Gaussian 09 GINC-KIMIK2031 CBGUSER 000239650 EM64L-G09RevD.01 4-Feb-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 190.13389999999993 0 1 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7302.inp" -scrdir="/scratch/" chk=000239650.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 000239650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 6 7 8 15 4 6 20 5 9 10 7 16 17 8 18 12 19 11 21 22 23 24 25 26 27 13 28 29 30 31 32 14 33 34 15 35 36 1.44 1.4575 1.4699 1.3772 1.4952 1.4851 1.0263 1.5495 1.5445 1.5402 1.5322 1.1104 1.1023 1.5518 1.1169 1.5225 1.113 1.5268 1.1119 1.0945 1.0945 1.0938 1.0937 1.0946 1.0985 1.5344 1.109 1.1077 1.099 1.0974 1.0938 1.4979 1.11 1.108 1.3392 1.0839 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 6 3 3 3 5 5 9 4 4 4 7 7 16 1 1 1 3 3 8 1 1 1 5 5 12 2 2 2 6 6 11 4 4 4 22 22 23 4 4 4 25 25 26 8 8 8 13 13 28 7 7 7 30 30 31 11 11 11 14 14 33 13 13 15 2 2 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 7 15 6 20 20 5 9 10 9 10 10 7 16 17 16 17 17 3 8 18 8 18 18 5 12 19 12 19 19 6 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 35 14 36 36 114.2107 116.7446 114.9554 112.5486 110.801 107.3431 112.4115 107.0798 110.8081 109.8728 109.233 111.6962 108.3887 110.5392 108.9334 110.7095 106.3899 109.7759 104.0856 108.0131 108.7712 114.1952 111.5098 109.807 103.0476 107.2228 113.2473 111.3951 111.6203 101.7829 111.93 105.6913 112.5748 111.9679 112.2252 111.6128 111.1646 112.218 107.0358 107.3562 107.1762 111.3881 111.9845 110.8993 107.6053 107.7746 106.9678 110.0691 109.1776 110.2776 111.657 109.9463 105.6278 110.9769 110.8847 111.7497 106.4163 108.2094 108.4041 110.6249 110.4528 109.7888 109.5957 110.2986 105.9801 121.485 116.6488 121.8653 125.0652 106.782 128.1495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 7 6 6 6 15 15 15 8 8 6 6 6 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 4 4 4 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 5 5 5 19 19 19 2 2 2 6 6 6 21 21 21 8 8 8 28 28 28 29 29 29 11 11 33 33 34 34 13 13 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 14 6 6 6 7 7 7 8 8 8 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 3 8 18 5 12 19 6 11 21 14 36 5 9 10 5 9 10 1 8 18 1 8 18 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 12 19 1 12 19 1 12 19 2 11 21 2 11 21 2 11 21 30 31 32 30 31 32 30 31 32 13 28 29 13 28 29 13 28 29 14 33 34 14 33 34 14 33 34 15 35 15 35 15 35 2 36 2 36 -56.9629 -173.2439 68.1294 57.1781 178.1155 -63.9921 156.5044 36.0586 -86.3964 -7.1777 173.4307 -54.1033 67.9938 -172.0407 177.7749 -60.128 59.8374 56.3958 169.6837 -65.0582 -174.6109 -61.323 63.9351 52.4041 -67.6134 176.149 -70.6864 169.296 53.0585 168.5115 48.494 -67.7435 57.5149 176.9414 -63.0445 177.6256 -62.9479 57.0661 -61.1941 58.2325 178.2465 171.5897 -67.8519 51.557 55.3165 175.8748 -64.7162 -66.4305 54.1279 173.5368 -54.5435 -169.1181 64.0837 65.1535 -49.421 -176.2193 -178.1924 67.2331 -59.5652 -165.6745 -45.6815 81.8649 77.3439 -162.6632 -35.1167 -49.4701 70.5229 -161.9307 -57.044 61.0063 -177.9266 61.5187 179.5691 -59.3639 -171.8019 -53.7516 67.3154 -55.9426 -178.8345 65.5353 -169.8825 67.2255 -48.4046 62.7073 -60.1847 -175.8148 46.7625 -74.7595 168.7241 168.1863 46.6642 -69.8521 -74.9128 163.5652 47.0489 -19.8511 159.7999 102.1752 -78.1738 -141.5129 38.1381 -1.1143 178.1449 179.253 -1.4878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8175 LenP2D= 26945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.70D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00239 0.00323 0.00464 0.00506 0.00539 0.00687 0.00830 0.01064 0.01487 0.01616 0.01923 0.02644 0.03146 0.03571 0.03632 0.03772 0.04261 0.04327 0.04646 0.04719 0.04750 0.04986 0.05196 0.05310 0.05361 0.05463 0.05515 0.05541 0.05603 0.05680 0.05716 0.05878 0.06864 0.07914 0.07963 0.07977 0.08323 0.08652 0.08817 0.09088 0.09127 0.10798 0.11526 0.13252 0.14049 0.14613 0.14905 0.15927 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16028 0.16038 0.16099 0.16588 0.18525 0.18590 0.18885 0.20213 0.20829 0.22883 0.24809 0.26831 0.27660 0.28144 0.28541 0.28568 0.28799 0.29022 0.30331 0.31788 0.31892 0.32282 0.32408 0.32453 0.32569 0.32608 0.32742 0.32809 0.32857 0.33445 0.33802 0.33863 0.33994 0.34280 0.34293 0.34329 0.34383 0.34398 0.34448 0.35320 0.35508 0.35582 0.35786 0.38857 0.43132 0.47119 0.55142 RFO step: Lambda=-5.52905183D-07. 1 2 3 0.00149481 0.00000150 0.00000000 0.00000364 0.00000348 0.00000348 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.77963 2.80825 2.82837 2.65738 2.81475 2.75964 1.94245 2.94620 2.94933 2.91934 2.92089 2.09079 2.09361 2.89882 2.12237 2.88944 2.10703 2.90226 2.09336 2.09015 2.09052 2.08841 2.08904 2.09271 2.08610 2.92689 2.08502 2.09256 2.08704 2.08585 2.08849 2.86991 2.09689 2.09245 2.56900 2.06956 2.06715 1.92155 1.99911 2.02860 2.00773 1.96010 1.85369 1.97336 1.87623 1.94119 1.91222 1.90514 1.97597 1.88913 1.91376 1.88461 1.90906 1.88915 1.92318 1.85894 1.86982 1.92271 1.97995 1.90465 1.91943 1.85426 1.87911 1.97641 1.91440 1.91709 1.82713 1.93809 1.87138 1.99275 1.89408 1.93380 1.92206 1.93535 1.95971 1.88471 1.87929 1.88009 1.93696 1.93473 1.92098 1.88183 1.90054 1.88749 1.92154 1.89284 1.89985 1.95193 1.91653 1.87995 1.92346 1.92898 1.92959 1.88957 1.89582 1.89549 1.92283 1.92374 1.91616 1.93135 1.91749 1.85108 2.12982 2.09054 2.06220 2.18177 1.92870 2.17270 -1.05037 -3.13562 1.11110 1.00944 -3.12873 -1.07567 2.89345 0.73491 -1.37990 -0.17819 2.96851 -0.93378 1.19976 -2.97949 3.00727 -1.14237 0.96156 1.05951 3.10559 -1.03670 -2.86051 -0.81443 1.32647 0.86385 -1.22477 3.00102 -1.28998 2.90458 0.84719 2.88539 0.79676 -1.26063 1.04677 3.13178 -1.04721 3.13060 -1.06759 1.03662 -1.04061 1.04439 -3.13459 3.07106 -1.12142 0.96595 1.06390 -3.12858 -1.04121 -1.06564 1.02506 3.11243 -0.94708 -3.01848 1.11637 1.14414 -0.92726 -3.07559 -3.08686 1.12493 -1.02341 3.09187 -1.06831 1.09794 1.00632 3.12933 -0.98761 -1.17822 0.94478 3.11104 -1.07230 1.01560 3.11484 1.03640 3.12429 -1.05966 -3.09994 -1.01205 1.08719 -1.05618 3.08622 1.04545 -3.11683 1.02557 -1.01520 1.02155 -1.11924 3.12317 0.79468 -1.34162 2.90866 2.90030 0.76400 -1.26890 -1.29686 2.85002 0.81712 -0.26223 2.84082 1.86958 -1.31056 -2.37542 0.72763 -0.06494 3.07084 3.11460 -0.03281 0.00005 -0.00019 -0.00011 0.00002 -0.00018 -0.00015 -0.00002 0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00008 0.00001 0.00004 0.00003 -0.00010 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00008 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00008 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 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0.00130 0.00121 0.00103 0.00158 0.00148 0.00127 0.00182 0.00173 -0.00057 -0.00050 -0.00042 -0.00100 -0.00092 -0.00084 -0.00115 -0.00108 -0.00100 0.00041 0.00000 0.00028 -0.00013 0.00029 -0.00012 -0.00050 -0.00011 -0.00009 0.00030 0.00054 -0.00059 -0.00032 0.00003 -0.00089 -0.00079 -0.00019 0.00002 0.00028 0.00002 -0.00006 0.00008 -0.00010 -0.00012 -0.00004 0.00019 0.00008 -0.00023 0.00002 0.00002 -0.00002 0.00007 -0.00003 -0.00004 0.00003 -0.00037 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00014 0.00004 0.00003 -0.00013 -0.00008 -0.00004 0.00020 0.00053 0.00063 0.00050 0.00073 -0.00013 -0.00036 0.00039 -0.00029 0.00028 0.00015 -0.00040 0.00021 -0.00002 0.00029 -0.00011 0.00006 0.00038 -0.00014 0.00011 -0.00024 0.00037 -0.00051 0.00023 -0.00027 0.00021 -0.00003 -0.00004 -0.00008 -0.00072 0.00062 -0.00004 -0.00021 0.00004 0.00027 -0.00004 0.00015 -0.00007 0.00007 -0.00005 -0.00006 -0.00030 0.00015 0.00026 -0.00008 -0.00013 0.00010 0.00022 -0.00004 0.00023 -0.00046 0.00033 -0.00028 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0.00032 -0.00004 0.00005 0.00005 0.00022 -0.00001 0.00016 2.78017 2.80766 2.82804 2.65741 2.81386 2.75885 1.94227 2.94622 2.94961 2.91935 2.92084 2.09087 2.09351 2.89870 2.12233 2.88962 2.10711 2.90203 2.09338 2.09016 2.09051 2.08848 2.08902 2.09267 2.08612 2.92652 2.08501 2.09257 2.08706 2.08586 2.08848 2.87005 2.09693 2.09248 2.56887 2.06949 2.06710 1.92175 1.99964 2.02923 2.00823 1.96082 1.85356 1.97300 1.87661 1.94090 1.91250 1.90530 1.97557 1.88934 1.91374 1.88490 1.90895 1.88921 1.92356 1.85880 1.86994 1.92247 1.98032 1.90415 1.91966 1.85399 1.87931 1.97638 1.91436 1.91701 1.82641 1.93870 1.87135 1.99254 1.89412 1.93406 1.92202 1.93549 1.95964 1.88478 1.87925 1.88004 1.93666 1.93488 1.92124 1.88175 1.90041 1.88759 1.92176 1.89280 1.90008 1.95147 1.91686 1.87967 1.92331 1.92899 1.92968 1.88951 1.89587 1.89555 1.92349 1.92362 1.91599 1.93101 1.91748 1.85103 2.12963 2.08992 2.06301 2.18160 1.92846 2.17311 -1.04872 -3.13380 1.11352 1.00884 -3.12941 -1.07648 2.89179 0.73362 -1.38187 -0.17762 2.96894 -0.93394 1.19893 -2.98010 3.00467 -1.14565 0.95851 1.05840 3.10438 -1.03849 -2.85935 -0.81336 1.32696 0.86451 -1.22437 3.00124 -1.28861 2.90569 0.84812 2.88657 0.79768 -1.25989 1.04607 3.13121 -1.04779 3.12927 -1.06877 1.03542 -1.04168 1.04347 -3.13553 3.06971 -1.12297 0.96479 1.06235 -3.13033 -1.04257 -1.06711 1.02340 3.11116 -0.94770 -3.01889 1.11612 1.14373 -0.92747 -3.07564 -3.08709 1.12490 -1.02327 3.09131 -1.06873 1.09776 1.00552 3.12867 -0.98803 -1.17898 0.94418 3.11066 -1.07093 1.01679 3.11617 1.03784 3.12556 -1.05824 -3.09863 -1.01091 1.08847 -1.05436 3.08849 1.04795 -3.11437 1.02847 -1.01206 1.02389 -1.11644 3.12621 0.79362 -1.34262 2.90790 2.89904 0.76281 -1.26986 -1.29856 2.84839 0.81572 -0.26207 2.84107 1.86981 -1.31023 -2.37546 0.72768 -0.06489 3.07106 3.11459 -0.03265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000033 0.005080 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100537e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 6 7 8 15 4 6 20 5 9 10 7 16 17 8 18 12 19 11 21 22 23 24 25 26 27 13 28 29 30 31 32 14 33 34 15 35 36 1.4709 1.4861 1.4967 1.4062 1.4895 1.4603 1.0279 1.5591 1.5607 1.5448 1.5457 1.1064 1.1079 1.534 1.1231 1.529 1.115 1.5358 1.1078 1.1061 1.1063 1.1051 1.1055 1.1074 1.1039 1.5488 1.1033 1.1073 1.1044 1.1038 1.1052 1.5187 1.1096 1.1073 1.3595 1.0952 1.0939 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 4 4 6 3 3 3 5 5 9 4 4 4 7 7 16 1 1 1 3 3 8 1 1 1 5 5 12 2 2 2 6 6 11 4 4 4 22 22 23 4 4 4 25 25 26 8 8 8 13 13 28 7 7 7 30 30 31 11 11 11 14 14 33 13 13 15 2 2 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 7 15 6 20 20 5 9 10 9 10 10 7 16 17 16 17 17 3 8 18 8 18 18 5 12 19 12 19 19 6 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 35 14 36 36 110.0968 114.5404 116.2301 115.0342 112.3052 106.2086 113.0655 107.4999 111.2222 109.5624 109.1567 113.215 108.2394 109.6505 107.9801 109.3813 108.2405 110.1903 106.5097 107.1329 110.1634 113.4426 109.1287 109.9753 106.2415 107.6648 113.2399 109.6868 109.8411 104.687 111.0442 107.2223 114.1762 108.5225 110.7985 110.126 110.8872 112.283 107.9861 107.6757 107.7214 110.9796 110.8519 110.0641 107.8207 108.893 108.1453 110.0961 108.4519 108.8535 111.8371 109.8091 107.7131 110.2062 110.5225 110.5571 108.2642 108.6222 108.6038 110.1703 110.2219 109.7879 110.6581 109.8639 106.0593 122.0298 119.7791 118.1555 125.0062 110.5066 124.4866 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 6 6 6 15 15 15 8 8 6 6 6 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 4 4 4 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 5 5 5 19 19 19 2 2 2 6 6 6 21 21 21 8 8 8 28 28 28 29 29 29 11 11 33 33 34 34 13 13 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 6 6 6 7 7 7 8 8 8 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 8 18 5 12 19 6 11 21 14 36 5 9 10 5 9 10 1 8 18 1 8 18 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 12 19 1 12 19 1 12 19 2 11 21 2 11 21 2 11 21 30 31 32 30 31 32 30 31 32 13 28 29 13 28 29 13 28 29 14 33 34 14 33 34 14 33 34 15 35 15 35 15 35 2 36 2 -60.182 -179.6578 63.6612 57.8367 -179.263 -61.6312 165.7823 42.1075 -79.0626 -10.2098 170.0833 -53.5015 68.7412 -170.7125 172.304 -65.4533 55.0931 60.7057 177.937 -59.3985 -163.895 -46.6636 76.0009 49.4952 -70.1743 171.9459 -73.9104 166.4201 48.5402 165.3205 45.651 -72.2288 59.9758 179.4376 -60.0006 179.37 -61.1681 59.3937 -59.6227 59.8392 -179.599 175.959 -64.2526 55.3451 60.9571 -179.2546 -59.6569 -61.0568 58.7316 178.3293 -54.2636 -172.9462 63.9635 65.5543 -53.1283 -176.2186 -176.8639 64.4535 -58.6368 177.1511 -61.2096 62.9075 57.6578 179.2972 -56.5857 -67.5072 54.1322 178.2493 -61.438 58.1894 178.4669 59.3813 179.0087 -60.7138 -177.6136 -57.9862 62.2913 -60.5145 176.8272 59.8999 -178.581 58.7607 -58.1667 58.5304 -64.1279 178.9447 45.5318 -76.8693 166.654 166.1752 43.7741 -72.7026 -74.3048 163.2941 46.8174 -15.0246 162.7669 107.1191 -75.0894 -136.1013 41.6902 -3.7207 175.9462 178.4534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 190.13389999999993 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573019 0.000000 2.392943 2.930798 0.000000 2.901218 4.324807 1.495222 0.000000 2.446478 5.113755 2.453164 1.549525 0.000000 1.439959 2.345309 1.485124 2.512980 2.888056 0.000000 1.457451 4.767091 2.854251 2.550320 1.532216 2.432889 0.000000 2.359949 1.469917 2.469220 3.841330 4.222441 1.551841 3.720223 0.000000 3.671355 4.731135 2.526288 1.544508 2.546938 3.123887 3.138781 4.566821 0.000000 4.237525 5.234331 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85936 0.94011 0.92127 1.05992 1.19138 1.18459 0.27307 0.33870 0.35927 1.13228 0.85943 0.94213 0.89380 1.05607 1.25495 1.14155 0.23280 0.42912 0.32225 1.15938 0.83088 0.83053 0.81553 0.90002 0.95150 1.19215 0.08872 0.16612 0.41601 1.17442 0.81401 0.73333 0.46558 0.78517 0.88123 0.87077 -0.05769 0.00953 0.01160 1.17427 0.81412 0.72628 0.61507 0.89625 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0.51567 0.27170 0.51115 0.24635 0.50738 0.24290 0.51189 0.26558 0.51025 0.25744 0.51214 0.25538 0.51405 0.27798 0.51105 0.27223 0.51230 0.27179 0.51657 0.26448 0.51998 0.25175 1.2916 0.6531 0.4465 1.5147 -84.1162 -92.0201 -91.9696 0.2881 2.0976 -1.8829 5.2524 -2.6515 -2.6010 0.2881 2.0976 -1.8829 -35.8147 46.3018 11.8572 -7.8979 18.9498 0.5735 -13.5310 10.0084 10.7518 1.3715 -3518.4466 -954.2270 -659.8355 -57.3510 0.5345 -79.9318 198.6315 -4.5519 207.1034 -775.9835 -722.9709 -255.9263 42.0587 -5.7344 -14.1988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687719 0.000000 2.403942 2.773611 0.000000 2.963726 4.168072 1.489502 0.000000 2.483309 5.047364 2.438386 1.559064 0.000000 1.470917 2.399472 1.460340 2.504790 2.868777 0.000000 1.486060 4.822170 2.846392 2.592214 1.545670 2.423661 0.000000 2.408139 1.496707 2.455619 3.835768 4.261361 1.533988 3.749648 0.000000 3.799615 4.613934 2.544801 1.560720 2.574517 3.155412 3.234184 4.535121 0.000000 4.269506 4.994294 2.447252 1.544848 2.535771 3.801779 3.917906 4.879980 2.530772 0.000000 2.951292 2.499937 3.846141 5.077564 5.250823 2.577117 4.327996 1.535809 5.582616 6.282162 0.000000 2.411910 6.078580 4.233344 3.957246 2.567508 3.737739 1.529024 4.815022 4.647067 5.074280 5.120213 0.000000 4.360265 2.975757 4.981667 6.351943 6.626049 3.926018 5.799064 2.528294 6.923187 7.392155 1.548844 6.511881 0.000000 5.122331 2.453354 5.032161 6.472414 7.077872 4.281065 6.509945 2.827168 6.954827 7.335817 2.515448 7.459235 1.518690 0.000000 4.830728 1.406227 4.155715 5.569347 6.414679 3.690204 6.086191 2.442524 5.976867 6.321808 2.810527 7.240313 2.518828 1.359456 0.000000 2.752634 5.320568 2.741912 2.175907 1.106397 3.300599 2.160786 4.450130 3.506483 2.636999 5.503342 2.740400 6.748501 7.228720 6.627146 0.000000 3.437882 6.037171 3.405858 2.195405 1.107891 3.857827 2.180154 5.311177 2.725462 2.877074 6.236597 2.851891 7.658855 8.117815 7.422764 1.794125 0.000000 2.097213 2.692923 2.167707 2.833181 3.279208 1.123112 2.667885 2.177985 2.888444 4.267822 2.784390 4.035483 4.211488 4.522496 3.909528 3.986309 4.068343 0.000000 2.111202 4.961534 3.239015 2.874905 2.189397 2.659007 1.114991 4.050350 2.938057 4.334770 4.462425 2.176790 6.002790 6.669782 6.212545 3.087831 2.508298 2.410578 0.000000 3.300573 2.334756 1.027903 2.137983 3.382328 2.080535 3.846863 2.599824 2.872130 2.678632 4.068542 5.254465 4.992154 4.730261 3.656413 3.653729 4.267586 2.601830 4.123749 0.000000 2.655342 2.109279 2.665570 4.069817 4.375685 2.158680 4.031237 1.107758 5.074932 4.872436 2.189530 4.921438 2.770118 3.093920 2.836257 4.283144 5.478336 3.088282 4.589784 2.833144 0.000000 4.511391 4.420868 2.811985 2.201629 3.533763 3.554238 4.201456 4.703336 1.106059 2.769337 5.820512 5.669157 7.023098 6.816427 5.700232 4.345466 3.762779 3.242113 3.905663 2.728038 5.280445 0.000000 4.559048 5.715844 3.496281 2.211512 2.842448 4.146834 3.682282 5.582633 1.106257 2.782811 6.598617 4.898145 7.978853 8.055396 7.081469 3.767858 2.542928 3.882428 3.346412 3.869634 6.069230 1.789643 0.000000 3.485729 4.493725 2.844833 2.228277 2.849061 2.908517 2.946834 4.300620 1.105141 3.513342 5.085319 4.347801 6.501324 6.656485 5.803193 3.894957 3.040537 2.302438 2.321670 3.262965 5.016774 1.785212 1.785893 0.000000 4.956144 6.033913 3.422551 2.198073 2.795722 4.663079 4.296258 5.868184 2.789681 1.105473 7.206945 5.299566 8.392968 8.391952 7.381784 2.943849 2.696813 5.012035 4.635620 3.727793 5.892427 3.136898 2.584350 3.814092 0.000000 4.929985 4.837723 2.740289 2.197916 3.510888 4.157993 4.759628 5.057541 2.769298 1.107412 6.516505 6.034044 7.508081 7.226760 6.082241 3.682363 3.874211 4.534561 5.053988 2.540994 5.104858 2.546447 3.117880 3.794774 1.788224 0.000000 4.293485 5.112032 2.653651 2.185250 2.770419 3.994886 4.119061 4.871219 3.498234 1.103916 6.305177 5.089997 7.301786 7.291507 6.367110 2.412058 3.269345 4.702164 4.774948 2.926895 4.613874 3.777462 3.805649 4.374557 1.797499 1.790651 0.000000 2.584291 3.440148 4.142557 5.214941 5.054370 2.801988 3.932150 2.156094 5.821396 6.474058 1.103344 4.426308 2.210794 3.475836 3.868172 5.238276 6.002692 3.093481 4.160673 4.597709 2.532370 6.248197 6.747202 5.284437 7.321561 6.881303 6.430324 0.000000 3.329983 2.737040 4.140796 5.228118 5.485447 2.805253 4.489989 2.164263 5.417836 6.545015 1.107335 5.376173 2.188048 2.881946 3.046489 5.937550 6.370912 2.549303 4.344400 4.318363 3.093688 5.605164 6.420806 4.757535 7.411653 6.723609 6.746188 1.785219 0.000000 2.665834 6.248053 4.380701 4.228012 2.818548 4.039051 2.173518 4.927740 5.213512 5.117392 5.324411 1.104413 6.574562 7.535484 7.363615 2.534935 3.227659 4.593806 3.096056 5.390679 4.782909 6.188530 5.494423 5.086425 5.386497 6.116026 4.894614 4.588712 5.786108 0.000000 2.643067 6.241328 4.827442 4.761241 3.521603 4.016948 2.177063 4.898605 5.313868 6.005088 4.861921 1.103787 6.219815 7.321647 7.277382 3.756101 3.851536 4.184567 2.506688 5.809005 5.091219 6.294547 5.647061 4.818084 6.301488 6.900507 6.042510 4.029459 5.051269 1.789459 0.000000 3.391142 6.971705 4.909527 4.315063 2.834744 4.582128 2.178551 5.793748 4.820104 5.317733 6.141336 1.105180 7.570613 8.481157 8.191118 3.091510 2.672827 4.753821 2.535947 5.925970 5.938975 5.907404 4.821120 4.561010 5.314437 6.326581 5.424132 5.477404 6.303491 1.794624 1.793908 0.000000 4.534682 3.571945 5.275043 6.657885 6.798240 4.329838 6.015154 2.921325 7.439122 7.590358 2.195067 6.558743 1.109629 2.174104 3.167613 6.743622 7.863733 4.839530 6.399047 5.351830 2.734181 7.607728 8.467956 7.108293 8.598188 7.776706 7.339709 2.466130 3.093991 6.440688 6.286218 7.653985 0.000000 5.068832 3.890259 5.917530 7.224022 7.427749 4.740523 6.448596 3.478426 7.668641 8.355330 2.187733 7.058869 1.107279 2.162236 3.314447 7.616033 8.415515 4.845517 6.538124 5.959388 3.827774 7.784679 8.707449 7.125278 9.325500 8.484952 8.317740 2.635906 2.443468 7.196913 6.612220 8.097953 1.771192 0.000000 6.207170 3.417702 6.070475 7.517404 8.162747 5.371123 7.602541 3.917026 7.969739 8.317642 3.521331 8.526606 2.271102 1.095165 2.110110 8.291723 9.204763 5.578801 7.749658 5.692089 4.100588 7.759929 9.074553 7.677065 9.387156 8.138688 8.252902 4.420167 3.805527 8.580535 8.352902 9.557469 2.737913 2.541186 0.000000 5.721318 2.061991 4.669997 6.011796 7.045112 4.458708 6.882326 3.385989 6.310294 6.591059 3.882726 8.125212 3.541016 2.174564 1.093887 7.275404 8.012822 4.609580 6.967755 3.966481 3.729843 5.848636 7.395642 6.234971 7.644844 6.170523 6.683656 4.950110 4.000952 8.258946 8.232216 9.031153 4.151881 4.240389 2.496607 0.000000 1.0001836 0.3637217 0.2894466 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= 190 191 191 191 191 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 8778 NPrTT= 43743 LenC2= 8156 LenP2D= 26828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.68D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.803158333100 -673.900941626428 -0.097783293328 -674.118670900603 -0.217729274175 -674.125301821233 -0.006630920630 -674.141099305949 -0.015797484716 -674.142261192055 -0.001161886106 -674.142289827231 -0.000028635176 -674.142296262687 -0.000006435456 -674.142392620185 -0.000096357498 -674.142392881466 -0.000000261281 -674.142392957880 -0.000000076414 -674.142393024235 -0.000000066355 -674.142393031319 -0.000000007084 -674.142393031683 -0.000000000364 -674.142393031778 -0.000000000095 -674.142393031737 0.000000000042 -674.142393032 16 6.712468578282e+02 -3.757297154955e+03 1.319000260528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08169327e-01 2.56964673e-01 1.75666089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 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 -0.006648272 0.001469382 -0.009029707 0.012105477 -0.004831057 0.007441055 -0.001536169 0.009017067 -0.000620686 0.000784244 -0.007063209 0.001041546 0.000781824 -0.004945555 -0.004250955 -0.001142221 -0.014897186 -0.015950233 0.001496174 0.004297725 -0.005812168 0.009990385 0.005711907 0.008355448 0.001914741 0.001986300 0.001326214 -0.001480525 0.000085797 -0.004654108 0.000858258 0.008778180 -0.007206609 0.001937367 0.005612611 -0.000928179 -0.001893693 0.005629321 -0.009716950 -0.015055832 0.004269397 -0.008085543 0.000566136 -0.010589086 0.015613614 -0.002468540 0.001319043 0.001844268 0.002422307 0.001769488 0.003427389 -0.004054066 -0.002311478 0.002393487 0.004266871 0.001460557 -0.000531362 -0.001610958 -0.002832992 0.001751107 0.005054211 0.006638564 -0.000377009 -0.003090063 -0.006260144 0.003723080 0.007921251 0.001602115 0.000221724 -0.003639046 0.005978047 0.001836678 0.007670626 0.002606342 0.001062939 -0.002229876 -0.004235213 0.007071452 -0.002272619 0.000488420 -0.004121937 -0.000596154 -0.003480504 0.003011958 0.000434223 -0.002402003 0.001565579 0.000253720 -0.004876439 -0.001270562 -0.002543556 0.003659194 0.002231717 0.007079108 0.002958753 0.000421523 0.000383445 0.001239119 -0.001441089 0.000285328 -0.000627256 -0.000048767 -0.005875834 -0.004750812 0.005712316 -0.010068272 -0.002474398 0.003992767 0.015950233 0.005378474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -674.152986030736 -674.153164359668 -0.000178328931 -674.153160228774 0.000004130894 -674.153166549343 -0.000006320570 -674.153104155288 0.000062394056 -674.153104126632 0.000000028655 -674.153104380421 -0.000000253789 -674.153104777460 -0.000000397038 -674.153104799449 -0.000000021989 -674.153104799622 -0.000000000173 -674.153104799701 -0.000000000079 -674.153104799708 -0.000000000008 -674.153104800 12 6.707207289910e+02 -3.739060795037e+03 1.310200808110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.781922 -18.752701 -13.969886 -9.966081 -9.948882 -9.945375 -9.941504 -9.937555 -9.898611 -9.892341 -9.888644 -9.888222 -9.881765 -9.880719 -9.879286 -0.956463 -0.931258 -0.814579 -0.737714 -0.720629 -0.687807 -0.673782 -0.617530 -0.615494 -0.606773 -0.569909 -0.546621 -0.525669 -0.492379 -0.475059 -0.453909 -0.439369 -0.423788 -0.421105 -0.402206 -0.399016 -0.391846 -0.377326 -0.365081 -0.363177 -0.355668 -0.346071 -0.341031 -0.337087 -0.329152 -0.323663 -0.322702 -0.311694 -0.306748 -0.289767 -0.285539 -0.284279 -0.271737 -0.266129 -0.256095 -0.201891 -0.180845 -0.167341 -0.000411 0.041615 0.072304 0.091193 0.094499 0.096754 0.109029 0.115057 0.119853 0.121223 0.125800 0.129151 0.132743 0.135988 0.144421 0.145148 0.149603 0.154466 0.161844 0.170444 0.172648 0.178951 0.181611 0.185883 0.192228 0.197092 0.200454 0.209049 0.210995 0.214673 0.223623 0.225492 0.240686 0.250688 0.258210 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15.956889 15.957005 15.956021 15.955856 15.956302 15.955810 2.465982 2.374711 1.873785 1.489593 1.490335 1.658847 1.538549 1.399651 1.357290 1.625744 1.524481 1.682201 1.496590 1.287080 1.309460 1.223601 1.368465 1.328940 1.111825 1.579672 1.108845 1.058989 1.184072 1.206446 1.182591 1.300377 1.162280 1.426405 1.107816 1.304044 1.308703 1.183085 1.432967 1.206888 1.355516 1.393016 1.536643 1.499522 1.816888 1.963213 2.232560 1.696345 1.733238 1.563279 2.199658 1.336187 1.197679 1.398065 1.274710 1.230559 1.135560 1.544704 1.276695 1.308685 1.472974 1.320433 1.506696 1.079896 1.296423 1.308050 1.320223 1.330078 1.316204 1.182952 1.079476 1.409037 1.238577 0.994017 1.146230 1.438808 1.453254 1.428437 1.240224 1.566935 1.496553 1.538248 1.383877 1.966232 1.552738 2.113799 1.418367 1.394037 1.323875 1.479896 1.488805 1.475548 1.733793 1.679465 1.528266 1.493507 1.798289 1.788448 2.233308 1.589426 1.909551 1.850961 1.891064 1.753767 1.900630 2.183107 2.414551 2.134849 2.155861 1.859542 2.052928 2.168881 2.005948 2.306440 1.940954 2.244624 2.095539 2.386520 2.007525 2.053190 1.650310 2.313649 2.188508 2.240238 2.149724 2.518864 2.829799 2.676365 2.793962 2.944283 2.984967 2.919107 2.697460 2.922829 2.755842 3.121425 3.053294 2.970377 3.027397 2.866063 2.920343 2.810130 2.948087 2.592835 2.667988 2.635840 2.644811 2.637142 2.704526 2.774501 2.662170 2.817406 2.635902 2.790557 2.771191 2.762177 2.878733 2.828379 2.855160 2.770119 2.866205 3.171875 2.910641 3.124091 3.099542 3.805380 5.101777 5.258161 57.397954 57.411812 57.418094 57.408438 57.409388 57.396180 57.394335 57.392956 57.389040 57.385874 57.383058 57.380338 80.072522 105.845090 105.844525 6.707207289910D+02 PT1687.400S Sun Feb 4 13:30:36 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 O O N 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 -0.260002 -0.264379 -0.350843 0.312056 -0.433475 -0.099284 0.018316 -0.082622 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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 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 -18.78192 -18.75270 -13.96989 -9.96608 -9.94888 -9.94538 -9.94150 -9.93756 -9.89861 -9.89234 -9.88864 -9.88822 -9.88177 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-0.12619 0.43739 0.21605 0.76911 0.00822 -0.26450 0.51018 -0.07084 -0.19285 0.26988 0.52986 0.28276 -0.53061 -0.85886 -0.13993 -0.53838 -0.36304 0.60258 -0.62183 1.54516 -1.79598 -0.81089 1.36208 -0.89751 0.74259 -0.60813 0.02823 1.89888 -0.77068 0.20974 0.70714 0.76851 0.31893 -0.07681 0.02656 0.73179 0.63037 -0.10989 -0.07381 -0.79771 -0.30827 -0.17950 -0.02848 -0.28291 0.50589 -0.16123 -0.09910 -0.35796 0.40918 0.04226 -0.29569 0.80863 0.22065 1.46879 -0.65804 -1.47170 1.23533 0.24981 -1.61273 -0.00703 1.56383 0.39651 -0.66993 0.50120 0.22759 -0.28854 -0.36960 -0.14907 -2.15643 1.20609 -0.04661 0.21380 -1.40586 0.10606 -0.13209 -0.01082 -0.01080 0.01641 0.05140 -0.06328 0.00663 -0.00133 0.01154 0.01492 0.01322 -0.02041 0.00502 -0.11308 -0.02234 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85930 0.94502 0.93054 1.04360 1.21972 1.14001 0.28249 0.36965 0.34677 1.13235 0.85939 0.94390 0.91215 1.05849 1.20411 1.16144 0.27125 0.39029 0.35594 1.15928 0.83101 0.82201 0.79651 0.90631 0.96241 1.20184 0.09424 0.16372 0.43262 1.17445 0.81400 0.73324 0.47189 0.78203 0.87923 0.86482 -0.04024 -0.00173 0.00775 1.17430 0.81413 0.72632 0.61548 0.88746 0.87694 0.90050 0.17649 0.09284 0.15137 1.17445 0.81401 0.74762 0.56291 0.87072 0.82448 0.83254 0.02596 0.07026 0.13964 1.17447 0.81402 0.74383 0.53568 0.71971 0.88601 0.92627 0.01860 0.06291 0.09827 1.17447 0.81390 0.74593 0.57859 0.88911 0.84095 0.81003 0.03094 0.10948 0.08054 1.17427 0.81428 0.72452 0.69423 0.91416 0.91429 0.87395 0.22990 0.22963 0.15785 1.17427 0.81421 0.72572 0.70709 0.90522 0.87383 0.92579 0.21569 0.15933 0.24475 1.17424 0.81426 0.72211 0.62780 0.85957 0.88273 0.93576 0.05092 0.14023 0.24762 1.17423 0.81427 0.72568 0.69998 0.92031 0.91000 0.88741 0.21482 0.21435 0.17332 1.17427 0.81426 0.72400 0.64131 0.88086 0.88439 0.90555 0.11905 0.13420 0.15271 1.17436 0.81435 0.74433 0.46753 0.91896 0.84770 0.84643 0.12029 0.13523 0.15249 1.17449 0.81418 0.77098 0.43915 0.75988 0.88665 0.89112 0.04456 0.17210 0.18593 0.51066 0.27183 0.51191 0.30136 0.51339 0.30574 0.51747 0.29184 0.49590 0.22262 0.51262 0.23401 0.51033 0.27390 0.51029 0.27749 0.51298 0.27057 0.51046 0.28404 0.51067 0.28266 0.50926 0.25355 0.50969 0.23776 0.51149 0.27651 0.50851 0.26462 0.50920 0.26028 0.50926 0.28487 0.51087 0.27078 0.51183 0.27234 0.51182 0.27927 0.51520 0.25992 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N 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 -0.269532 -0.289300 -0.369954 0.314569 -0.415832 -0.062598 0.020216 -0.073930 -0.727071 -0.745917 -0.455243 -0.734360 -0.430593 -0.221665 -0.139027 0.217513 0.186724 0.180879 0.190693 0.281489 0.253371 0.215768 0.212218 0.216450 0.205496 0.206663 0.237193 0.252553 0.211999 0.226870 0.230518 0.205870 0.218350 0.215836 0.208906 0.224881 0.00000 2.98944396e-01 2.83856927e-01 2.88409479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7598 0.7215 0.7331 1.2788 -82.3394 -91.3044 -93.7432 1.0217 1.4454 -1.9660 6.7896 -2.1754 -4.6142 1.0217 1.4454 -1.9660 -44.9964 46.7266 17.7459 -12.7929 17.8127 3.0349 -12.6400 11.1053 15.2176 2.5701 -3530.7611 -990.5937 -689.3144 -79.4476 33.4503 -106.1985 206.6892 30.2931 229.3328 -769.3592 -739.9009 -266.9468 45.7448 -7.8367 -34.2858 0 -674.1531048 6.941E-9 6.055E-5 5.0479075,-1.617334,-3.4305736,0.7596222,1.0746401,-1.461651 C01 [X(C12H21N1O2)] 0.2989444 0.2838569 0.2884095 @ 0.000129526 0.000149565 -0.000057483 0.000144360 -0.000014652 -0.000097174 0.000014432 0.000182147 0.000089555 -0.000141273 -0.000130750 -0.000099107 0.000037723 0.000034978 -0.000044387 0.000140845 -0.000166924 0.000095058 -0.000151123 -0.000161652 0.000070046 -0.000134640 0.000072405 0.000010366 0.000014738 0.000046761 0.000060222 -0.000025717 -0.000041269 0.000002393 -0.000011314 -0.000084601 0.000015044 -0.000012958 0.000051594 -0.000059114 0.000126837 0.000076041 0.000039522 -0.000028387 -0.000139540 0.000039473 -0.000067595 0.000054161 -0.000008952 0.000004686 -0.000015138 -0.000007432 -0.000037937 0.000010646 0.000008843 -0.000068688 -0.000002309 0.000008826 -0.000002667 0.000021094 0.000020547 0.000016729 -0.000000796 -0.000019223 0.000017763 -0.000025863 -0.000000905 -0.000013893 -0.000004769 -0.000001970 -0.000013734 -0.000000491 -0.000003289 -0.000006581 0.000012994 0.000000057 -0.000011949 0.000015900 -0.000000019 0.000019948 0.000013288 -0.000002596 0.000012554 -0.000005624 0.000004523 -0.000025021 -0.000011131 -0.000023877 0.000014191 0.000036518 -0.000019413 -0.000010834 -0.000007906 0.000002710 0.000008946 -0.000003509 0.000007499 0.000000966 -0.000016202 0.000007544 0.000009278 -0.000014521 -0.000004901 0.000005316 0.000004726 0.000003794 0.000004299 0.000051658 -0.000031925 0.000041175 0.000013170 -0.000004254 190.13389999999993 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239650 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7873.inp" -scrdir="/scratch/" chk=000239650-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000445 0.000122 0.066101 0.017073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739428e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.9861308755 192 444 192 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687719 0.000000 2.403942 2.773611 0.000000 2.963726 4.168071 1.489502 0.000000 2.483309 5.047364 2.438386 1.559064 0.000000 1.470918 2.399472 1.460340 2.504790 2.868778 0.000000 1.486060 4.822170 2.846392 2.592214 1.545670 2.423662 0.000000 2.408140 1.496707 2.455620 3.835768 4.261362 1.533988 3.749649 0.000000 3.799615 4.613934 2.544801 1.560719 2.574517 3.155412 3.234184 4.535121 0.000000 4.269507 4.994294 2.447253 1.544848 2.535772 3.801780 3.917906 4.879981 2.530772 0.000000 2.951292 2.499937 3.846141 5.077564 5.250824 2.577117 4.327997 1.535809 5.582616 6.282163 0.000000 2.411910 6.078580 4.233344 3.957246 2.567508 3.737740 1.529024 4.815023 4.647067 5.074281 5.120214 0.000000 4.360264 2.975757 4.981666 6.351942 6.626048 3.926018 5.799064 2.528293 6.923186 7.392155 1.548844 6.511881 0.000000 5.122331 2.453355 5.032161 6.472414 7.077873 4.281065 6.509946 2.827167 6.954827 7.335818 2.515448 7.459235 1.518689 0.000000 4.830728 1.406227 4.155715 5.569347 6.414680 3.690204 6.086191 2.442524 5.976867 6.321808 2.810527 7.240313 2.518828 1.359456 0.000000 2.752634 5.320568 2.741912 2.175907 1.106397 3.300599 2.160786 4.450131 3.506483 2.636999 5.503342 2.740400 6.748501 7.228720 6.627147 0.000000 3.437882 6.037170 3.405857 2.195405 1.107890 3.857827 2.180153 5.311177 2.725462 2.877075 6.236596 2.851892 7.658854 8.117814 7.422764 1.794125 0.000000 2.097214 2.692922 2.167707 2.833181 3.279208 1.123111 2.667885 2.177984 2.888445 4.267823 2.784389 4.035484 4.211487 4.522495 3.909528 3.986309 4.068343 0.000000 2.111202 4.961533 3.239015 2.874905 2.189397 2.659007 1.114991 4.050349 2.938057 4.334771 4.462424 2.176790 6.002789 6.669781 6.212545 3.087831 2.508298 2.410578 0.000000 3.300573 2.334756 1.027903 2.137982 3.382328 2.080534 3.846862 2.599825 2.872129 2.678632 4.068542 5.254465 4.992154 4.730262 3.656413 3.653729 4.267585 2.601830 4.123749 0.000000 2.655342 2.109279 2.665569 4.069817 4.375685 2.158679 4.031237 1.107758 5.074932 4.872437 2.189531 4.921438 2.770118 3.093920 2.836257 4.283143 5.478335 3.088282 4.589783 2.833144 0.000000 4.511392 4.420867 2.811985 2.201629 3.533763 3.554237 4.201456 4.703336 1.106059 2.769337 5.820512 5.669157 7.023098 6.816427 5.700232 4.345466 3.762779 3.242113 3.905663 2.728037 5.280444 0.000000 4.559049 5.715844 3.496281 2.211512 2.842448 4.146835 3.682282 5.582634 1.106257 2.782811 6.598617 4.898145 7.978853 8.055396 7.081469 3.767858 2.542929 3.882429 3.346413 3.869633 6.069230 1.789643 0.000000 3.485729 4.493724 2.844833 2.228277 2.849061 2.908517 2.946834 4.300620 1.105141 3.513342 5.085319 4.347801 6.501323 6.656485 5.803192 3.894957 3.040537 2.302438 2.321670 3.262964 5.016773 1.785213 1.785893 0.000000 4.956144 6.033912 3.422551 2.198072 2.795722 4.663078 4.296258 5.868184 2.789680 1.105472 7.206945 5.299566 8.392968 8.391952 7.381783 2.943849 2.696813 5.012034 4.635619 3.727792 5.892426 3.136897 2.584349 3.814092 0.000000 4.929985 4.837722 2.740289 2.197915 3.510888 4.157992 4.759628 5.057541 2.769297 1.107412 6.516504 6.034044 7.508080 7.226760 6.082240 3.682362 3.874211 4.534560 5.053987 2.540993 5.104857 2.546446 3.117880 3.794773 1.788224 0.000000 4.293485 5.112032 2.653650 2.185250 2.770419 3.994886 4.119061 4.871219 3.498234 1.103916 6.305177 5.089997 7.301786 7.291508 6.367110 2.412058 3.269345 4.702163 4.774948 2.926895 4.613873 3.777461 3.805649 4.374557 1.797499 1.790651 0.000000 2.584290 3.440148 4.142557 5.214941 5.054370 2.801988 3.932151 2.156094 5.821396 6.474059 1.103344 4.426308 2.210793 3.475836 3.868172 5.238276 6.002691 3.093481 4.160673 4.597709 2.532370 6.248197 6.747203 5.284437 7.321560 6.881302 6.430324 0.000000 3.329983 2.737041 4.140797 5.228118 5.485448 2.805254 4.489990 2.164263 5.417836 6.545017 1.107335 5.376173 2.188048 2.881946 3.046489 5.937551 6.370912 2.549303 4.344400 4.318364 3.093688 5.605164 6.420807 4.757535 7.411653 6.723609 6.746189 1.785220 0.000000 2.665833 6.248053 4.380700 4.228012 2.818548 4.039051 2.173517 4.927740 5.213511 5.117393 5.324411 1.104412 6.574562 7.535483 7.363614 2.534935 3.227659 4.593806 3.096056 5.390678 4.782908 6.188530 5.494423 5.086425 5.386497 6.116026 4.894614 4.588712 5.786108 0.000000 2.643066 6.241327 4.827441 4.761240 3.521603 4.016947 2.177063 4.898604 5.313867 6.005088 4.861921 1.103786 6.219814 7.321646 7.277381 3.756100 3.851536 4.184566 2.506688 5.809004 5.091219 6.294547 5.647061 4.818083 6.301488 6.900506 6.042509 4.029459 5.051269 1.789458 0.000000 3.391142 6.971704 4.909527 4.315062 2.834744 4.582128 2.178551 5.793749 4.820104 5.317733 6.141336 1.105181 7.570613 8.481157 8.191118 3.091510 2.672826 4.753821 2.535947 5.925970 5.938975 5.907404 4.821120 4.561010 5.314437 6.326581 5.424132 5.477405 6.303491 1.794624 1.793909 0.000000 4.534682 3.571945 5.275044 6.657886 6.798240 4.329838 6.015155 2.921325 7.439122 7.590359 2.195067 6.558744 1.109630 2.174103 3.167614 6.743622 7.863734 4.839530 6.399048 5.351831 2.734182 7.607729 8.467957 7.108293 8.598188 7.776706 7.339709 2.466130 3.093992 6.440688 6.286218 7.653986 0.000000 5.068832 3.890259 5.917530 7.224022 7.427749 4.740523 6.448596 3.478426 7.668641 8.355331 2.187733 7.058869 1.107279 2.162235 3.314447 7.616033 8.415514 4.845516 6.538124 5.959389 3.827775 7.784679 8.707449 7.125277 9.325500 8.484951 8.317740 2.635906 2.443467 7.196913 6.612220 8.097954 1.771193 0.000000 6.207170 3.417703 6.070475 7.517404 8.162747 5.371123 7.602541 3.917025 7.969739 8.317643 3.521331 8.526606 2.271102 1.095165 2.110110 8.291723 9.204762 5.578800 7.749658 5.692090 4.100589 7.759929 9.074553 7.677064 9.387155 8.138687 8.252902 4.420167 3.805527 8.580535 8.352901 9.557469 2.737913 2.541186 0.000000 5.721318 2.061991 4.669997 6.011796 7.045112 4.458707 6.882326 3.385988 6.310293 6.591060 3.882725 8.125211 3.541015 2.174565 1.093887 7.275404 8.012822 4.609579 6.967754 3.966482 3.729843 5.848635 7.395642 6.234971 7.644844 6.170523 6.683656 4.950110 4.000952 8.258945 8.232215 9.031152 4.151881 4.240389 2.496607 0.000000 C12H21NO2 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 0 190.13389999999993 AuxInfo=1/0/N:12,9,10,13,14,11,15,5,7,8,6,4,3,2,1/E:(2,3)/CRV:5.3,7.3/rA:36OONCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s1s5;s2s6;s4;s4;s8;s7;s11;s13;s2s14;s5;s5;s6;s7;s3;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0001836 0.3637217 0.2894466 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= 8778 NPrTT= 43743 LenC2= 8156 LenP2D= 26828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.68D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.830901591436 -673.922093986586 -0.091192395149 -674.127528478617 -0.205434492031 -674.129140871084 -0.001612392467 -674.151822514483 -0.022681643399 -674.153075125390 -0.001252610907 -674.153119158176 -0.000044032786 -674.153127394541 -0.000008236365 -674.153156459530 -0.000029064989 -674.153156451151 0.000000008379 -674.153156678431 -0.000000227280 -674.153156699715 -0.000000021284 -674.153156708225 -0.000000008510 -674.153156708706 -0.000000000482 -674.153156708759 -0.000000000053 -674.153156708770 -0.000000000011 -674.153156709 16 6.707204710200e+02 -3.739060568960e+03 1.310200810356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257544. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 1.60D+02 6.44D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 3.90D+01 2.35D+00. 108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 6.85D-02 2.57D-02. 108 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 1.60D-05 3.88D-04. 50 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 1.01D-09 2.64D-06. 3 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 6.54D-14 3.31D-08. 1 vectors produced by pass 6 Test12= 7.77D-15 1.00D-09 XBig12= 8.78D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.068 -3.460 144.178 1.333 -0.996 106.490 246.178 -18.005 236.018 6.522 -6.152 181.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2231.600S Sun Feb 4 13:40:11 2018 -18.78192 -18.75272 -13.96990 -9.96609 -9.94888 -9.94538 -9.94149 -9.93756 -9.89860 -9.89234 -9.88863 -9.88822 -9.88177 -9.88071 -9.87928 -0.95646 -0.93126 -0.81458 -0.73771 -0.72062 -0.68781 -0.67378 -0.61753 -0.61549 -0.60677 -0.56991 -0.54662 -0.52567 -0.49239 -0.47506 -0.45391 -0.43937 -0.42379 -0.42110 -0.40220 -0.39901 -0.39185 -0.37733 -0.36508 -0.36318 -0.35567 -0.34607 -0.34103 -0.33708 -0.32915 -0.32366 -0.32270 -0.31169 -0.30675 -0.28977 -0.28554 -0.28428 -0.27173 -0.26613 -0.25609 -0.20190 -0.18084 -0.16735 -0.00041 0.04161 0.07229 0.09119 0.09450 0.09675 0.10903 0.11504 0.11985 0.12122 0.12580 0.12915 0.13274 0.13599 0.14441 0.14515 0.14960 0.15447 0.16185 0.17044 0.17265 0.17895 0.18161 0.18588 0.19223 0.19709 0.20045 0.20904 0.21099 0.21467 0.22362 0.22549 0.24069 0.25068 0.25821 0.26385 0.27180 0.27452 0.27915 0.29049 0.29572 0.31208 0.31304 0.31794 0.32210 0.33127 0.33542 0.34167 0.35339 0.36051 0.37594 0.38032 0.39332 0.39879 0.40521 0.40778 0.41196 0.42576 0.43107 0.44771 0.45592 0.46256 0.47378 0.48565 0.51266 0.51599 0.53485 0.54203 0.55613 0.56963 0.60519 0.62048 0.64931 0.69831 0.71783 0.74383 0.78809 0.81962 0.84388 0.86095 0.86640 0.87966 0.88487 0.89476 0.92119 0.93854 0.95386 0.97151 0.97648 0.98821 1.00429 1.00975 1.04098 1.06685 1.07705 1.08241 1.09505 1.10727 1.11484 1.12223 1.13741 1.14705 1.14923 1.17109 1.20328 1.20777 1.21129 1.22592 1.24830 1.28408 1.29740 1.31692 1.34683 1.38467 1.44390 1.47990 1.57670 1.77738 1.82259 22.39389 22.46997 22.53920 22.57187 22.60272 22.62590 22.64406 22.64816 22.65618 22.66108 22.69411 22.69721 31.55840 41.54038 41.57896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N 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 -0.269381 -0.289325 -0.369789 0.314329 -0.415452 -0.063098 0.019809 -0.073691 -0.726984 -0.745914 -0.455263 -0.734281 -0.430661 -0.221613 -0.139015 0.217482 0.186679 0.180973 0.190826 0.281507 0.253326 0.215761 0.212193 0.216470 0.205495 0.206650 0.237199 0.252537 0.212021 0.226878 0.230494 0.205879 0.218349 0.215843 0.208902 0.224864 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 O O N C C C C C C C C C C C C -0.269381 -0.289325 -0.088281 0.314329 -0.011292 0.117875 0.210635 0.179635 -0.082559 -0.096571 0.009295 -0.071030 0.003530 -0.012710 0.085850 0.00000 3.13893125e-01 2.35535390e-02 3.92459892e-01 1.68068225e+02 -3.46005997e+00 1.44177634e+02 1.33336555e+00 -9.95805939e-01 1.06489785e+02 -4.2662 -0.0008 0.0003 0.0005 4.4400 9.0804 45.1551 62.6192 91.7936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0979 62.5897 91.7459 123.5174 143.8926 151.0640 179.8304 197.1988 208.9897 217.2046 231.4083 269.4288 284.8666 317.9459 330.6791 387.4882 427.8362 439.6308 453.9130 469.8572 476.2494 497.6975 499.4152 532.4710 557.9428 690.9221 717.9727 751.7150 773.4687 790.3349 838.6873 880.2056 882.4987 899.3534 901.9093 911.6663 916.9267 932.3918 959.3213 976.2922 992.1820 996.6283 1030.5350 1040.9235 1054.8148 1086.6429 1089.6518 1109.5578 1130.2303 1165.5442 1167.7783 1170.8038 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