Gaussian 09 GINC-KIMIK2033 CBGUSER 000227911 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 222.1772999999999 0 1 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,13,14,3,4,15,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;;s13s15;s14s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9484.inp" -scrdir="/scratch/" chk=000227911.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 000227911 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 9 3 4 9 5 19 20 6 21 22 7 23 24 8 25 26 11 27 28 12 29 30 10 13 14 31 32 33 34 35 36 16 37 17 38 16 17 18 39 40 41 42 43 1.2226 1.4828 1.4884 1.3976 1.5389 1.1132 1.1136 1.5376 1.1104 1.1186 1.5338 1.1068 1.1076 1.534 1.1057 1.1088 1.5268 1.1083 1.1079 1.5269 1.1087 1.1075 1.4991 1.4005 1.3999 1.0961 1.096 1.0962 1.0956 1.0959 1.0965 1.3955 1.0902 1.396 1.0903 1.4052 1.4047 1.4936 1.0881 1.0881 1.0982 1.1012 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 11 11 27 6 6 6 12 12 29 1 1 2 9 9 13 7 7 7 31 31 32 8 8 8 34 34 35 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 41 41 42 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 9 9 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 2 10 10 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 17 38 38 17 18 18 15 39 39 15 40 40 41 42 43 42 43 43 117.2219 123.5684 119.1221 111.3929 108.9006 109.7086 110.3035 110.1132 106.2844 110.9786 109.349 108.5441 110.9395 109.7957 107.1266 111.0071 110.2062 109.8502 110.131 110.0368 105.467 110.8812 110.5374 109.4816 110.1583 109.9745 105.6781 111.5583 109.9073 110.0303 109.6089 109.6259 105.9548 111.573 109.7757 110.0917 109.586 109.7021 105.956 120.0956 122.7314 117.1718 119.8971 119.7661 120.2664 111.6927 111.1773 111.6418 107.3865 107.3376 107.3681 111.7387 111.1568 111.5237 107.476 107.3886 107.3264 119.8528 120.0176 120.1279 119.8419 120.0477 120.1076 119.536 120.2071 120.2502 120.2428 119.7528 120.0025 120.2544 119.7215 120.0222 112.4485 110.5236 112.4663 107.0542 106.9845 107.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 2 2 9 9 14 14 9 9 13 13 10 10 37 37 10 10 38 38 17 17 18 18 16 16 18 18 16 16 16 17 17 17 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 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 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 1 10 1 10 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 14 13 14 16 37 16 37 17 38 17 38 15 39 15 39 15 40 15 40 13 39 13 39 14 40 14 40 41 42 43 41 42 43 -87.3172 34.5559 150.499 89.242 -148.885 -32.9418 -82.8923 39.8126 156.3641 100.3894 -136.9057 -20.3542 -176.5172 3.881 -0.0198 -179.6215 177.8077 55.5192 -60.2657 56.7511 -65.5374 178.6777 -60.2424 177.4691 61.6842 178.8423 56.377 -59.6392 57.0624 -65.4029 178.5808 -61.1565 176.3782 60.3619 -179.8585 58.3487 -57.9591 -57.5263 -179.3191 64.3731 58.3238 -63.469 -179.7768 -179.8659 58.451 -57.8172 -57.1805 -178.8636 64.8682 58.9056 -62.7775 -179.0457 60.0644 179.9981 -60.1259 -177.9705 -58.0368 61.8392 -62.0682 57.8655 177.7415 60.2632 -179.6722 -59.9424 -177.944 -57.8794 61.8504 -62.0098 58.0548 177.7846 -92.8028 84.1521 86.7876 -96.2575 177.7541 -1.7669 0.8146 -178.7064 -177.8052 1.5863 -0.8617 178.5298 -0.2701 -179.7724 179.2504 -0.252 0.3646 179.8688 -179.0265 0.4777 -0.2223 179.2788 -179.2844 0.2167 0.1749 -179.3277 179.2366 -0.2661 -30.4837 89.0871 -151.3391 150.461 -89.9683 29.6056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11087 LenP2D= 34812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00255 0.00265 0.00279 0.00316 0.00327 0.00405 0.00410 0.00647 0.00726 0.01044 0.01548 0.01745 0.01946 0.02044 0.02076 0.02105 0.02115 0.02124 0.02210 0.02980 0.03516 0.03523 0.03534 0.03558 0.04145 0.04622 0.04659 0.04744 0.04821 0.04832 0.04881 0.05314 0.05427 0.05493 0.05500 0.05561 0.05575 0.07153 0.07276 0.08155 0.08240 0.08327 0.08362 0.09180 0.09523 0.12094 0.12182 0.12192 0.12247 0.12707 0.13170 0.15145 0.15915 0.15976 0.15995 0.15997 0.16000 0.16001 0.16005 0.16008 0.16019 0.16028 0.16056 0.16116 0.20769 0.21894 0.21929 0.21972 0.22063 0.22397 0.22501 0.23043 0.23343 0.24310 0.24469 0.24946 0.25051 0.26183 0.28718 0.28786 0.29067 0.29401 0.29707 0.30071 0.31388 0.32089 0.32326 0.32472 0.32666 0.32729 0.32741 0.32790 0.32832 0.32869 0.32919 0.33009 0.33041 0.33076 0.33289 0.33585 0.33879 0.33919 0.34079 0.34112 0.34135 0.34142 0.34166 0.34573 0.34783 0.34893 0.35031 0.35191 0.36998 0.39562 0.41623 0.41803 0.45063 0.45616 0.45938 0.46717 0.55801 0.76001 RFO step: Lambda=-8.57970247D-09. 1 2 3 0.00266210 0.00000438 0.00000000 0.00000242 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.41396 2.80071 2.80752 2.63357 2.92663 2.09481 2.08067 2.92084 2.08995 2.08844 2.92114 2.09504 2.09399 2.92030 2.09654 2.09101 2.91739 2.09597 2.09690 2.91759 2.09517 2.09734 2.85404 2.68059 2.67787 2.09052 2.08884 2.09016 2.09099 2.08913 2.09004 2.66705 2.07238 2.66460 2.06950 2.68128 2.68309 2.87008 2.07287 2.07280 2.08673 2.09297 2.08676 2.04269 2.18077 2.04313 1.97566 1.88942 1.91157 1.91323 1.89935 1.87184 1.95902 1.88959 1.89241 1.92248 1.90688 1.89208 1.95485 1.91820 1.90007 1.91028 1.91626 1.86184 1.95750 1.91301 1.89313 1.91368 1.91420 1.87016 1.96640 1.90789 1.90779 1.91129 1.91129 1.85589 1.96510 1.90364 1.91222 1.91127 1.91110 1.85738 2.11487 2.08919 2.07882 2.13704 2.06979 2.07066 1.93771 1.94501 1.93690 1.88165 1.87820 1.88165 1.93832 1.94573 1.93464 1.88179 1.87874 1.88196 2.10367 2.09020 2.08880 2.10432 2.07382 2.10494 2.05897 2.11200 2.11179 2.11389 2.08528 2.08400 2.11435 2.08610 2.08267 1.94756 1.93630 1.94651 1.87196 1.88682 1.87118 -1.33058 0.79416 2.82976 1.60987 -2.54858 -0.51298 -1.82725 0.29850 2.34783 1.49930 -2.65814 -0.60882 -2.84671 0.32149 0.09369 -3.02130 3.06918 0.94178 -1.09158 0.95786 -1.16955 3.08028 -1.08430 3.07147 1.03811 -3.13346 1.01983 -1.01665 1.04285 -1.08704 -3.12352 -1.03372 3.11957 1.08309 3.13555 1.00633 -1.01848 -1.01570 3.13826 1.11346 1.02246 -1.10676 -3.13157 -3.13527 1.02259 -1.00409 -1.00577 -3.13108 1.12542 1.04326 -1.08206 -3.10875 1.04765 -3.13770 -1.04041 -3.10823 -1.01039 1.08689 -1.07952 1.01832 3.11560 1.05394 -3.13033 -1.03371 -3.10826 -1.00935 1.08728 -1.07788 1.02104 3.11766 -2.19253 0.83298 0.92285 -2.33482 3.04320 -0.06396 0.01774 -3.08941 -3.06470 0.06170 -0.03471 3.09169 0.00663 -3.12788 3.11381 -0.02070 0.02779 -3.12623 -3.09834 0.03082 -0.01400 3.12052 -3.12432 0.01020 -0.00310 -3.13229 3.10722 -0.02196 -0.52655 1.55977 -2.63877 2.64727 -1.54960 0.53504 -0.00001 -0.00002 0.00000 0.00001 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 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00012 0.00017 0.00011 0.00001 -0.00003 0.00007 0.00001 -0.00004 -0.00002 -0.00005 0.00011 -0.00021 0.00003 0.00013 -0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00006 0.00005 0.00002 -0.00006 0.00002 -0.00009 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00009 0.00005 0.00019 -0.00017 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00003 -0.00004 0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00004 -0.00067 -0.00067 -0.00067 0.00029 0.00029 0.00029 0.00397 0.00406 0.00398 0.00307 0.00316 0.00308 -0.00084 -0.00102 0.00010 -0.00008 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 0.00013 0.00012 0.00012 -0.00043 -0.00042 -0.00036 -0.00057 -0.00056 -0.00049 -0.00064 -0.00063 -0.00056 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00017 0.00013 0.00015 0.00022 0.00018 0.00021 0.00009 0.00005 0.00008 -0.00035 -0.00036 -0.00035 -0.00033 -0.00034 -0.00034 -0.00036 -0.00038 -0.00037 -0.00014 -0.00016 -0.00016 -0.00009 -0.00011 -0.00011 -0.00013 -0.00014 -0.00014 0.00038 0.00029 0.00057 0.00048 -0.00006 -0.00004 0.00004 0.00006 0.00004 0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00004 0.00001 0.00003 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00257 0.00261 0.00256 0.00258 0.00263 0.00257 2.41395 2.80064 2.80751 2.63359 2.92663 2.09482 2.08065 2.92083 2.08997 2.08839 2.92113 2.09504 2.09400 2.92030 2.09656 2.09104 2.91740 2.09598 2.09690 2.91759 2.09517 2.09734 2.85412 2.68055 2.67795 2.09053 2.08885 2.09016 2.09100 2.08913 2.09004 2.66709 2.07238 2.66456 2.06950 2.68125 2.68313 2.87007 2.07288 2.07281 2.08671 2.09297 2.08678 2.04256 2.18094 2.04324 1.97567 1.88939 1.91164 1.91324 1.89931 1.87182 1.95897 1.88970 1.89220 1.92251 1.90701 1.89205 1.95486 1.91824 1.90004 1.91026 1.91626 1.86184 1.95756 1.91306 1.89315 1.91362 1.91422 1.87007 1.96641 1.90791 1.90780 1.91128 1.91128 1.85588 1.96512 1.90366 1.91220 1.91128 1.91109 1.85736 2.11491 2.08910 2.07887 2.13723 2.06962 2.07064 1.93770 1.94500 1.93692 1.88165 1.87820 1.88165 1.93830 1.94571 1.93466 1.88180 1.87874 1.88195 2.10367 2.09029 2.08872 2.10435 2.07378 2.10495 2.05895 2.11204 2.11176 2.11392 2.08525 2.08399 2.11434 2.08610 2.08268 1.94756 1.93630 1.94649 1.87200 1.88683 1.87115 -1.33125 0.79348 2.82909 1.61017 -2.54829 -0.51268 -1.82327 0.30257 2.35181 1.50237 -2.65498 -0.60573 -2.84755 0.32046 0.09379 -3.02138 3.06925 0.94184 -1.09152 0.95795 -1.16946 3.08036 -1.08417 3.07160 1.03823 -3.13389 1.01941 -1.01701 1.04228 -1.08760 -3.12401 -1.03436 3.11894 1.08253 3.13554 1.00631 -1.01849 -1.01566 3.13830 1.11349 1.02248 -1.10675 -3.13155 -3.13511 1.02272 -1.00394 -1.00554 -3.13090 1.12563 1.04335 -1.08201 -3.10867 1.04731 -3.13806 -1.04077 -3.10856 -1.01074 1.08655 -1.07988 1.01794 3.11523 1.05380 -3.13049 -1.03387 -3.10835 -1.00946 1.08717 -1.07800 1.02090 3.11752 -2.19215 0.83327 0.92342 -2.33435 3.04314 -0.06400 0.01778 -3.08935 -3.06466 0.06172 -0.03474 3.09164 0.00659 -3.12789 3.11376 -0.02072 0.02781 -3.12625 -3.09830 0.03083 -0.01397 3.12052 -3.12427 0.01021 -0.00312 -3.13228 3.10719 -0.02196 -0.52398 1.56239 -2.63621 2.64985 -1.54697 0.53761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.013475 0.002663 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.276327e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 9 3 4 9 5 19 20 6 21 22 7 23 24 8 25 26 11 27 28 12 29 30 10 13 14 31 32 33 34 35 36 16 37 17 38 16 17 18 39 40 41 42 43 1.2774 1.4821 1.4857 1.3936 1.5487 1.1085 1.101 1.5456 1.106 1.1052 1.5458 1.1086 1.1081 1.5454 1.1094 1.1065 1.5438 1.1091 1.1096 1.5439 1.1087 1.1099 1.5103 1.4185 1.4171 1.1063 1.1054 1.1061 1.1065 1.1055 1.106 1.4113 1.0967 1.41 1.0951 1.4189 1.4198 1.5188 1.0969 1.0969 1.1042 1.1076 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 11 11 27 6 6 6 12 12 29 1 1 2 9 9 13 7 7 7 31 31 32 8 8 8 34 34 35 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 41 41 42 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 9 9 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 2 10 10 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 17 38 38 17 18 18 15 39 39 15 40 40 41 42 43 42 43 43 117.0372 124.9487 117.0629 113.197 108.2559 109.5249 109.6201 108.8247 107.2483 112.2436 108.2654 108.427 110.1499 109.2563 108.4079 112.0049 109.9048 108.8659 109.4508 109.7936 106.6758 112.1566 109.6075 108.4686 109.6461 109.6758 107.152 112.6665 109.3141 109.308 109.509 109.5091 106.3348 112.5919 109.0706 109.5622 109.5076 109.4979 106.4202 121.1732 119.7017 119.1076 122.4433 118.5903 118.6403 111.0227 111.4411 110.9762 107.8105 107.6129 107.8104 111.0573 111.4823 110.8464 107.8188 107.6438 107.8281 120.5317 119.7599 119.6792 120.5688 118.8212 120.6042 117.9704 121.0084 120.9965 121.1169 119.4775 119.4043 121.1432 119.5246 119.3284 111.587 110.9418 111.5268 107.2554 108.1067 107.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 2 2 9 9 14 14 9 9 13 13 10 10 37 37 10 10 38 38 17 17 18 18 16 16 18 18 16 16 16 17 17 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 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 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 1 10 1 10 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 14 13 14 16 37 16 37 17 38 17 38 15 39 15 39 15 40 15 40 13 39 13 39 14 40 14 40 41 42 43 41 42 -76.2364 45.5018 162.1333 92.2389 -146.0229 -29.3914 -104.6935 17.103 134.5206 85.9033 -152.3001 -34.8826 -163.1045 18.42 5.3681 -173.1075 175.8513 53.9598 -62.5431 54.8814 -67.0101 176.487 -62.1261 175.9825 59.4795 -179.5342 58.4319 -58.25 59.751 -62.2829 -178.9647 -59.2279 178.7382 62.0564 179.6539 57.6583 -58.3546 -58.195 179.8093 63.7965 58.5828 -63.4129 -179.4257 -179.638 58.5904 -57.5301 -57.6261 -179.3978 64.4817 59.7742 -61.9975 -178.118 60.0262 -179.7768 -59.6113 -178.0883 -57.8913 62.2742 -61.8517 58.3454 178.5108 60.3863 -179.3548 -59.2272 -178.0901 -57.8313 62.2964 -61.7578 58.501 178.6287 -125.6228 47.7261 52.8756 -133.7755 174.3623 -3.6644 1.0165 -177.0102 -175.5945 3.5354 -1.9888 177.141 0.38 -179.2144 178.4083 -1.1862 1.5922 -179.1199 -177.522 1.7658 -0.802 178.7927 -179.0104 0.5843 -0.1778 -179.4671 178.0308 -1.2585 -30.1688 89.3685 -151.1905 151.6771 -88.7855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85926 0.96850 0.84476 1.26552 1.10068 1.04789 0.39430 0.31217 0.30816 1.15925 0.83104 0.82267 0.69742 0.95632 1.02496 1.08270 0.09338 0.17276 0.29121 1.17433 0.81415 0.73053 0.65910 0.93685 0.82821 0.86355 0.19243 0.06399 0.12494 1.17433 0.81420 0.73117 0.64961 0.75989 0.94440 0.92414 0.03447 0.18362 0.15697 1.17429 0.81420 0.72699 0.60365 0.91445 0.86701 0.88186 0.17029 0.04162 0.13994 1.17430 0.81422 0.72779 0.59638 0.86611 0.91410 0.88145 0.04896 0.19302 0.12725 1.17428 0.81430 0.72420 0.60102 0.91197 0.86771 0.88443 0.17293 0.05740 0.13647 1.17428 0.81430 0.72414 0.60187 0.86107 0.91029 0.89189 0.06359 0.16878 0.13163 1.17443 0.81389 0.78790 0.25936 0.90845 0.82138 0.80222 0.12614 0.11626 0.14788 1.17429 0.81384 0.75603 0.40610 0.90892 0.83204 0.88968 -0.09413 0.08094 -0.08534 1.17422 0.81434 0.72626 0.67537 0.91966 0.89228 0.90755 0.22698 0.16938 0.20170 1.17423 0.81434 0.72627 0.67514 0.90851 0.91544 0.89534 0.20033 0.22087 0.17871 1.17435 0.81398 0.75211 0.53668 0.93554 0.81203 0.88268 0.12657 0.20631 0.14542 1.17436 0.81399 0.75332 0.53498 0.92307 0.80945 0.89703 0.03345 0.23491 0.21283 1.17439 0.81404 0.75998 0.36314 0.90901 0.80313 0.87941 -0.13155 0.07832 -0.11654 1.17436 0.81403 0.75198 0.53178 0.92080 0.81428 0.89467 0.06582 0.21849 0.21158 1.17436 0.81402 0.75148 0.53700 0.93044 0.81508 0.88492 0.15469 0.21828 0.12826 1.17416 0.81430 0.72460 0.72245 0.88833 0.93130 0.93060 0.15396 0.24154 0.24105 0.51281 0.28286 0.51005 0.25175 0.51430 0.28597 0.50222 0.24712 0.51422 0.28763 0.51445 0.26803 0.51579 0.29739 0.51182 0.26529 0.51397 0.28285 0.51464 0.29264 0.51351 0.28092 0.51507 0.29330 0.51489 0.27045 0.51528 0.26445 0.51462 0.26849 0.51525 0.27291 0.51537 0.26478 0.51446 0.26649 0.51818 0.23320 0.51814 0.23082 0.51984 0.24141 0.51995 0.24068 0.51275 0.26149 0.50908 0.25152 0.51282 0.26117 -0.8151 3.1062 -2.5268 4.0862 -97.3130 -115.4858 -112.0474 3.4912 -0.5355 8.5034 10.9691 -7.2037 -3.7654 3.4912 -0.5355 8.5034 -59.8578 -15.9700 -0.5679 -7.8731 -14.5287 4.6084 -18.4204 -1.4699 -18.3111 -6.0242 -5869.7456 -2495.6629 -626.9846 11.6219 62.4952 -17.3752 14.5112 20.6094 17.7570 -1427.7290 -1113.3375 -523.9463 20.9994 16.1046 8.2321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,13,14,3,4,15,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;;s13s15;s14s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327440 0.000000 3.693706 1.482070 0.000000 2.742772 1.485676 2.530924 0.000000 4.421443 2.530459 1.548705 3.246517 0.000000 3.380382 2.516898 3.504218 1.545643 4.551709 0.000000 5.900981 3.893260 2.565538 4.596704 1.545803 5.736518 0.000000 4.477622 3.887956 4.813656 2.564914 5.615602 1.545356 6.757557 0.000000 1.277414 1.393626 2.550506 2.456304 3.436979 3.263321 4.823184 4.621897 0.000000 2.413426 2.504183 3.006587 3.849896 3.865447 4.553017 4.976587 6.006732 1.510294 0.000000 6.886840 5.100402 3.947924 5.653347 2.571417 6.931095 1.543817 7.795560 5.935229 6.105444 0.000000 5.534044 5.086704 5.971852 3.945647 6.950258 2.570017 8.001232 1.543922 5.713557 6.977799 9.132528 0.000000 3.556125 3.139106 3.251041 4.518685 4.374297 4.919158 5.174124 6.454840 2.567442 1.418508 6.472482 7.222107 0.000000 2.980280 3.652830 4.105946 4.909004 4.574584 5.761067 5.640781 7.128044 2.517425 1.417070 6.519402 8.162257 2.438687 0.000000 5.073556 5.248684 5.253565 6.669419 5.917228 7.251899 6.517951 8.755187 4.371815 2.865239 7.511237 9.567190 2.464716 2.464743 0.000000 4.735487 4.508650 4.440594 5.917710 5.388102 6.315260 5.960213 7.851044 3.855316 2.457264 7.165937 8.558629 1.411343 2.814930 1.418870 0.000000 4.324505 4.875062 5.089131 6.217258 5.538494 6.989840 6.352974 8.412684 3.821672 2.455344 7.190914 9.366536 2.814578 1.410048 1.419829 2.432862 0.000000 6.549574 6.747244 6.648801 8.178404 7.244571 8.724080 7.666756 10.236000 5.889357 4.383867 8.575094 10.991114 3.858550 3.857971 1.518783 2.557382 2.558058 0.000000 4.425270 2.110614 1.108528 2.679548 2.186379 3.295345 2.770046 4.497699 3.363353 3.903741 4.221343 5.523453 3.890176 5.115575 6.058916 5.071985 6.052460 7.407481 0.000000 3.975530 2.121225 1.101044 3.437978 2.170536 4.236714 2.812413 5.663758 2.707404 2.570696 4.239980 6.697182 2.465638 3.654714 4.356356 3.490042 4.399100 5.683342 1.779029 0.000000 3.738471 2.111946 2.544704 1.105954 2.887723 2.188574 4.067928 2.815409 3.321758 4.596270 5.010688 4.250150 5.200716 5.623242 7.331006 6.566153 6.899260 8.818657 2.464402 3.613235 0.000000 2.374091 2.113432 3.328154 1.105153 3.761906 2.176481 5.228452 2.797090 2.569232 4.065411 6.094825 4.235807 4.998054 4.882598 6.927337 6.360692 6.268922 8.445379 3.684120 4.185697 1.793439 0.000000 4.533621 2.751575 2.190136 2.934256 1.108647 4.317751 2.181732 5.122025 3.780851 4.546676 2.802175 6.544900 5.204677 5.248076 6.848041 6.325682 6.349602 8.223593 2.570840 3.089498 2.307421 3.322030 0.000000 4.174593 2.800362 2.176276 3.692374 1.108093 5.100993 2.185741 6.207862 3.269515 3.499913 2.810364 7.585235 4.233742 3.887755 5.393281 5.120652 4.824980 6.695808 3.093594 2.488695 3.553077 3.953543 1.778204 0.000000 4.101207 2.762345 3.343391 2.184205 4.552889 1.109439 5.508283 2.184451 3.686226 4.740919 6.822511 2.799321 4.801081 6.073108 7.240587 6.148476 7.182872 8.657693 2.837643 3.971697 2.538877 3.093611 4.459160 5.256257 0.000000 2.900940 2.741918 3.948343 2.167250 5.122507 1.106516 6.384233 2.182655 3.008078 4.211495 7.622542 2.815577 4.569146 5.375773 6.817176 5.917298 6.562204 8.263616 3.924252 4.476665 3.089323 2.504856 5.030035 5.503964 1.783059 0.000000 6.114196 4.190760 2.786393 5.160416 2.180331 6.208065 1.109140 7.383691 4.934704 4.754722 2.181107 8.545863 4.731133 5.364717 5.845886 5.301733 5.856257 6.870859 3.069355 2.579762 4.810319 5.833044 3.095733 2.537761 5.894205 6.726711 0.000000 6.359046 4.152685 2.792045 4.643517 2.180616 5.576386 1.109631 6.492506 5.281455 5.564297 2.181475 7.631848 5.609622 6.414181 7.204043 6.466376 7.159559 8.361179 2.535933 3.157437 3.976756 5.420897 2.535675 3.098708 5.189421 6.338001 1.775883 0.000000 4.263211 4.168668 5.276519 2.790430 5.926454 2.176464 7.200270 1.108714 4.684532 6.149850 8.118270 2.180864 6.802943 7.112265 8.957184 8.194468 8.454008 10.454890 5.159540 6.147690 3.144961 2.565327 5.349815 6.364868 3.095247 2.521423 7.867795 7.067367 0.000000 5.148511 4.176568 4.836055 2.790154 5.427155 2.183685 6.424564 1.109864 5.142106 6.523659 7.354231 2.181596 6.968017 7.648889 9.287720 8.371270 8.943044 10.774739 4.390334 5.790607 2.584389 3.121121 4.795401 6.135694 2.547142 3.098277 7.161971 6.049682 1.776720 0.000000 7.005882 5.256710 4.277776 5.523803 2.839431 6.820776 2.198299 7.487466 6.184998 6.597875 1.106256 8.865610 7.095321 7.047446 8.295227 7.926080 7.867096 9.443548 4.464428 4.808581 4.741544 5.879776 2.617599 3.175453 6.797228 7.603474 3.107782 2.546187 7.749430 6.937371 0.000000 7.903222 6.031716 4.763054 6.607796 3.535276 7.799397 2.202908 8.658646 6.892894 6.954787 1.105367 9.933856 7.166779 7.374686 8.109755 7.744201 7.918406 9.055911 4.896661 4.933806 5.927496 7.123005 3.819332 3.825186 7.580322 8.516534 2.526365 2.529474 9.055013 8.164820 1.787089 0.000000 6.777986 5.282894 4.271169 5.962843 2.835388 7.345232 2.197566 8.272332 5.885441 5.923403 1.106065 9.664318 6.416912 6.098000 7.138460 7.001118 6.692516 8.144332 4.787411 4.446483 5.459184 6.258631 3.161428 2.622360 7.349421 7.928167 2.547905 3.107711 8.485064 7.927534 1.785402 1.786933 0.000000 6.046260 5.257748 5.922273 4.273263 6.987589 2.841295 7.873457 2.199018 6.013568 7.154014 9.080034 1.106505 7.197288 8.436379 9.613893 8.492168 9.564543 10.994446 5.303798 6.580416 4.468775 4.804016 6.669012 7.729271 2.617669 3.191224 8.359548 7.384384 3.107998 2.546265 8.871589 9.791352 9.699842 0.000000 6.392111 6.022793 6.898369 4.762770 7.753726 3.534586 8.788675 2.203632 6.663324 7.985458 9.825942 1.105518 8.295190 9.125067 10.623004 9.642262 10.365956 12.058945 6.433343 7.687972 4.942066 4.921886 7.233746 8.397875 3.820131 3.826344 9.411364 8.384051 2.526553 2.531196 9.457596 10.623159 10.380425 1.787505 0.000000 5.301284 5.243845 6.281525 4.267329 7.377659 2.828754 8.515157 2.195965 5.617145 6.804365 9.706741 1.106000 7.027521 7.942116 9.284125 8.307682 9.097807 10.670287 5.952382 6.890206 4.811597 4.455951 7.074853 7.906688 3.148821 2.622956 8.967695 8.237177 2.545942 3.106710 9.518559 10.543294 10.157002 1.785903 1.787204 0.000000 3.817093 2.971112 3.010562 4.208845 4.381574 4.349728 5.110189 5.887314 2.792654 2.181544 6.542049 6.524211 1.096657 3.434884 3.452588 2.174229 3.910841 4.730400 3.351883 2.313260 4.848921 4.877518 5.149499 4.515191 4.033647 4.061124 4.728243 5.329507 6.386725 6.381032 7.113381 7.192274 6.670184 6.373329 7.617482 6.369743 0.000000 2.788768 3.861789 4.487254 4.909019 4.718430 5.894057 5.913609 7.121003 2.693729 2.168789 6.614792 8.249989 3.427341 1.095130 3.457468 3.909531 2.181707 4.737686 5.543331 4.267380 5.609446 4.647361 5.212708 3.910003 6.379841 5.532432 5.800261 6.743047 6.944626 7.627771 7.017064 7.548587 6.106301 8.651412 9.136762 8.044636 4.334964 0.000000 5.647888 5.225546 5.014808 6.595166 6.046604 6.830177 6.434157 8.365580 4.735422 3.446186 7.699724 8.938480 2.172262 3.911663 2.178230 1.096916 3.429821 2.761644 5.464133 4.006223 7.200423 7.151402 7.016585 5.910335 6.506628 6.444226 5.682422 6.818657 8.815630 8.873704 8.510306 8.165677 7.624081 8.749869 10.039581 8.681235 2.494198 5.006019 0.000000 5.029053 5.782319 6.011498 7.070126 6.279442 7.917852 7.066288 9.290798 4.687856 3.444436 7.733435 10.285700 3.911432 2.171576 2.178236 3.429182 1.096878 2.761074 7.019733 5.367103 7.735222 7.006498 7.050863 5.443009 8.182672 7.478933 6.575083 7.952928 9.245250 9.819600 8.405108 8.450081 7.104158 10.543161 11.255962 9.999103 5.007659 2.508320 4.339882 0.000000 7.198530 7.088083 6.800538 8.543868 7.430945 9.032182 7.659945 10.569830 6.401582 4.904497 8.607064 11.274222 4.115813 4.617842 2.181772 2.725518 3.433858 1.104248 7.445331 5.756904 9.112850 8.935739 8.468151 6.995089 8.832088 8.635999 6.764404 8.273095 10.893542 11.057571 9.539888 8.972174 8.257494 11.170598 12.361857 10.998055 4.816768 5.575111 2.524149 3.759297 0.000000 6.846058 7.308484 7.377123 8.680112 8.087276 9.096706 8.612947 10.582655 6.337272 4.879654 9.573017 11.235271 4.352303 4.343792 2.176194 3.085499 3.081934 1.107551 8.112807 6.447547 9.413942 8.899212 9.024065 7.550891 9.063002 8.517553 7.856129 9.274826 10.768049 11.212088 10.405472 10.092707 9.154423 11.264418 12.299105 10.810959 5.175276 5.171449 3.190052 3.185916 1.780899 0.000000 7.006142 7.262434 7.123556 8.697476 7.507531 9.389820 7.883206 10.882490 6.385962 4.902817 8.616365 11.737141 4.614049 4.117560 2.181036 3.431034 2.726795 1.104267 7.962486 6.194420 9.289863 8.886976 8.477418 6.834452 9.387599 8.972351 7.086792 8.677478 11.038329 11.380860 9.498347 9.076751 8.060992 11.790537 12.785451 11.449435 5.564040 4.831057 3.758599 2.523735 1.787934 1.780403 0.000000 0.4258340 0.2179460 0.1623472 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= 221 221 222 222 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10974 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.201249920299 -753.220245552485 -0.018995632186 -753.482759849921 -0.262514297436 -752.283486350003 1.199273499918 -753.543902825054 -1.260416475051 -753.652515275163 -0.108612450109 -753.658483501972 -0.005968226809 -753.659307362767 -0.000823860795 -753.659389319700 -0.000081956932 -753.659398966678 -0.000009646978 -753.659459851350 -0.000060884672 -753.659459954954 -0.000000103604 -753.659460163893 -0.000000208939 -753.659460320195 -0.000000156302 -753.659460358257 -0.000000038062 -753.659460358988 -0.000000000731 -753.659460359152 -0.000000000164 -753.659460359175 -0.000000000023 -753.659460359 18 7.503075942012e+02 -4.370238388994e+03 1.557051121742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20679210e-01 1.22206605e+00 -9.94103265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019512902 -0.053132441 0.046803606 0.000088151 0.005359056 -0.004161774 -0.000871286 -0.005902083 0.001286228 -0.007376952 -0.004547190 0.004595342 -0.000353514 0.000192011 -0.002774255 -0.000083858 -0.001781913 0.003428926 -0.000324351 0.000382667 -0.001385093 0.000913062 -0.000192697 0.001415400 -0.004599865 0.045419802 -0.037186360 0.010525601 0.001557429 0.001633577 -0.002193086 0.005549013 -0.001634776 0.005777695 -0.001366795 0.000055081 0.004853662 -0.004190530 -0.004666373 0.000873254 0.003449105 0.006992209 -0.005966201 0.001936104 -0.003089252 -0.001125984 -0.002220433 -0.002703028 -0.002216371 0.001132540 0.002556742 -0.012248454 -0.000881827 -0.002978234 -0.001588170 -0.000616961 0.003310127 0.003539865 0.002078720 0.004211880 -0.001160345 -0.000552570 -0.002311158 -0.003047524 0.003381799 -0.008162885 0.002421978 0.000511694 -0.000823280 -0.000765491 -0.000966435 -0.002244301 0.000569705 0.002861404 -0.001261813 -0.000059109 0.000632044 0.002368684 -0.000428938 -0.001014508 0.000253818 0.001383743 -0.000229111 -0.000146522 -0.001047914 -0.000272607 -0.000031721 -0.000366458 0.001609175 -0.000217210 0.005450760 0.001548937 0.003542925 -0.002064912 0.005381552 -0.003416762 -0.004867111 -0.002420194 0.003598721 -0.001260294 0.003927382 -0.005703525 0.006698545 -0.000049463 0.001081317 -0.002268348 -0.005830037 -0.000490331 0.003199614 -0.001344033 -0.001991180 0.001673685 0.001468952 0.003124427 -0.002464661 -0.002122872 -0.004699032 -0.004484761 0.002431264 0.002369472 0.000428984 -0.001087895 -0.004219593 -0.003136558 -0.003289399 0.001153912 -0.001540691 0.003201343 0.002516064 0.053132441 0.008900390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.669247538211 -753.669265513937 -0.000017975726 -753.669265444731 0.000000069206 -753.669265538566 -0.000000093835 -753.669265552288 -0.000000013722 -753.669265554571 -0.000000002283 -753.669265554827 -0.000000000255 -753.669265554838 -0.000000000011 -753.669265555 8 7.496332184893e+02 -4.326416273983e+03 1.535571710973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718217 -14.023040 -9.986508 -9.932616 -9.920782 -9.918916 -9.914220 -9.909627 -9.905605 -9.905260 -9.903821 -9.897973 -9.896137 -9.894572 -9.889123 -9.886369 -9.885451 -9.878393 -0.931154 -0.843144 -0.780305 -0.723851 -0.713904 -0.704203 -0.675396 -0.662071 -0.649560 -0.624698 -0.582540 -0.577642 -0.549623 -0.533538 -0.525953 -0.516277 -0.487707 -0.465797 -0.431106 -0.422866 -0.418955 -0.410795 -0.407479 -0.395230 -0.385994 -0.375962 -0.374286 -0.373014 -0.365202 -0.357007 -0.350167 -0.345114 -0.341277 -0.337472 -0.324814 -0.315766 -0.312960 -0.305794 -0.303296 -0.299606 -0.295333 -0.293936 -0.290985 -0.285908 -0.284210 -0.275362 -0.227161 -0.220159 -0.193325 -0.186450 -0.053155 -0.039085 0.002356 0.074970 0.079184 0.083818 0.088409 0.091301 0.094456 0.100944 0.102599 0.107950 0.129006 0.132890 0.133212 0.139832 0.143271 0.149949 0.152249 0.155295 0.156477 0.158567 0.161786 0.167997 0.171433 0.175438 0.176329 0.178210 0.181681 0.185803 0.193612 0.197643 0.200547 0.204274 0.213207 0.216788 0.217934 0.228765 0.233708 0.241699 0.246294 0.254548 0.256292 0.260950 0.266307 0.269904 0.274367 0.279788 0.282427 0.300976 0.302615 0.311419 0.316689 0.322803 0.324469 0.326907 0.338164 0.346978 0.348363 0.352661 0.354414 0.367014 0.371422 0.373954 0.377570 0.389775 0.395925 0.409922 0.412475 0.420865 0.424452 0.428698 0.435113 0.448713 0.456237 0.462737 0.470003 0.474124 0.476531 0.489521 0.494514 0.510282 0.518057 0.530949 0.542459 0.555036 0.569916 0.591174 0.623237 0.630918 0.645991 0.656232 0.681653 0.720888 0.730713 0.754360 0.773333 0.792103 0.829828 0.852112 0.859593 0.870717 0.878277 0.893360 0.908140 0.925520 0.945000 0.952481 0.959829 0.967771 0.980953 0.989757 0.999611 1.007496 1.013525 1.037878 1.042329 1.046550 1.067194 1.079155 1.082252 1.084771 1.086257 1.095609 1.105016 1.132427 1.138755 1.147508 1.173710 1.182584 1.198973 1.203312 1.212434 1.229900 1.245765 1.275677 1.279153 1.325511 1.366532 1.391918 1.474427 1.496122 1.544369 1.743386 22.317833 22.485507 22.509194 22.521687 22.575639 22.577168 22.586600 22.604642 22.635476 22.641496 22.652617 22.663625 22.670168 22.687051 22.712502 22.787835 31.528145 41.585969 29.117610 22.046385 15.956410 15.957913 15.957931 15.956670 15.953581 15.954416 15.954866 15.954512 15.954925 15.959019 15.957698 15.956103 15.959029 15.957734 15.957705 15.957715 2.393051 2.069996 1.496184 1.363777 1.455174 1.486152 1.603560 1.436990 1.519901 1.498306 1.542832 1.466716 1.433970 1.524274 1.250938 1.277086 1.318250 1.227015 1.130990 1.219646 1.229461 1.003878 1.210124 1.141876 1.298345 1.033687 0.944917 1.189674 1.198972 1.054999 1.150936 1.407430 1.242135 1.617140 1.285224 1.190808 1.183076 1.459747 1.315252 1.227045 1.325067 1.296795 1.380632 1.221645 1.155885 1.063764 1.150137 1.375674 1.985433 2.291823 1.670932 1.372197 1.998581 1.014325 1.189267 1.397147 1.151023 1.035042 1.252085 1.333101 1.128770 1.031556 1.207360 1.181628 1.073684 1.034980 1.150772 1.310280 1.232674 1.232216 1.123227 1.163059 1.207886 1.032123 1.329857 1.049250 1.191323 1.241574 0.894550 1.250299 1.113366 0.969797 1.127794 1.360834 1.326702 1.403558 1.073138 1.474345 1.494341 1.539001 1.406528 1.428098 1.648071 1.521266 1.445311 1.259984 1.369256 1.231888 1.475469 1.399299 1.544550 1.676769 1.439232 1.556104 1.448892 1.388431 1.563904 1.506601 1.976621 1.583781 1.547107 1.617204 1.727918 1.835077 1.838079 1.973037 1.671853 2.267329 2.010965 1.733535 2.262024 2.306425 1.793731 2.258556 2.061879 1.921000 2.220922 2.061482 2.430213 2.347226 2.190980 1.821905 2.070780 1.831811 2.317328 2.263282 2.044510 2.025630 2.242986 3.421007 2.378435 2.296653 1.922247 2.245157 2.216991 2.252132 2.384343 2.402677 2.516952 2.668705 2.975065 2.934403 2.729063 2.934989 2.712144 2.952748 2.981745 3.001014 2.979832 3.031694 3.094541 2.978583 2.799145 2.889106 2.907484 2.656292 2.787363 2.704116 2.825851 2.585626 2.647970 2.709693 2.585733 2.645105 2.666064 2.764399 2.693762 2.742124 2.624736 2.571584 2.588375 2.601232 2.654322 2.687921 2.689087 2.763038 2.634818 2.727871 2.948168 2.967505 2.938182 3.308583 3.376884 5.082973 57.408859 57.414656 57.414525 57.412934 57.407950 57.404129 57.404163 57.406622 57.392859 57.387984 57.382952 57.382153 57.378145 57.379703 57.397156 57.382418 80.072310 105.843489 7.496332184893D+02 PT5383.500S Sun Jan 7 07:52:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.233664 -0.131705 -0.388075 -0.372807 -0.334299 -0.343580 -0.344716 -0.341836 0.042085 0.317621 -0.707749 -0.709172 -0.385686 -0.387404 0.466671 -0.397792 -0.408538 -0.822290 0.204334 0.238197 0.199726 0.250655 0.198150 0.217518 0.186822 0.222890 0.203190 0.192718 0.205568 0.191632 0.214656 0.220275 0.216886 0.211840 0.219855 0.219054 0.248623 0.251043 0.238751 0.239378 0.225762 0.239401 0.226012 0.00000 -9.91892 -9.91422 -9.90963 -9.90560 -9.90526 -9.90382 -9.89797 -9.89614 -9.89457 -9.88912 -9.88637 -9.88545 -9.87839 -0.93115 -0.84314 -0.78031 -0.72385 -0.71390 -0.70420 -0.67540 -0.66207 -0.64956 -0.62470 -0.58254 -0.57764 -0.54962 -0.53354 -0.52595 -0.51628 -0.48771 -0.46580 -0.43111 -0.42287 -0.41895 -0.41079 -0.40748 -0.39523 -0.38599 -0.37596 -0.37429 -0.37301 -0.36520 -0.35701 -0.35017 -0.34511 -0.34128 -0.33747 -0.32481 -0.31577 -0.31296 -0.30579 -0.30330 -0.29961 -0.29533 -0.29394 -0.29099 -0.28591 -0.28421 -0.27536 -0.22716 -0.22016 -0.19332 -0.18645 -0.05316 -0.03909 0.00236 0.07497 0.07918 0.08382 0.08841 0.09130 0.09446 0.10094 0.10260 0.10795 0.12901 0.13289 0.13321 0.13983 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85919 0.97019 0.87387 1.25411 1.09761 1.02219 0.41257 0.35080 0.30459 1.15923 0.83104 0.81958 0.71448 0.95415 1.01720 1.09531 0.08180 0.17375 0.28086 1.17432 0.81416 0.73161 0.66071 0.94526 0.81721 0.87051 0.21709 0.05163 0.13125 1.17432 0.81419 0.73296 0.64743 0.75800 0.92975 0.94676 0.03430 0.15041 0.18136 1.17431 0.81423 0.72686 0.60455 0.91708 0.85539 0.88217 0.18222 0.03816 0.13437 1.17431 0.81423 0.72725 0.60502 0.86300 0.90178 0.89032 0.05575 0.16161 0.15261 1.17430 0.81430 0.72381 0.60895 0.91385 0.85633 0.88167 0.17671 0.04734 0.13930 1.17430 0.81431 0.72387 0.60984 0.85638 0.89446 0.90065 0.07356 0.13795 0.15710 1.17450 0.81397 0.78547 0.28070 0.89263 0.80325 0.80038 0.11560 0.11726 0.12650 1.17435 0.81390 0.75338 0.44463 0.89439 0.79384 0.91792 -0.07691 0.20893 -0.22118 1.17426 0.81437 0.72484 0.68661 0.91775 0.88082 0.90170 0.23125 0.16204 0.20012 1.17426 0.81436 0.72491 0.68607 0.90389 0.89658 0.89892 0.20368 0.19473 0.20049 1.17439 0.81398 0.75148 0.55073 0.92633 0.76747 0.91786 0.12637 0.23908 0.10781 1.17440 0.81399 0.75413 0.56020 0.91400 0.74808 0.94371 0.04675 0.23283 0.19470 1.17444 0.81406 0.75944 0.39182 0.89777 0.75256 0.91444 -0.12818 0.19682 -0.21539 1.17439 0.81405 0.75080 0.54616 0.91021 0.77348 0.92888 0.06299 0.24556 0.18499 1.17439 0.81405 0.75107 0.55248 0.92404 0.76952 0.91848 0.15223 0.24401 0.08385 1.17420 0.81433 0.72361 0.72989 0.87664 0.92423 0.93032 0.15682 0.23211 0.24459 0.51437 0.28023 0.51521 0.23494 0.51663 0.28812 0.50834 0.24089 0.51376 0.29325 0.51209 0.28059 0.51333 0.30253 0.51199 0.25541 0.51368 0.28681 0.51373 0.29537 0.51332 0.28170 0.51431 0.29778 0.51078 0.27791 0.51117 0.27134 0.51057 0.27445 0.51108 0.28067 0.51134 0.27274 0.51058 0.27207 0.51601 0.23469 0.51329 0.22816 0.51624 0.25235 0.51595 0.25299 0.51013 0.26556 0.50635 0.25473 0.50988 0.26449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.277620 -0.127392 -0.413744 -0.369483 -0.329354 -0.345881 -0.336565 -0.342417 0.089730 0.296754 -0.693758 -0.697904 -0.375491 -0.382804 0.442223 -0.391515 -0.384133 -0.806731 0.205397 0.249855 0.195246 0.250766 0.192997 0.207319 0.184148 0.232607 0.199518 0.190893 0.204981 0.187911 0.211306 0.217488 0.214977 0.208250 0.215919 0.217356 0.249297 0.258545 0.231411 0.231057 0.224307 0.238912 0.225624 0.00000 -4.27362837e-01 1.12732634e+00 -1.08653769e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0862 2.8654 -2.7617 4.1252 -97.2690 -113.8278 -111.1520 6.3776 -1.8641 4.7352 10.1473 -6.4115 -3.7357 6.3776 -1.8641 4.7352 -61.4781 -18.6095 -0.7449 -7.9813 -30.3194 6.6824 -24.3107 -7.2903 -9.3601 -0.4248 -5737.7249 -3012.9627 -649.2133 -66.3789 23.0260 -180.5937 15.0459 -10.7863 36.9360 -1486.5364 -1080.2162 -628.9561 7.7079 6.7945 -35.1691 0 -753.6692656 8.617E-9 7.841E-6 7.5442582,-4.7668218,-2.7774365,4.7416255,-1.385921,3.5205279 C01 [X(C16H25N1O1)] -0.4273628 1.1273263 -1.0865377 @ -0.000005079 0.000006928 -0.000002917 -0.000015206 0.000037106 -0.000012674 0.000013275 -0.000026915 0.000004220 0.000007672 -0.000006345 0.000006834 0.000008233 -0.000003429 0.000001802 -0.000010222 0.000006178 0.000007322 0.000002712 -0.000002387 -0.000006764 0.000001368 -0.000000202 0.000003687 0.000012119 -0.000021991 0.000016627 0.000001959 0.000001255 -0.000037230 -0.000001945 0.000001766 -0.000003575 0.000003150 -0.000003344 0.000004551 0.000010011 -0.000000240 0.000015075 -0.000022563 -0.000003837 0.000009423 -0.000002997 -0.000001488 -0.000017157 -0.000008745 0.000005445 0.000006461 0.000013643 0.000001627 0.000011036 -0.000002546 -0.000000434 -0.000004994 -0.000000046 0.000002372 -0.000004215 -0.000001686 0.000000824 0.000006974 -0.000001264 -0.000002393 0.000002016 -0.000003465 0.000001887 0.000000507 -0.000002852 0.000007805 -0.000001242 -0.000001183 0.000000066 -0.000002753 0.000001968 -0.000001425 0.000000016 0.000001663 -0.000001127 0.000003339 0.000000376 0.000000954 -0.000002789 0.000000906 -0.000001222 -0.000003506 -0.000000688 -0.000000252 0.000003834 0.000000885 -0.000000274 0.000003742 0.000001981 0.000000141 -0.000001763 0.000001652 0.000000659 -0.000005803 -0.000000960 0.000001597 -0.000004339 -0.000000339 -0.000000923 0.000003384 0.000000297 -0.000000662 0.000006183 -0.000000667 -0.000002206 0.000005836 -0.000003096 0.000000501 -0.000003817 0.000001623 0.000003517 -0.000000195 0.000001418 -0.000001753 -0.000003030 -0.000003316 0.000001247 -0.000001016 0.000003708 -0.000003860 -0.000003652 -0.000001738 0.000000172 0.000003370 -0.000000015 0.000004663 -0.000002809 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,13,14,3,4,15,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;;s13s15;s14s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000227911 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,13,14,3,4,15,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;;s13s15;s14s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25183.inp" -scrdir="/scratch/" chk=000227911-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 000227911 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000052 0.130468 0.026436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.909004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.5420844293 230 532 230 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,13,14,3,4,15,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;;s13s15;s14s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327440 0.000000 3.693705 1.482070 0.000000 2.742772 1.485675 2.530923 0.000000 4.421443 2.530459 1.548705 3.246517 0.000000 3.380382 2.516897 3.504217 1.545644 4.551708 0.000000 5.900981 3.893260 2.565538 4.596704 1.545804 5.736518 0.000000 4.477622 3.887957 4.813657 2.564915 5.615602 1.545357 6.757558 0.000000 1.277414 1.393626 2.550506 2.456305 3.436978 3.263322 4.823184 4.621898 0.000000 2.413426 2.504183 3.006586 3.849895 3.865447 4.553017 4.976586 6.006732 1.510294 0.000000 6.886840 5.100403 3.947925 5.653347 2.571417 6.931095 1.543817 7.795561 5.935229 6.105443 0.000000 5.534043 5.086703 5.971852 3.945647 6.950258 2.570017 8.001231 1.543921 5.713557 6.977798 9.132528 0.000000 3.556125 3.139106 3.251041 4.518685 4.374296 4.919158 5.174124 6.454841 2.567442 1.418509 6.472481 7.222107 0.000000 2.980280 3.652829 4.105945 4.909003 4.574583 5.761067 5.640780 7.128044 2.517424 1.417070 6.519401 8.162256 2.438687 0.000000 5.073556 5.248684 5.253564 6.669418 5.917228 7.251898 6.517951 8.755187 4.371814 2.865239 7.511237 9.567189 2.464716 2.464743 0.000000 4.735487 4.508651 4.440594 5.917710 5.388101 6.315260 5.960212 7.851044 3.855316 2.457264 7.165937 8.558628 1.411343 2.814930 1.418870 0.000000 4.324506 4.875062 5.089131 6.217258 5.538494 6.989840 6.352974 8.412685 3.821672 2.455345 7.190914 9.366536 2.814578 1.410048 1.419829 2.432862 0.000000 6.549574 6.747244 6.648801 8.178404 7.244570 8.724080 7.666755 10.236000 5.889357 4.383867 8.575093 10.991114 3.858550 3.857971 1.518783 2.557382 2.558057 0.000000 4.425270 2.110614 1.108529 2.679548 2.186380 3.295345 2.770046 4.497700 3.363353 3.903741 4.221344 5.523453 3.890176 5.115574 6.058916 5.071984 6.052460 7.407480 0.000000 3.975531 2.121225 1.101044 3.437978 2.170535 4.236714 2.812413 5.663758 2.707404 2.570697 4.239980 6.697182 2.465638 3.654714 4.356356 3.490041 4.399100 5.683342 1.779029 0.000000 3.738472 2.111946 2.544703 1.105954 2.887722 2.188574 4.067928 2.815410 3.321758 4.596270 5.010688 4.250150 5.200716 5.623241 7.331006 6.566153 6.899261 8.818657 2.464402 3.613235 0.000000 2.374091 2.113431 3.328153 1.105153 3.761905 2.176481 5.228452 2.797091 2.569233 4.065410 6.094824 4.235807 4.998054 4.882598 6.927336 6.360691 6.268922 8.445379 3.684120 4.185697 1.793439 0.000000 4.533622 2.751575 2.190137 2.934256 1.108647 4.317751 2.181733 5.122026 3.780852 4.546676 2.802175 6.544900 5.204677 5.248076 6.848042 6.325682 6.349603 8.223594 2.570841 3.089499 2.307420 3.322030 0.000000 4.174594 2.800363 2.176276 3.692374 1.108092 5.100993 2.185740 6.207862 3.269515 3.499913 2.810364 7.585234 4.233743 3.887755 5.393282 5.120652 4.824981 6.695808 3.093594 2.488695 3.553077 3.953542 1.778204 0.000000 4.101207 2.762345 3.343391 2.184206 4.552889 1.109439 5.508283 2.184451 3.686226 4.740919 6.822511 2.799320 4.801081 6.073107 7.240587 6.148476 7.182872 8.657693 2.837643 3.971697 2.538878 3.093612 4.459160 5.256257 0.000000 2.900940 2.741917 3.948342 2.167250 5.122507 1.106516 6.384233 2.182655 3.008078 4.211495 7.622541 2.815577 4.569146 5.375773 6.817175 5.917298 6.562204 8.263616 3.924251 4.476664 3.089323 2.504857 5.030035 5.503964 1.783058 0.000000 6.114197 4.190761 2.786394 5.160416 2.180331 6.208065 1.109140 7.383692 4.934704 4.754722 2.181108 8.545863 4.731133 5.364717 5.845886 5.301733 5.856257 6.870859 3.069355 2.579762 4.810319 5.833044 3.095733 2.537762 5.894206 6.726711 0.000000 6.359047 4.152686 2.792046 4.643518 2.180617 5.576386 1.109631 6.492506 5.281455 5.564298 2.181475 7.631849 5.609622 6.414180 7.204044 6.466375 7.159559 8.361179 2.535933 3.157437 3.976756 5.420897 2.535675 3.098708 5.189421 6.338001 1.775883 0.000000 4.263210 4.168668 5.276518 2.790430 5.926454 2.176464 7.200270 1.108714 4.684532 6.149849 8.118270 2.180864 6.802943 7.112264 8.957184 8.194468 8.454008 10.454890 5.159540 6.147690 3.144962 2.565328 5.349815 6.364868 3.095247 2.521423 7.867796 7.067368 0.000000 5.148511 4.176568 4.836055 2.790154 5.427154 2.183685 6.424563 1.109865 5.142107 6.523659 7.354231 2.181596 6.968017 7.648888 9.287720 8.371270 8.943045 10.774739 4.390333 5.790608 2.584389 3.121121 4.795401 6.135693 2.547142 3.098277 7.161971 6.049682 1.776720 0.000000 7.005882 5.256710 4.277776 5.523803 2.839431 6.820776 2.198299 7.487466 6.184998 6.597874 1.106257 8.865609 7.095321 7.047445 8.295226 7.926079 7.867096 9.443547 4.464428 4.808580 4.741543 5.879775 2.617598 3.175452 6.797227 7.603474 3.107782 2.546187 7.749429 6.937370 0.000000 7.903222 6.031716 4.763055 6.607795 3.535276 7.799397 2.202908 8.658646 6.892894 6.954786 1.105367 9.933856 7.166779 7.374685 8.109755 7.744200 7.918406 9.055910 4.896661 4.933805 5.927495 7.123005 3.819332 3.825185 7.580322 8.516533 2.526365 2.529474 9.055013 8.164820 1.787089 0.000000 6.777986 5.282895 4.271169 5.962842 2.835388 7.345232 2.197566 8.272333 5.885441 5.923403 1.106064 9.664318 6.416912 6.098000 7.138460 7.001118 6.692517 8.144332 4.787411 4.446483 5.459184 6.258631 3.161428 2.622360 7.349421 7.928167 2.547905 3.107711 8.485064 7.927534 1.785402 1.786932 0.000000 6.046260 5.257747 5.922272 4.273263 6.987588 2.841295 7.873456 2.199017 6.013568 7.154013 9.080034 1.106505 7.197288 8.436378 9.613892 8.492168 9.564543 10.994446 5.303797 6.580416 4.468775 4.804016 6.669011 7.729270 2.617668 3.191224 8.359547 7.384383 3.107998 2.546265 8.871588 9.791352 9.699841 0.000000 6.392111 6.022793 6.898369 4.762770 7.753725 3.534586 8.788675 2.203632 6.663325 7.985458 9.825943 1.105518 8.295190 9.125066 10.623004 9.642262 10.365956 12.058945 6.433342 7.687972 4.942066 4.921887 7.233745 8.397874 3.820130 3.826344 9.411364 8.384051 2.526554 2.531197 9.457595 10.623159 10.380425 1.787505 0.000000 5.301284 5.243844 6.281524 4.267329 7.377658 2.828754 8.515156 2.195964 5.617145 6.804365 9.706741 1.106000 7.027521 7.942116 9.284125 8.307682 9.097808 10.670287 5.952381 6.890206 4.811597 4.455951 7.074853 7.906688 3.148821 2.622957 8.967695 8.237177 2.545942 3.106710 9.518558 10.543293 10.157002 1.785902 1.787203 0.000000 3.817093 2.971112 3.010561 4.208845 4.381573 4.349728 5.110188 5.887315 2.792654 2.181544 6.542049 6.524211 1.096657 3.434884 3.452588 2.174229 3.910841 4.730401 3.351883 2.313260 4.848921 4.877518 5.149500 4.515191 4.033647 4.061124 4.728242 5.329507 6.386725 6.381032 7.113380 7.192273 6.670184 6.373329 7.617482 6.369743 0.000000 2.788769 3.861789 4.487254 4.909019 4.718430 5.894057 5.913608 7.121004 2.693729 2.168790 6.614792 8.249989 3.427342 1.095130 3.457468 3.909532 2.181708 4.737686 5.543331 4.267380 5.609446 4.647361 5.212708 3.910003 6.379842 5.532432 5.800261 6.743047 6.944626 7.627771 7.017064 7.548586 6.106301 8.651412 9.136762 8.044636 4.334965 0.000000 5.647888 5.225546 5.014808 6.595166 6.046604 6.830177 6.434156 8.365580 4.735421 3.446186 7.699723 8.938480 2.172262 3.911662 2.178230 1.096915 3.429820 2.761644 5.464132 4.006223 7.200422 7.151402 7.016586 5.910335 6.506628 6.444225 5.682422 6.818657 8.815629 8.873704 8.510306 8.165676 7.624081 8.749868 10.039580 8.681235 2.494198 5.006019 0.000000 5.029054 5.782320 6.011498 7.070126 6.279442 7.917852 7.066289 9.290798 4.687856 3.444436 7.733435 10.285700 3.911432 2.171577 2.178237 3.429183 1.096878 2.761074 7.019733 5.367104 7.735222 7.006498 7.050864 5.443010 8.182673 7.478933 6.575084 7.952929 9.245250 9.819600 8.405109 8.450081 7.104159 10.543161 11.255963 9.999104 5.007660 2.508320 4.339882 0.000000 7.198531 7.088083 6.800538 8.543868 7.430945 9.032182 7.659945 10.569831 6.401582 4.904498 8.607065 11.274223 4.115813 4.617843 2.181773 2.725519 3.433858 1.104248 7.445331 5.756905 9.112850 8.935739 8.468152 6.995090 8.832088 8.635999 6.764404 8.273096 10.893542 11.057571 9.539888 8.972174 8.257494 11.170598 12.361857 10.998056 4.816769 5.575112 2.524149 3.759297 0.000000 6.846058 7.308484 7.377123 8.680112 8.087276 9.096707 8.612947 10.582655 6.337272 4.879655 9.573017 11.235271 4.352303 4.343792 2.176194 3.085500 3.081933 1.107551 8.112806 6.447547 9.413942 8.899212 9.024065 7.550892 9.063002 8.517552 7.856129 9.274826 10.768049 11.212088 10.405471 10.092707 9.154423 11.264418 12.299106 10.810960 5.175277 5.171449 3.190052 3.185916 1.780899 0.000000 7.006142 7.262434 7.123556 8.697476 7.507531 9.389820 7.883205 10.882490 6.385962 4.902818 8.616365 11.737141 4.614049 4.117560 2.181036 3.431034 2.726794 1.104267 7.962486 6.194420 9.289863 8.886976 8.477418 6.834453 9.387600 8.972351 7.086792 8.677478 11.038329 11.380860 9.498346 9.076751 8.060992 11.790537 12.785451 11.449436 5.564040 4.831057 3.758599 2.523735 1.787934 1.780403 0.000000 C16H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,13,14,3,4,15,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;;s13s15;s14s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4258340 0.2179460 0.1623472 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= 12561 NPrTT= 62581 LenC2= 10974 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.225245852407 -753.179829996268 0.045415856139 -753.446234101293 -0.266404105025 -752.556329820135 0.889904281158 -753.603128223438 -1.046798403303 -753.658802028274 -0.055673804836 -753.668524676146 -0.009722647873 -753.668957312717 -0.000432636571 -753.669099663231 -0.000142350514 -753.669114422723 -0.000014759491 -753.669363636392 -0.000249213669 -753.669363219125 0.000000417267 -753.669363873932 -0.000000654807 -753.669363940165 -0.000000066233 -753.669363979687 -0.000000039523 -753.669363981203 -0.000000001516 -753.669363981284 -0.000000000081 -753.669363981283 0.000000000001 -753.669363981 18 7.496327581696e+02 -4.326415506466e+03 1.535571299886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038481. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.28D+02 8.52D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.07D+01 2.22D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.57D-01 5.46D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 5.53D-05 9.84D-04. 58 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 3.56D-09 7.58D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.66D-13 6.28D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.19D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.988 6.602 156.297 3.321 -2.574 161.885 366.298 15.450 234.445 7.188 -22.712 330.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3100.200S Sun Jan 7 08:05:37 2018 -18.71822 -14.02306 -9.98651 -9.93262 -9.92079 -9.91892 -9.91422 -9.90964 -9.90562 -9.90526 -9.90382 -9.89798 -9.89614 -9.89457 -9.88913 -9.88637 -9.88545 -9.87840 -0.93116 -0.84315 -0.78031 -0.72385 -0.71391 -0.70421 -0.67540 -0.66207 -0.64956 -0.62470 -0.58254 -0.57765 -0.54963 -0.53354 -0.52595 -0.51628 -0.48771 -0.46580 -0.43111 -0.42287 -0.41896 -0.41080 -0.40748 -0.39524 -0.38600 -0.37596 -0.37429 -0.37302 -0.36520 -0.35701 -0.35017 -0.34512 -0.34128 -0.33747 -0.32482 -0.31577 -0.31296 -0.30580 -0.30330 -0.29961 -0.29533 -0.29394 -0.29099 -0.28591 -0.28421 -0.27536 -0.22717 -0.22016 -0.19333 -0.18645 -0.05316 -0.03909 0.00235 0.07496 0.07918 0.08381 0.08840 0.09129 0.09445 0.10094 0.10260 0.10795 0.12900 0.13289 0.13321 0.13983 0.14326 0.14994 0.15224 0.15529 0.15648 0.15857 0.16178 0.16800 0.17142 0.17543 0.17632 0.17820 0.18168 0.18580 0.19360 0.19763 0.20055 0.20427 0.21320 0.21679 0.21791 0.22876 0.23370 0.24169 0.24630 0.25455 0.25629 0.26094 0.26630 0.26991 0.27436 0.27979 0.28242 0.30095 0.30260 0.31141 0.31668 0.32279 0.32446 0.32690 0.33816 0.34697 0.34836 0.35262 0.35442 0.36700 0.37141 0.37394 0.37756 0.38977 0.39591 0.40995 0.41244 0.42083 0.42445 0.42868 0.43513 0.44870 0.45623 0.46272 0.47000 0.47413 0.47653 0.48950 0.49450 0.51028 0.51797 0.53092 0.54248 0.55503 0.56990 0.59117 0.62320 0.63092 0.64598 0.65621 0.68158 0.72087 0.73071 0.75433 0.77333 0.79208 0.82982 0.85211 0.85958 0.87071 0.87827 0.89335 0.90814 0.92551 0.94499 0.95248 0.95982 0.96776 0.98095 0.98975 0.99961 1.00748 1.01351 1.03787 1.04231 1.04653 1.06719 1.07916 1.08225 1.08477 1.08625 1.09560 1.10501 1.13236 1.13875 1.14751 1.17371 1.18259 1.19897 1.20331 1.21243 1.22990 1.24575 1.27568 1.27915 1.32547 1.36653 1.39191 1.47443 1.49612 1.54437 1.74338 22.31783 22.48550 22.50919 22.52168 22.57563 22.57716 22.58659 22.60464 22.63547 22.64149 22.65261 22.66362 22.67016 22.68704 22.71249 22.78783 31.52812 41.58596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.277601 -0.127389 -0.413793 -0.369563 -0.329349 -0.345993 -0.336552 -0.342471 0.089649 0.296737 -0.693812 -0.697918 -0.375560 -0.382847 0.442163 -0.391464 -0.384041 -0.806685 0.205404 0.249911 0.195304 0.250786 0.193008 0.207327 0.184196 0.232681 0.199530 0.190901 0.205006 0.187940 0.211318 0.217494 0.214991 0.208258 0.215924 0.217364 0.249332 0.258564 0.231396 0.231038 0.224301 0.238901 0.225613 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 C C C C C C C C C C C C C C C C -0.277601 -0.127389 0.041522 0.076527 0.070986 0.070885 0.053878 0.050476 0.089649 0.296737 -0.050009 -0.056371 -0.126228 -0.124283 0.442163 -0.160068 -0.153003 -0.117871 0.00000 -3.02361501e-01 1.19029675e+00 -1.06093104e+00 2.38988407e+02 6.60242522e+00 1.56297412e+02 3.32072214e+00 -2.57421647e+00 1.61884782e+02 -0.0009 -0.0009 -0.0007 5.4872 7.2439 7.7911 10.4708 18.8354 26.6721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1085 18.4784 26.5145 36.3044 55.4020 65.5960 74.4504 79.1715 92.0642 109.0430 123.0352 144.4290 171.4435 205.1686 227.6383 229.8122 240.4258 263.0097 293.7539 304.6456 343.7517 374.1145 397.6052 400.0423 414.9827 456.6622 515.8040 562.1596 587.2980 632.2423 691.2217 703.3208 735.5496 737.2938 744.4478 789.4606 791.8886 794.3383 836.4121 856.1995 893.4930 901.0173 907.4819 926.8688 947.3595 961.9765 977.2242 988.1023 1011.1136 1013.2657 1022.9899 1047.1619 1069.1431 1074.0983 1093.2739 1099.9597 1111.2586 1114.6336 1121.9746 1187.0358 1192.7947 1199.3925 1223.1622 1231.8841 1248.2853 1269.0549 1270.2407 1286.4570 1290.1275 1294.7922 1305.5647 1313.8964 1344.0567 1347.5192 1361.2120 1363.1516 1366.9928 1390.0861 1392.3381 1397.7888 1402.3142 1406.8472 1447.3489 1468.2179 1469.4236 1470.4926 1472.1083 1473.0214 1476.6583 1477.0463 1478.1088 1480.5647 1488.3665 1489.8412 1504.8438 1546.7787 1578.9427 1620.6207 2964.1024 2964.8402 2973.3431 2974.5990 2974.9769 2975.6133 2976.7423 2987.6040 3001.6224 3007.1735 3011.0369 3038.7696 3040.7451 3057.0153 3067.6819 3071.8086 3072.2261 3074.7003 3074.9918 3085.3112 3090.8184 3115.1093 3123.1445 3139.0030 3156.0662 1.0185 3.4297 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