.568325 5.981126 3.080063 3.826107 2.617511 0.000000 5.428467 3.503100 3.364844 2.833060 4.432122 2.212537 5.798973 4.421815 3.519592 1.106763 4.722706 5.611145 6.070826 6.504391 7.257155 7.613356 7.949138 2.419723 3.965326 2.598046 3.803178 4.695941 2.541658 6.605521 6.159311 5.958126 4.572208 3.734526 5.427697 3.794040 4.387503 3.836773 1.794128 0.000000 5.775638 4.260007 4.443385 3.555533 5.793361 2.189251 6.989612 6.001067 2.797676 1.105938 5.134993 5.832568 6.506163 6.372836 7.537955 7.410451 7.940795 3.688791 4.752288 3.791174 4.330149 6.103878 2.465079 7.922426 7.166348 7.045183 6.021221 5.441868 7.059573 2.558751 3.798881 3.200690 1.780767 1.786357 0.000000 3.829719 2.897647 4.076013 2.985375 4.198459 4.351112 3.971180 4.055351 4.680762 5.574520 2.782509 2.181930 1.096639 3.440206 2.177216 3.920705 3.441831 4.762885 4.723327 3.360105 2.290297 5.310112 4.664858 4.645880 4.549898 2.991104 3.102783 4.709286 4.701147 5.746094 4.223745 4.779845 5.741386 5.766270 6.488528 0.000000 2.739465 3.912220 4.995122 4.516606 6.024848 4.730413 5.750403 6.855693 3.707051 5.687397 2.693829 2.168149 3.432172 1.095122 3.918922 2.184496 3.446696 5.682109 4.744515 5.577623 4.311008 6.824428 5.491694 6.771539 5.434403 5.175444 6.402704 7.348338 7.733537 4.446115 3.322230 3.059332 5.353820 6.535778 6.234451 4.336098 0.000000 5.654195 5.190459 6.505043 5.024385 6.683953 6.040338 6.263459 6.466954 5.971324 7.489735 4.733886 3.447630 2.176000 3.920026 1.095775 3.441067 2.180172 7.165258 7.047455 5.496207 4.020629 7.793123 6.093122 6.824048 6.730321 5.187773 5.437312 7.086939 6.993779 6.881586 5.116713 6.210918 7.770693 7.817800 8.221580 2.503035 5.014196 0.000000 4.997030 5.824117 7.127222 6.057558 7.975344 6.306801 7.541604 8.520908 5.224149 7.564396 4.692393 3.445392 3.920161 2.174614 3.440460 1.095654 2.180793 7.812186 7.073766 7.071976 5.426471 8.911313 6.730606 8.442127 7.382254 6.712766 7.817844 9.067199 9.323753 5.815645 4.378264 4.995511 7.483105 8.394596 8.007799 5.016250 2.516867 4.348033 0.000000 6.103789 6.306712 7.715202 6.256526 8.235673 6.846280 7.745034 8.368381 6.188764 8.315673 5.443871 3.936052 3.443020 3.442544 2.181024 2.182438 1.095789 8.402708 7.979634 7.041459 5.315464 9.302247 6.986885 8.464425 7.900690 6.718947 7.443655 8.963457 9.027198 6.904790 5.175218 6.294819 8.480760 8.928516 8.862890 4.346977 4.354264 2.513480 2.514142 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:7,8,9,10,17,15,16,13,14,3,4,5,6,12,11,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1/rA:40O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;s6;s6;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5881144 0.3423615 0.2711924 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= 11026 NPrTT= 55041 LenC2= 10226 LenP2D= 33283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.996886346603 -713.952048335169 0.044838011435 -714.196909908698 -0.244861573529 -713.360494382000 0.836415526698 -714.347282729112 -0.986788347112 -714.400719446983 -0.053436717871 -714.408714682043 -0.007995235060 -714.409044484635 -0.000329802592 -714.409153151870 -0.000108667235 -714.409164222190 -0.000011070321 -714.409126019642 0.000038202548 -714.409125772460 0.000000247182 -714.409126301359 -0.000000528899 -714.409126423608 -0.000000122249 -714.409126466234 -0.000000042626 -714.409126466999 -0.000000000765 -714.409126467144 -0.000000000145 -714.409126467127 0.000000000017 -714.409126467 18 7.105849911760e+02 -4.174821789143e+03 1.492614638453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755405. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.06D+02 7.32D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 9.98D+01 1.98D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.61D-01 5.79D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 6.43D-05 6.73D-04. 55 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 6.63D-09 6.38D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 5.45D-13 7.27D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 3.47D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.360 -1.145 144.418 -1.001 7.888 152.646 345.087 -1.011 217.528 -1.493 16.090 324.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3148.900S Sun Jan 7 05:35:16 2018 -18.72261 -14.02389 -9.98997 -9.93164 -9.91909 -9.91896 -9.91315 -9.91221 -9.91189 -9.91008 -9.90983 -9.90800 -9.90224 -9.88630 -9.88282 -9.88043 -9.86984 -0.93442 -0.84278 -0.78044 -0.72881 -0.71454 -0.68907 -0.67904 -0.63643 -0.62123 -0.61238 -0.60667 -0.56129 -0.54980 -0.52406 -0.51052 -0.48218 -0.45504 -0.44196 -0.43269 -0.41173 -0.40313 -0.40020 -0.39609 -0.38638 -0.38165 -0.37733 -0.37057 -0.36701 -0.34509 -0.34386 -0.33650 -0.32845 -0.32585 -0.32320 -0.31220 -0.31142 -0.30578 -0.29600 -0.29250 -0.28944 -0.28893 -0.28127 -0.27701 -0.23136 -0.22994 -0.19382 -0.19072 -0.06177 -0.04194 -0.00196 0.06775 0.07740 0.08492 0.08906 0.09610 0.10110 0.10374 0.11328 0.11739 0.12420 0.12768 0.13351 0.13453 0.14031 0.14773 0.15007 0.15438 0.15606 0.16031 0.17533 0.17585 0.17642 0.18114 0.18428 0.19318 0.19953 0.20052 0.20882 0.21133 0.21384 0.22034 0.22674 0.23365 0.24149 0.24655 0.26139 0.26974 0.27288 0.27781 0.28597 0.28695 0.29637 0.30361 0.30988 0.31896 0.32616 0.33219 0.33784 0.34081 0.34463 0.34955 0.35706 0.36423 0.36673 0.37024 0.38012 0.38689 0.39559 0.40640 0.41123 0.41876 0.42247 0.42859 0.43325 0.43578 0.45119 0.45543 0.46918 0.47446 0.47592 0.48537 0.49634 0.51481 0.53006 0.54615 0.55507 0.56173 0.58631 0.59759 0.61369 0.62039 0.63073 0.64402 0.66440 0.67004 0.69624 0.72301 0.74460 0.78885 0.82237 0.83360 0.86770 0.88699 0.90272 0.90910 0.92300 0.92502 0.94756 0.96135 0.97438 0.99054 1.00328 1.00811 1.02866 1.03656 1.04302 1.06063 1.07052 1.10654 1.11380 1.11865 1.12630 1.13967 1.15287 1.15508 1.16352 1.17491 1.18738 1.20015 1.20697 1.24639 1.25733 1.27205 1.29490 1.31792 1.33522 1.37573 1.39419 1.47578 1.50058 1.55966 1.76133 22.31090 22.48959 22.50091 22.51305 22.55359 22.58733 22.61448 22.63469 22.63845 22.64035 22.65554 22.67045 22.68738 22.69898 22.77539 31.53813 41.59618 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 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 H H H H -0.276293 -0.141923 -0.416496 -0.449273 -0.012324 -0.002456 -0.692839 -0.707249 -0.689986 -0.713605 0.105567 0.326697 -0.387166 -0.369284 -0.234513 -0.235816 -0.233024 0.221624 0.257577 0.225740 0.245432 0.191979 0.192538 0.204062 0.240532 0.212842 0.212627 0.202572 0.217277 0.209910 0.224761 0.224457 0.228117 0.203717 0.216588 0.249095 0.260218 0.228439 0.229664 0.230220 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 -0.276293 -0.141923 0.062705 0.021899 0.179654 0.190082 -0.035403 -0.074773 -0.030859 -0.065184 0.105567 0.326697 -0.138071 -0.109066 -0.006074 -0.006153 -0.002805 0.00000 -1.84691225e-01 7.37552397e-01 -1.30949760e+00 2.10359820e+02 -1.14497291e+00 1.44417780e+02 -1.00119795e+00 7.88843137e+00 1.52645537e+02 -8.9342 -7.9368 -0.0007 -0.0001 0.0004 5.6177 34.4869 40.1775 50.1605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3553 40.1407 50.1184 57.8366 87.6363 90.1362 108.9672 137.1372 173.3525 204.0840 232.9933 239.1730 252.0246 259.8882 268.4887 288.4029 323.0066 331.9860 357.4781 368.3470 378.7197 403.3639 406.6694 434.9750 487.8398 563.4828 609.7664 615.3957 639.8307 694.2119 707.3544 719.5456 769.2828 775.8733 788.5856 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