Gaussian 09 GINC-KIMIK2028 CBGUSER 000210772 EM64L-G09RevD.01 20-Nov-2017 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 238.24289999999985 0 1 AuxInfo=1/0/N:18,11,16,17,9,10,14,15,4,5,6,7,12,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,15.3/rA:41SNCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s8;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15298.inp" -scrdir="/scratch/" chk=000210772.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 000210772 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 12 13 3 6 7 4 5 8 12 19 20 13 21 22 9 23 24 10 25 26 14 15 11 27 28 11 29 30 31 32 33 34 35 36 16 37 17 38 18 39 18 40 41 1.8162 1.8162 1.5165 1.5025 1.5024 1.5584 1.5584 1.5344 1.5178 1.1121 1.1132 1.5177 1.1132 1.1121 1.5386 1.1122 1.1126 1.5386 1.1126 1.1122 1.4041 1.404 1.5337 1.1045 1.1086 1.5337 1.1086 1.1045 1.1053 1.1063 1.1072 1.1068 1.1068 1.1073 1.3976 1.0896 1.3976 1.0896 1.3976 1.0887 1.3976 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 12 3 3 6 2 2 2 4 4 5 3 3 3 12 12 19 3 3 3 13 13 21 2 2 2 9 9 23 2 2 2 10 10 25 3 3 14 6 6 6 11 11 27 7 7 7 11 11 29 9 9 9 10 10 31 1 1 1 4 4 33 1 1 1 5 5 35 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 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 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 16 16 16 17 17 17 18 18 18 13 6 7 7 4 5 8 5 8 8 12 19 20 19 20 20 13 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 14 15 15 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 4 33 34 33 34 34 5 35 36 35 36 36 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 100.5292 113.7171 113.7276 108.9093 106.8204 106.7993 110.7468 107.4033 112.3652 112.3771 114.0045 110.0878 107.9711 109.3584 110.356 104.6431 114.0113 107.9681 110.0835 110.3567 109.3594 104.6411 109.2287 112.4078 108.9349 109.9589 109.2793 106.9653 109.2285 108.9387 112.4079 109.2762 109.9571 106.9665 120.7738 120.7847 118.3766 111.0116 109.6532 109.3114 110.5796 109.5799 106.5982 111.0129 109.3107 109.6521 109.58 110.5797 106.5984 109.794 110.2309 110.1642 110.2309 110.1643 106.2029 109.9251 106.8413 109.6014 111.2304 112.0007 107.0717 109.9303 109.5978 106.8384 112.0023 111.2287 107.0727 120.8482 120.2182 118.9335 120.8481 120.2223 118.9296 120.2478 119.8013 119.9508 120.2481 119.7984 119.9535 119.4261 120.2857 120.2882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 13 13 13 12 12 12 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 15 15 3 3 14 14 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 37 37 8 8 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 1 2 2 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 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 33 34 5 35 36 4 5 8 4 5 8 9 23 24 9 23 24 10 25 26 10 25 26 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 15 14 15 14 15 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 16 37 16 37 17 38 17 38 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -53.8249 -174.6329 69.6843 53.8152 -69.697 174.6225 174.6661 59.9791 -62.6779 -59.9007 -174.5876 62.7554 -168.783 68.8825 -49.4855 63.2595 -59.075 -177.443 168.7908 49.4949 -68.8772 -63.2577 177.4464 59.0744 -178.4977 58.1889 -55.4893 -64.2188 172.4677 58.7895 59.8636 -63.4498 -177.128 178.5014 55.4897 -58.1823 64.2084 -58.8033 -172.4753 -59.8668 177.1215 63.4495 -88.4908 88.5311 30.8807 -152.0974 152.1566 -30.8215 63.5897 -178.2832 -58.5052 -172.702 -54.5749 65.2031 -58.1103 60.0168 179.7948 -63.5687 58.5263 178.3055 58.1327 -179.7724 -59.9931 172.7229 -65.1821 54.5971 -59.0768 178.4429 61.9199 64.7156 -57.7647 -174.2877 -178.1608 59.359 -57.1641 59.0751 -61.922 -178.4443 178.1617 57.1647 -59.3577 -64.7161 174.2868 57.7645 177.8912 -2.1984 0.799 -179.2906 -177.8924 2.194 -0.8005 179.2859 54.1589 175.7815 -67.3374 176.1006 -62.2768 54.6042 -66.6795 54.9431 171.8241 -54.1581 -175.7807 67.3382 66.6803 -54.9424 -171.8235 -176.0994 62.2779 -54.6031 -0.3233 179.6972 179.7652 -0.2143 0.3263 -179.6939 -179.7589 0.2208 -0.169 179.8785 179.8106 -0.142 0.1675 -179.88 -179.8122 0.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 61871 LenC2= 11711 LenP2D= 38063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00495 0.00531 0.00609 0.00637 0.00733 0.00775 0.00825 0.01331 0.01694 0.02051 0.02084 0.02104 0.02107 0.02111 0.02121 0.02121 0.02121 0.02142 0.02406 0.02873 0.03573 0.03949 0.04272 0.04347 0.04439 0.04463 0.04605 0.04867 0.04909 0.04968 0.05286 0.05547 0.05785 0.05842 0.06022 0.06087 0.06536 0.07351 0.07488 0.07772 0.08002 0.08028 0.08254 0.08579 0.08625 0.08781 0.08807 0.09039 0.09486 0.09926 0.10416 0.11242 0.11625 0.11944 0.12431 0.13044 0.14149 0.15325 0.15934 0.15999 0.16000 0.16005 0.16095 0.16406 0.17260 0.17679 0.19629 0.21847 0.22004 0.22026 0.22414 0.23768 0.24037 0.25297 0.26902 0.27195 0.27633 0.28035 0.28316 0.28646 0.29031 0.29102 0.30859 0.31293 0.31379 0.31984 0.32226 0.32292 0.32331 0.32343 0.32368 0.32480 0.32700 0.32749 0.32767 0.32894 0.32982 0.32998 0.33032 0.33113 0.33179 0.33210 0.33265 0.34845 0.34952 0.34958 0.35068 0.35102 0.36808 0.38934 0.41696 0.41994 0.45375 0.45732 0.46026 0.46581 RFO step: Lambda=-5.80563902D-08. 1 2 3 0.00194728 0.00000179 0.00000000 0.00000114 0.00000001 0.00000001 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 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.56799 3.56799 2.89753 2.82071 2.82043 2.95572 2.95546 2.93868 2.90776 2.08846 2.08963 2.90783 2.08958 2.08844 2.91934 2.11462 2.08110 2.91967 2.08107 2.11467 2.68794 2.68787 2.91618 2.09310 2.09255 2.91619 2.09254 2.09306 2.09098 2.09705 2.08454 2.08555 2.08547 2.08456 2.66850 2.06962 2.66872 2.06975 2.67034 2.07144 2.67029 2.07146 2.07040 1.65224 2.02079 2.02185 1.89867 1.87403 1.87243 1.92341 1.86376 1.96185 1.96360 2.01643 1.93631 1.86688 1.86198 1.91599 1.86078 2.01781 1.86586 1.93595 1.91564 1.86263 1.86034 1.93600 1.94244 1.91509 1.90135 1.89212 1.87516 1.93645 1.91491 1.94219 1.89149 1.90184 1.87524 2.11727 2.12005 2.04234 1.93804 1.90145 1.89759 1.93316 1.91274 1.87958 1.93846 1.89722 1.90132 1.91248 1.93336 1.87970 1.90806 1.93379 1.90975 1.93381 1.90976 1.86814 1.96607 1.83467 1.88693 1.92678 1.94951 1.89506 1.96619 1.88653 1.83460 1.95014 1.92651 1.89502 2.12360 2.09523 2.06433 2.12317 2.09604 2.06396 2.10059 2.08727 2.09533 2.10095 2.08714 2.09508 2.07569 2.10382 2.10368 -0.93957 -3.03848 1.22318 0.93802 -1.22532 3.03661 3.01930 1.02139 -1.12181 -1.00980 -3.00771 1.13227 -2.90028 1.26296 -0.81015 1.07025 -1.04969 -3.12280 2.90180 0.81228 -1.26066 -1.06929 3.12437 1.05143 -3.07006 1.09140 -0.93146 -1.06635 3.09511 1.07225 1.09500 -1.02672 -3.04959 3.07027 0.93198 -1.08959 1.06548 -1.07281 -3.09438 -1.09479 3.05011 1.02853 -1.51426 1.53444 0.57539 -2.65909 2.68015 -0.55434 1.13365 -3.10450 -0.99409 -2.98835 -0.94332 1.16709 -0.97861 1.06642 -3.10635 -1.13119 0.99657 3.10716 0.98044 3.10821 -1.06439 2.98984 -1.16558 0.94500 -1.01976 3.12976 1.08591 1.12413 -1.00953 -3.05338 -3.12356 1.02596 -1.01789 1.01791 -1.08747 -3.13119 3.12137 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0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00008 -0.00027 0.00034 -0.00006 0.00039 -0.00022 0.00000 -0.00013 -0.00022 0.00020 -0.00016 -0.00002 0.00010 -0.00019 0.00014 0.00018 0.00006 -0.00018 -0.00001 0.00005 0.00009 -0.00001 0.00008 -0.00008 0.00003 -0.00006 0.00014 -0.00011 0.00007 0.00008 -0.00005 -0.00015 -0.00001 0.00005 -0.00017 0.00017 -0.00002 -0.00013 0.00000 0.00005 -0.00001 0.00004 0.00004 0.00011 -0.00007 -0.00005 -0.00004 0.00001 0.00003 -0.00003 0.00005 -0.00005 0.00001 -0.00001 0.00003 0.00012 0.00005 -0.00008 0.00000 -0.00005 -0.00004 -0.00004 -0.00013 0.00005 0.00010 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00001 -0.00022 -0.00023 -0.00017 0.00243 0.00250 0.00240 0.00240 0.00247 0.00237 0.00034 0.00043 0.00059 0.00017 0.00025 0.00041 0.00031 0.00040 0.00032 0.00017 0.00026 0.00017 -0.00012 0.00027 0.00002 -0.00025 0.00014 -0.00011 -0.00024 0.00015 -0.00010 0.00062 0.00066 0.00078 0.00034 0.00038 0.00050 0.00058 0.00063 0.00075 0.00139 0.00113 0.00173 0.00147 0.00154 0.00128 0.00017 0.00031 0.00023 -0.00012 0.00002 -0.00006 0.00005 0.00019 0.00011 -0.00008 -0.00020 -0.00014 -0.00024 -0.00037 -0.00030 -0.00017 -0.00030 -0.00023 -0.00026 -0.00017 -0.00025 -0.00035 -0.00026 -0.00035 -0.00044 -0.00035 -0.00043 -0.00023 -0.00021 -0.00018 -0.00018 -0.00016 -0.00013 -0.00021 -0.00019 -0.00016 -0.00020 -0.00029 0.00004 -0.00004 0.00022 0.00024 -0.00005 -0.00002 0.00002 0.00005 0.00009 -0.00007 -0.00004 0.00000 0.00001 0.00004 0.00007 0.00015 0.00010 0.00006 0.00011 0.00006 0.00002 0.00014 0.00008 0.00005 -0.00004 0.00000 0.00004 0.00009 0.00005 0.00002 0.00003 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 3.56813 3.56816 2.89719 2.82061 2.82026 2.95566 2.95545 2.93893 2.90770 2.08839 2.08966 2.90779 2.08958 2.08842 2.91932 2.11466 2.08106 2.91973 2.08103 2.11475 2.68799 2.68788 2.91619 2.09312 2.09255 2.91619 2.09254 2.09308 2.09098 2.09707 2.08457 2.08558 2.08547 2.08460 2.66851 2.06961 2.66874 2.06974 2.67035 2.07146 2.67029 2.07149 2.07042 1.65216 2.02052 2.02219 1.89861 1.87442 1.87222 1.92340 1.86362 1.96163 1.96379 2.01627 1.93628 1.86697 1.86179 1.91612 1.86095 2.01787 1.86567 1.93593 1.91569 1.86272 1.86033 1.93608 1.94235 1.91512 1.90129 1.89226 1.87505 1.93652 1.91499 1.94214 1.89134 1.90183 1.87529 2.11710 2.12022 2.04232 1.93791 1.90145 1.89764 1.93315 1.91278 1.87963 1.93857 1.89716 1.90127 1.91244 1.93336 1.87974 1.90802 1.93385 1.90971 1.93383 1.90974 1.86817 1.96619 1.83472 1.88685 1.92678 1.94946 1.89502 1.96615 1.88640 1.83465 1.95024 1.92654 1.89500 2.12362 2.09519 2.06436 2.12318 2.09604 2.06395 2.10058 2.08730 2.09531 2.10095 2.08716 2.09506 2.07570 2.10382 2.10367 -0.93952 -3.03853 1.22319 0.93780 -1.22555 3.03644 3.02174 1.02389 -1.11940 -1.00740 -3.00524 1.13465 -2.89994 1.26338 -0.80956 1.07042 -1.04944 -3.12239 2.90211 0.81268 -1.26035 -1.06913 3.12463 1.05160 -3.07018 1.09167 -0.93145 -1.06660 3.09526 1.07213 1.09476 -1.02657 -3.04969 3.07089 0.93264 -1.08882 1.06582 -1.07243 -3.09388 -1.09420 3.05073 1.02928 -1.51286 1.53557 0.57713 -2.65762 2.68169 -0.55306 1.13382 -3.10419 -0.99386 -2.98847 -0.94330 1.16703 -0.97856 1.06661 -3.10624 -1.13127 0.99637 3.10702 0.98020 3.10784 -1.06469 2.98966 -1.16589 0.94477 -1.02002 3.12959 1.08566 1.12378 -1.00980 -3.05373 -3.12400 1.02561 -1.01832 1.01768 -1.08768 -3.13137 3.12118 1.01582 -1.02786 -1.12652 3.05130 1.00762 3.06011 -0.08802 0.00769 -3.14044 -3.05991 0.08832 -0.00766 3.14057 0.93120 3.06738 -1.15995 3.04625 -1.10076 0.95510 -1.16551 0.97067 3.02652 -0.93009 -3.06628 1.16104 1.16621 -0.96997 -3.02584 -3.04549 1.10151 -0.95436 -0.00234 3.13586 -3.13750 0.00070 0.00228 -3.13554 3.13735 -0.00046 -0.00333 3.13621 -3.14151 -0.00198 0.00336 -3.13618 3.14116 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.008755 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 12 13 3 6 7 4 5 8 12 19 20 13 21 22 9 23 24 10 25 26 14 15 11 27 28 11 29 30 31 32 33 34 35 36 16 37 17 38 18 39 18 40 41 1.8881 1.8881 1.5333 1.4927 1.4925 1.5641 1.564 1.5551 1.5387 1.1052 1.1058 1.5388 1.1058 1.1052 1.5448 1.119 1.1013 1.545 1.1013 1.119 1.4224 1.4224 1.5432 1.1076 1.1073 1.5432 1.1073 1.1076 1.1065 1.1097 1.1031 1.1036 1.1036 1.1031 1.4121 1.0952 1.4122 1.0953 1.4131 1.0962 1.4131 1.0962 1.0956 -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 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 A79 A80 A81 A82 12 3 3 6 2 2 2 4 4 5 3 3 3 12 12 19 3 3 3 13 13 21 2 2 2 9 9 23 2 2 2 10 10 25 3 3 14 6 6 6 11 11 27 7 7 7 11 11 29 9 9 9 10 10 31 1 1 1 4 4 33 1 1 1 5 5 35 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 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 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 16 16 16 17 17 17 18 18 18 13 6 7 7 4 5 8 5 8 8 12 19 20 19 20 20 13 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 14 15 15 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 4 33 34 33 34 34 5 35 36 35 36 36 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 94.6662 115.7827 115.8434 108.786 107.3741 107.2826 110.2032 106.7853 112.4057 112.5059 115.5329 110.9421 106.9643 106.6838 109.778 106.6147 115.6121 106.9059 110.9216 109.7582 106.7206 106.5895 110.9245 111.2933 109.7264 108.9393 108.4105 107.4389 110.9506 109.7164 111.2793 108.3744 108.9675 107.4436 121.3104 121.4698 117.0175 111.0414 108.945 108.7237 110.762 109.5918 107.6921 111.0654 108.703 108.9374 109.5769 110.7731 107.6991 109.3236 110.7981 109.4209 110.7992 109.4211 107.0367 112.6476 105.1189 108.1134 110.3964 111.6988 108.5792 112.6542 108.0905 105.1148 111.7348 110.3807 108.5764 121.6736 120.048 118.2775 121.6485 120.0945 118.2559 120.3548 119.5916 120.0533 120.3758 119.5845 120.0393 118.928 120.54 120.5319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 13 13 13 12 12 12 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 15 15 3 3 14 14 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 37 37 8 8 38 38 14 14 39 39 15 15 40 1 1 1 1 1 1 2 2 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 3 3 3 3 3 3 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 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62.5328 -53.369 -61.0973 177.337 61.4352 62.7391 -58.8267 -174.7285 175.9136 53.3985 -62.429 61.0477 -61.4673 -177.2948 -62.7267 174.7582 58.9307 -86.7606 87.917 32.9676 -152.3548 153.5611 -31.7613 64.9534 -177.8749 -56.9571 -171.22 -54.0483 66.8695 -56.0704 61.1013 -177.9809 -64.8126 57.0994 178.0271 56.1751 178.087 -60.9852 171.3049 -66.7831 54.1446 -58.4281 179.322 62.2182 64.4079 -57.842 -174.9458 -178.967 58.7831 -58.3207 58.3217 -62.3076 -179.4041 178.841 58.2117 -58.8847 -64.5329 174.8378 57.7414 175.3432 -5.0267 0.4382 -179.9316 -175.3325 5.0464 -0.4362 179.9427 53.3528 175.745 -66.4652 174.5412 -63.0667 54.7231 -66.7792 55.613 173.4028 -53.299 -175.6905 66.5189 66.8127 -55.5788 -173.3694 -174.5015 63.107 -54.6836 -0.1317 179.6713 -179.7681 0.0349 0.1277 -179.6541 179.7556 -0.0263 -0.1932 179.6907 -179.9953 -0.1114 0.1952 -179.6887 179.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:18,11,16,17,9,10,14,15,4,5,6,7,12,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,15.3/rA:41SNCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s8;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.552199 0.000000 3.233612 1.516453 0.000000 2.735105 2.468997 1.558398 0.000000 2.735183 2.468682 1.558426 2.511990 0.000000 5.510722 1.502477 2.527833 3.849352 2.945428 0.000000 5.510485 1.502444 2.527956 2.945202 3.849120 2.444972 0.000000 3.920084 2.510459 1.534369 2.569553 2.569756 3.039368 3.040324 0.000000 6.754385 2.479399 3.854217 4.923433 4.234674 1.538603 2.916008 4.495223 0.000000 6.754212 2.479383 3.854313 4.234959 4.922897 2.915982 1.538621 4.495891 2.509518 0.000000 7.478772 2.940849 4.412177 5.215225 5.214942 2.532153 2.532185 4.901407 1.533712 1.533709 0.000000 1.816152 3.858719 2.580049 1.517766 3.052901 5.093310 4.371804 3.094535 6.311510 5.729398 6.684392 0.000000 1.816160 3.858534 2.580155 3.052912 1.517746 4.371811 5.093378 3.094945 5.729000 6.311241 6.684188 2.793265 0.000000 4.575983 3.340684 2.555453 2.940472 3.834917 4.056146 3.250150 1.404089 5.346960 4.748229 5.380855 3.284295 4.186550 0.000000 4.575280 3.341155 2.555552 3.834570 2.940648 3.249874 4.057868 1.404043 4.748094 5.348355 5.381747 4.185483 3.284114 2.411779 0.000000 5.638735 4.559354 3.844799 4.314503 4.968032 4.996129 4.367149 2.436600 6.266066 5.763570 6.231034 4.443127 5.146817 1.397556 2.788277 0.000000 5.638173 4.559737 3.844893 4.967643 4.314814 4.366508 4.997981 2.436593 5.763137 6.267633 6.231848 5.145722 4.443278 2.788271 1.397595 2.413677 0.000000 6.105774 5.067013 4.355362 5.166912 5.167291 5.131906 5.133293 2.821569 6.454279 6.455404 6.621930 5.257782 5.258490 2.423705 2.423711 1.397613 1.397578 0.000000 3.721118 2.694450 2.203590 1.112083 3.488967 4.140431 2.549173 2.854989 5.064491 3.837093 5.021378 2.158547 4.101255 2.743537 4.245846 4.079774 5.210879 5.150083 0.000000 2.914114 2.639228 2.176804 1.113246 2.703363 4.033130 3.217639 3.509262 4.862827 4.192644 5.210806 2.172193 3.386174 4.007693 4.678556 5.396297 5.912039 6.216561 1.761245 0.000000 2.914429 2.638786 2.176788 2.703444 1.113246 3.218310 4.032232 3.509376 4.192663 4.861667 5.210314 3.386434 2.172185 4.678686 4.007925 5.912225 5.396619 6.216836 3.690578 2.416043 0.000000 3.721222 2.693943 2.203574 3.488952 1.112102 2.549175 4.140296 2.855174 3.836300 5.063800 5.020872 4.101180 2.158557 4.246060 2.744014 5.211223 4.080368 5.150577 4.353556 3.690573 1.761236 0.000000 5.968740 2.183688 2.896469 4.304268 3.492764 1.112220 2.720226 2.810860 2.184628 3.331332 2.820654 5.426430 4.734094 3.691593 2.749320 4.367958 3.606310 4.338590 4.476753 4.726738 4.031751 3.012448 0.000000 5.203262 2.140134 2.693456 4.101896 2.477154 1.112593 3.411871 3.289713 2.176137 3.925966 3.491383 5.161519 3.841292 4.538208 3.215194 5.460286 4.421442 5.418469 4.649780 4.215846 2.737052 1.759176 1.788030 0.000000 5.202932 2.140143 2.693754 2.476938 4.101520 3.411895 1.112576 3.291339 3.925971 2.176100 3.491366 3.841580 5.161596 3.216800 4.540229 4.423397 5.462668 5.420819 1.759570 2.735666 4.214496 4.649536 3.731174 4.254896 0.000000 5.968523 2.183664 2.896585 3.491946 4.304570 2.720215 1.112225 2.811928 3.331352 2.184624 2.820671 4.733510 5.427014 2.749018 3.694022 3.606633 4.370535 4.340281 3.011249 4.030696 4.726390 4.477438 2.520504 3.731143 1.788035 0.000000 7.526755 3.439249 4.678708 5.888107 4.877162 2.174953 3.914135 5.145138 1.104533 3.476988 2.182476 7.209798 6.315061 6.054332 5.120325 6.824878 6.011162 6.811657 6.080950 5.869012 4.896502 4.256333 2.501544 2.501623 4.968624 4.144255 0.000000 6.639611 2.733151 4.079674 4.956967 4.234034 2.173578 3.344211 5.030671 1.108598 2.803351 2.172753 6.352655 5.741721 5.951322 5.389786 7.009182 6.538789 7.272691 5.195445 4.649923 3.902484 3.934147 3.095922 2.484052 4.172670 4.030329 1.774415 0.000000 6.639438 2.733147 4.079782 4.234832 4.956004 3.344207 2.173584 5.031309 2.803356 1.108597 2.172750 5.742610 6.351971 5.390295 5.952311 6.539504 7.010380 7.273749 3.935832 3.902950 4.648260 5.194096 4.030326 4.172688 2.484004 3.095915 3.819847 2.641863 0.000000 7.526478 3.439220 4.678832 4.877200 5.887639 3.914099 2.174955 5.146128 3.476989 1.104533 2.182475 6.315347 7.209666 5.120801 6.056206 6.012125 6.827110 6.813477 4.256824 4.895998 5.867741 6.080461 4.144218 4.968610 2.501558 2.501518 4.331292 3.819848 1.774417 0.000000 8.390362 3.919401 5.423698 6.135659 6.135190 3.492695 3.492723 5.996751 2.178639 2.178636 1.105326 7.633124 7.632723 6.462622 6.463386 7.305365 7.306086 7.698630 5.919597 6.000529 5.999841 5.918777 3.838906 4.330394 4.330362 3.838920 2.540943 2.480848 2.480841 2.540949 0.000000 7.935244 3.418133 4.737062 5.650770 5.650875 2.841983 2.842024 4.878474 2.178536 2.178535 1.106321 7.045979 7.046160 5.216039 5.217332 5.842608 5.843804 6.138323 5.379233 5.842067 5.841950 5.379395 2.680217 3.846299 3.846296 2.680246 2.491797 3.089555 3.089553 2.491793 1.768654 0.000000 2.385289 4.647160 3.541951 2.178692 4.048637 5.993555 4.958553 4.093410 7.096266 6.222748 7.339149 1.107241 3.764891 4.046920 5.249004 5.152216 6.142370 6.105939 2.478438 2.528906 4.194820 5.130720 6.373170 6.128032 4.222219 5.378825 8.056329 7.062180 6.134050 6.695070 8.228236 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2.195090 1.106501 7.719041 7.717218 6.562831 6.583860 7.401010 7.419670 7.805737 6.059611 5.985795 5.982244 6.054653 3.839113 4.332069 4.331814 3.841143 2.568073 2.502671 2.502243 2.568508 0.000000 8.122143 3.420606 4.784797 5.693785 5.695520 2.838019 2.839037 4.968504 2.179832 2.179838 1.109709 7.143435 7.145720 5.294983 5.321164 5.917476 5.940895 6.226319 5.485392 5.813584 5.814023 5.487866 2.653882 3.824485 3.825623 2.656790 2.495610 3.093057 3.092896 2.495534 1.781940 0.000000 2.422430 4.679038 3.567003 2.183475 4.050516 6.035075 5.014627 4.157757 7.130581 6.257746 7.393016 1.103089 3.753423 4.167439 5.337810 5.318301 6.280705 6.281615 2.433942 2.527777 4.199215 5.118930 6.452906 6.172351 4.290775 5.485018 8.089001 7.059980 6.128800 6.725431 8.273604 7.806643 0.000000 2.465476 4.293651 2.886941 2.200311 3.443491 5.419281 4.754762 2.859285 6.760015 6.220240 7.124071 1.103625 2.997342 2.866371 3.856154 3.849551 4.636302 4.642540 2.538745 3.107034 4.053575 4.321084 5.579041 5.502036 4.298113 4.918481 7.586178 6.924032 6.370430 6.740526 8.134204 7.328502 1.791802 0.000000 2.465127 4.295217 2.889969 3.446559 2.200762 4.755041 5.425020 2.865194 6.217899 6.763477 7.125667 2.998337 1.103582 3.879094 2.850844 4.657886 3.840730 4.650816 4.324539 4.055620 3.107152 2.539226 4.924957 4.293364 5.509164 5.587610 6.737819 6.364082 6.925188 7.591478 8.134404 7.332856 4.022665 2.798000 0.000000 2.422382 4.677290 3.567602 4.050541 2.183319 5.018034 6.033640 4.161877 6.255485 7.126417 7.391113 3.753299 1.103102 5.353857 4.159460 6.297446 5.315589 6.290303 5.119170 4.197989 2.526517 2.434938 5.496542 4.294579 6.168217 6.456466 6.725850 6.120343 7.051501 8.085350 8.269397 7.809105 4.635385 4.022273 1.791747 0.000000 4.828657 3.462672 2.806591 2.651375 4.238481 4.501927 3.123356 2.186943 5.661048 4.598105 5.525279 3.135901 4.683921 1.095197 3.428567 2.158430 3.905114 3.430098 2.043464 3.649467 4.886262 4.819422 4.317358 5.082999 2.736475 2.805916 6.486958 6.148723 5.132665 4.819630 6.552540 5.444697 3.629631 2.719456 4.427987 5.777822 0.000000 4.801839 3.485399 2.810765 4.234010 2.647177 3.155006 4.534866 2.187465 4.630337 5.696262 5.564805 4.661932 3.110097 3.428934 1.095262 3.905657 2.158350 3.430245 4.818888 4.886955 3.651299 2.049121 2.853741 2.752425 5.110151 4.358508 4.853602 5.155225 6.177219 6.524853 6.590926 5.490824 5.756522 4.397234 2.682400 3.606039 4.351927 0.000000 6.654766 5.382155 4.768428 5.008252 6.001708 5.947011 4.992710 3.460223 7.136308 6.331719 6.929489 5.171941 6.234423 2.173561 3.906855 1.096161 3.431554 2.179412 4.513439 6.060854 6.876954 6.279276 5.320068 6.492293 4.892329 4.196309 7.713240 7.877141 7.117555 6.384203 7.964183 6.470420 5.687557 4.358437 5.587848 7.251734 2.472275 5.001807 0.000000 6.634925 5.396341 4.770395 5.996186 5.007847 5.006842 5.975983 3.460029 6.350944 7.167275 6.960675 6.214610 5.159379 3.906373 2.173597 3.431474 1.096172 2.179246 6.275097 6.875479 6.063223 4.520165 4.221764 4.890620 6.520814 5.358000 6.403196 7.129822 7.902279 7.750005 7.995447 6.508932 7.229728 5.559629 4.339443 5.678049 5.001274 2.471946 4.343841 0.000000 7.416501 6.155323 5.521127 6.315718 6.318983 6.173019 6.183618 3.968694 7.448765 7.457241 7.574695 6.438213 6.444041 3.446096 3.446312 2.184160 2.184049 1.095608 6.187721 7.358083 7.360370 6.193802 5.305688 6.445533 6.464766 5.317371 7.704165 8.310191 8.318576 7.717627 8.624317 6.967390 7.227149 5.565441 5.573767 7.236613 4.333265 4.333156 2.518776 2.518387 0.000000 0.4446598 0.3178132 0.2376269 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 61871 LenC2= 11656 LenP2D= 37730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1074.92639057931 -1075.02714862363 -0.100758044316 -1075.25909086745 -0.231942243818 -1075.25846902801 0.000621839441 -1075.26437890370 -0.005909875694 -1075.26614206252 -0.001763158819 -1075.26618517946 -0.000043116942 -1075.26618813791 -0.000002958445 -1075.26648578851 -0.000297650606 -1075.26648662833 -0.000000839823 -1075.26648656635 0.000000061981 -1075.26648671259 -0.000000146236 -1075.26648671918 -0.000000006595 -1075.26648671982 -0.000000000638 -1075.26648671987 -0.000000000043 -1075.26648671990 -0.000000000030 -1075.26648672 16 1.071136247706e+03 -5.585816128952e+03 1.905576583319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96182697e-01 -8.21715495e-01 -1.82452011e-03 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 16 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 -0.035527288 0.033925833 0.000018184 0.003590078 -0.011029285 -0.000097372 0.001931317 0.010520637 0.000100708 0.013525117 0.000100802 -0.008856345 0.013392647 -0.000056634 0.009101030 0.000014610 0.010164118 0.002176954 0.000083370 0.010207790 -0.001935808 0.000271503 0.012283981 0.000087443 0.000889907 0.001273989 0.005362104 0.001050997 0.001369065 -0.005383976 0.006761645 0.000472705 0.000061327 0.001271255 -0.011924931 -0.014928333 0.001048087 -0.012155517 0.014733335 0.000911391 0.000034248 -0.006801781 0.000733393 -0.000136165 0.006868487 -0.000134337 -0.003851240 -0.009114554 -0.000271593 -0.003968855 0.009007481 -0.003201714 -0.010209850 -0.000135069 -0.005541766 0.001050465 0.002583558 -0.002572630 -0.003957683 0.002350585 -0.002550324 -0.003906416 -0.002485166 -0.005509892 0.001075679 -0.002711842 0.000316806 -0.002740740 -0.001898268 0.005789543 -0.002496465 -0.005436253 0.005697000 -0.002602369 0.005520465 0.000241329 -0.002750888 0.001848558 0.000334438 -0.001911017 0.001850089 -0.001550640 -0.000626232 -0.001021172 -0.001577884 -0.000647586 0.000994799 0.000362187 -0.001876965 -0.001875669 0.001299769 0.000441419 0.000020038 -0.001609731 -0.002068648 -0.000041515 0.000469560 0.000741258 0.003521503 0.001593950 0.001120080 -0.000240706 0.001568202 0.001099647 0.000302160 0.000535610 0.000796294 -0.003503786 -0.000252947 0.001148323 -0.002860684 -0.000306534 0.001107922 0.002933616 -0.000626718 -0.002340919 -0.004428410 -0.000711107 -0.002427350 0.004371082 -0.001738606 -0.005248503 -0.000056798 0.035527288 0.006538712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.27748173656 -1075.27749828141 -0.000016544855 -1075.27749829845 -0.000000017035 -1075.27749837356 -0.000000075111 -1075.27749838381 -0.000000010246 -1075.27749838425 -0.000000000442 -1075.27749838428 -0.000000000031 -1075.27749838432 -0.000000000039 -1075.27749838 8 1.070506436345e+03 -5.536904236536e+03 1.881506605301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V -88.059661 -13.987980 -9.946841 -9.916139 -9.916129 -9.912778 -9.910222 -9.910154 -9.907336 -9.907284 -9.906398 -9.904267 -9.904205 -9.897532 -9.897438 -9.887257 -9.887157 -9.887089 -7.660796 -5.683895 -5.679903 -5.669512 -0.837224 -0.777170 -0.752214 -0.713670 -0.688534 -0.683552 -0.672489 -0.670938 -0.651951 -0.581963 -0.571261 -0.551111 -0.542544 -0.537220 -0.529797 -0.491471 -0.487637 -0.454148 -0.452071 -0.413912 -0.409992 -0.403443 -0.397720 -0.396827 -0.386975 -0.381157 -0.376379 -0.372884 -0.361493 -0.361167 -0.351837 -0.336483 -0.335130 -0.326815 -0.320885 -0.318215 -0.308299 -0.298995 -0.297227 -0.293224 -0.278668 -0.276141 -0.268473 -0.255987 -0.253883 -0.226801 -0.223587 -0.175434 -0.162851 -0.040826 -0.039938 0.018916 0.038279 0.062147 0.081634 0.092303 0.097582 0.103688 0.104079 0.109025 0.109698 0.118258 0.123603 0.125331 0.129491 0.130172 0.137643 0.147739 0.148916 0.152733 0.155134 0.165497 0.170512 0.178182 0.180500 0.182403 0.183412 0.187188 0.200186 0.202945 0.203570 0.207521 0.207741 0.223686 0.224510 0.230252 0.234223 0.244318 0.245827 0.249943 0.266739 0.274813 0.278397 0.287007 0.299527 0.301883 0.305167 0.305732 0.308271 0.315360 0.328166 0.330813 0.342434 0.348127 0.348634 0.356136 0.367188 0.370576 0.380829 0.385783 0.399009 0.405294 0.407965 0.410722 0.424590 0.427324 0.429723 0.439813 0.452848 0.456356 0.463195 0.467469 0.475338 0.481374 0.495363 0.505260 0.516167 0.522284 0.528784 0.545181 0.558644 0.561602 0.578272 0.596592 0.600672 0.623448 0.627960 0.649776 0.652453 0.668417 0.682799 0.690344 0.717065 0.753759 0.774934 0.796530 0.808729 0.856283 0.867256 0.869625 0.907584 0.911109 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74104 1.22736 0.97766 1.00865 1.07021 0.85869 1.80662 1.80029 1.78843 0.21018 0.21132 0.21265 0.79794 0.71535 0.56945 0.85164 0.66622 0.29933 1.15946 0.83075 0.82561 0.83406 0.88652 1.19591 0.90091 0.09154 0.37189 0.02306 1.17446 0.81383 0.72504 0.58001 0.77328 0.86088 0.88882 -0.07234 -0.03637 0.01857 1.17428 0.81412 0.72099 0.64288 0.86124 0.91463 0.88715 0.05794 0.21643 0.16444 1.17428 0.81412 0.72100 0.64257 0.86097 0.91557 0.88658 0.05713 0.21812 0.16376 1.17431 0.81417 0.72952 0.64553 0.87802 0.91158 0.84522 0.06821 0.18313 0.10204 1.17431 0.81417 0.72949 0.64583 0.87613 0.91432 0.84441 0.06716 0.18502 0.10224 1.17441 0.81392 0.74947 0.43824 0.76370 0.89659 0.91578 0.19707 -0.10745 -0.29478 1.17429 0.81421 0.72306 0.62877 0.85636 0.91396 0.88778 0.06272 0.19510 0.14619 1.17429 0.81421 0.72303 0.62895 0.85670 0.91320 0.88814 0.06392 0.19418 0.14585 1.17430 0.81427 0.72449 0.61248 0.89657 0.90366 0.85494 0.18903 0.17882 0.05772 1.17432 0.81418 0.70930 0.82421 0.87138 0.90794 0.86042 0.15340 0.23023 0.18330 1.17432 0.81418 0.70928 0.82431 0.87248 0.90616 0.86115 0.15394 0.22908 0.18432 1.17437 0.81400 0.75048 0.55491 0.77215 0.91569 0.93147 0.23866 0.04663 0.18056 1.17437 0.81400 0.75043 0.55550 0.77212 0.91529 0.93177 0.23835 0.04595 0.18368 1.17441 0.81410 0.75272 0.54423 0.76259 0.91179 0.93202 0.23745 0.05354 0.08853 1.17441 0.81410 0.75274 0.54405 0.76280 0.91194 0.93157 0.23909 0.05555 0.08427 1.17441 0.81416 0.75422 0.54202 0.76801 0.92588 0.91106 0.23967 0.14661 -0.03012 0.51785 0.29008 0.50920 0.23936 0.50919 0.23911 0.51783 0.29035 0.51104 0.29632 0.52154 0.27988 0.52157 0.27915 0.51113 0.29590 0.51380 0.29652 0.51217 0.28378 0.51218 0.28387 0.51381 0.29646 0.51565 0.26959 0.51304 0.29549 0.51082 0.24340 0.51034 0.21563 0.51046 0.21508 0.51081 0.24329 0.51912 0.25547 0.51909 0.25459 0.51663 0.25808 0.51662 0.25815 0.51592 0.25446 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 S 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 0.186982 -0.119722 0.273839 -0.454110 -0.454106 -0.351734 -0.353094 0.453044 -0.402419 -0.402471 -0.406298 -0.728679 -0.729235 -0.378910 -0.381459 -0.271369 -0.270526 -0.245918 0.192066 0.251440 0.251702 0.191816 0.192636 0.198576 0.199288 0.192974 0.189678 0.204054 0.203951 0.189725 0.214757 0.191479 0.245783 0.274032 0.274461 0.245905 0.225411 0.226317 0.225293 0.225222 0.229621 0.00000 7.05355952e-01 -7.98328213e-01 -2.79716025e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7928 -2.0291 -0.0071 2.7077 -125.9744 -121.2578 -106.4512 7.4843 -0.1710 -0.0533 -8.0800 -3.3633 11.4433 7.4843 -0.1710 -0.0533 110.6499 -115.6813 0.3776 26.2216 -44.7059 0.8501 5.2506 -20.0541 -0.2411 0.1208 -3788.9876 -2419.8357 -956.9593 195.7950 -9.1737 255.8831 -4.5054 -8.2431 -4.6824 -1088.3731 -741.1388 -525.3874 -2.4150 -2.6092 22.9325 0 -1075.2774984 5.002E-9 1.349E-5 -6.0072525,-2.50055,8.5078024,5.5643758,-0.1271216,-0.0396158 C01 [X(C16H23N1S1)] 0.705356 -0.7983282 -0.0027972 @ -0.000027389 -0.000001618 -0.000004626 -0.000055351 -0.000001944 -0.000026762 0.000061477 0.000041397 -0.000004061 0.000024042 0.000006727 -0.000006680 0.000024879 0.000027217 0.000004413 -0.000003812 0.000017196 0.000006274 -0.000018828 0.000030872 0.000009397 -0.000007965 -0.000008324 0.000020812 0.000000540 0.000009435 0.000007207 0.000013470 0.000003968 0.000000125 0.000020049 0.000009797 -0.000004498 0.000008029 -0.000004362 0.000007237 0.000010187 -0.000014504 0.000016664 0.000006109 -0.000026337 -0.000015863 -0.000007314 -0.000024355 -0.000008367 0.000000473 0.000009111 0.000006077 0.000000878 0.000003882 -0.000007481 0.000010789 0.000012115 0.000001973 -0.000032615 -0.000010272 0.000013331 -0.000004611 0.000000547 0.000016226 0.000000214 -0.000010065 -0.000020661 -0.000007665 -0.000005551 -0.000007313 -0.000000525 -0.000007830 -0.000003324 -0.000005773 -0.000010708 -0.000011002 0.000010867 0.000006078 0.000007698 -0.000000786 -0.000016431 0.000004858 0.000004553 -0.000001618 0.000000716 -0.000002611 -0.000000394 -0.000004385 -0.000007263 0.000000836 0.000003991 -0.000000522 -0.000001926 -0.000003812 -0.000006836 0.000005833 -0.000003651 -0.000006188 -0.000000876 -0.000000048 0.000000813 0.000000819 -0.000008936 -0.000000677 -0.000011115 0.000006191 -0.000005118 -0.000003489 -0.000007346 0.000001749 0.000000252 0.000011567 -0.000005550 -0.000004852 0.000009004 -0.000002095 -0.000005636 -0.000005544 0.000002983 -0.000004858 0.000000941 0.000003577 -0.000005265 -0.000000403 0.000003814 -0.000003750 0.000000065 238.24289999999985 AuxInfo=1/0/N:18,11,16,17,9,10,14,15,4,5,6,7,12,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,15.3/rA:41SNCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s8;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210772 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 0 1 AuxInfo=1/0/N:18,11,16,17,9,10,14,15,4,5,6,7,12,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,15.3/rA:41SNCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s8;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13443.inp" -scrdir="/scratch/" chk=000210772-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 000210772 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000081 0.068933 0.019030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.6137528750 234 536 234 71 71 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 41 41 41 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 0 238.24289999999985 AuxInfo=1/0/N:18,11,16,17,9,10,14,15,4,5,6,7,12,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,15.3/rA:41SNCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s8;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714171 0.000000 3.404278 1.533304 0.000000 2.858317 2.495937 1.564099 0.000000 2.858458 2.494362 1.563963 2.511024 0.000000 5.689034 1.492656 2.563206 3.877869 2.991315 0.000000 5.685644 1.492507 2.563931 2.987742 3.876223 2.427026 0.000000 4.141715 2.533025 1.555082 2.592083 2.593486 3.103185 3.110150 0.000000 6.901153 2.502327 3.899822 4.961832 4.275430 1.544847 2.915044 4.575011 0.000000 6.899210 2.502743 3.900854 4.276357 4.958889 2.915002 1.545023 4.579968 2.517705 0.000000 7.648879 2.973709 4.475922 5.270668 5.269642 2.545554 2.546068 5.006360 1.543178 1.543181 0.000000 1.888097 3.915685 2.624651 1.538721 3.055668 5.164016 4.463083 3.181020 6.378129 5.804286 6.777864 0.000000 1.888100 3.915212 2.625712 3.056610 1.538759 4.465416 5.164273 3.184260 5.802911 6.376858 6.777432 2.776663 0.000000 4.839447 3.365056 2.596240 2.995633 3.883012 4.109270 3.325550 1.422395 5.421536 4.831882 5.478981 3.430173 4.304824 0.000000 4.824224 3.377608 2.598231 3.878754 2.994507 3.336800 4.132964 1.422357 4.845233 5.444657 5.500864 4.289102 3.419287 2.425776 0.000000 5.949154 4.584537 3.901934 4.389184 5.040145 5.052125 4.439258 2.475192 6.339655 5.843966 6.325147 4.626535 5.311690 1.412109 2.810762 0.000000 5.936721 4.593711 3.903174 5.035513 4.389839 4.444242 5.074359 2.474958 5.852620 6.361616 6.344103 5.296951 4.620598 2.810269 1.412223 2.434184 0.000000 6.437003 5.102751 4.425679 5.252491 5.255560 5.203490 5.213705 2.873098 6.539472 6.547390 6.728115 5.447179 5.452725 2.451050 2.451384 1.413084 1.413057 0.000000 3.804637 2.766796 2.214378 1.105163 3.493814 4.208555 2.662541 2.847455 5.169672 3.963715 5.152436 2.136693 4.088730 2.743602 4.259191 4.092160 5.234051 5.177770 0.000000 3.010675 2.628734 2.162971 1.105782 2.704485 4.013410 3.189058 3.515926 4.843498 4.160489 5.194103 2.177592 3.387660 4.039771 4.712101 5.447428 5.964792 6.281952 1.772852 0.000000 3.011448 2.626058 2.162056 2.703839 1.105758 3.196456 4.006475 3.516338 4.162316 4.835990 5.191868 3.387406 2.177354 4.712809 4.040970 5.966368 5.449383 6.283983 3.708098 2.425212 0.000000 3.805156 2.763710 2.213990 3.493667 1.105156 2.664219 4.208277 2.849743 3.958865 5.165841 5.149865 4.087696 2.137211 4.261742 2.748327 5.238462 4.098164 5.183440 4.374649 3.708611 1.772536 0.000000 6.207480 2.166405 2.950424 4.350344 3.567738 1.119007 2.698060 2.898048 2.181944 3.318194 2.817738 5.539248 4.882908 3.750980 2.866561 4.427550 3.705278 4.418957 4.541224 4.721248 4.036812 3.134207 0.000000 5.381740 2.133188 2.723035 4.131838 2.534869 1.101271 3.391058 3.333743 2.161935 3.917475 3.487421 5.226299 3.942976 4.577893 3.282534 5.504492 4.481216 5.475463 4.706366 4.216095 2.736014 1.896884 1.789861 0.000000 5.375735 2.132921 2.724722 2.530163 4.127882 3.391011 1.101257 3.346185 3.916785 2.161609 3.487468 3.941386 5.225237 3.285069 4.601106 4.489489 5.528944 5.493885 1.897824 2.721253 4.203855 4.704346 3.705658 4.238247 0.000000 6.203033 2.166120 2.950058 3.558487 4.352116 2.698638 1.119037 2.904416 3.319936 2.182489 2.819843 4.874809 5.542358 2.845758 3.781037 3.693353 4.456354 4.430224 3.121502 4.025782 4.718168 4.547270 2.484060 3.705624 1.789928 0.000000 7.671470 3.450207 4.713453 5.920120 4.910412 2.173575 3.909781 5.209597 1.107620 3.490162 2.195458 7.271774 6.386875 6.112643 5.199570 6.880217 6.080444 6.875735 6.174991 5.849861 4.862796 4.367084 2.485880 2.475339 4.956558 4.122858 0.000000 6.726928 2.757176 4.105529 4.975932 4.249922 2.170482 3.336818 5.088923 1.107332 2.809316 2.180267 6.379484 5.769829 6.012273 5.466490 7.071752 6.612300 7.346103 5.292198 4.618476 3.853747 4.041158 3.091099 2.468743 4.159867 4.016936 1.788428 0.000000 6.725503 2.758134 4.107185 4.255127 4.970413 3.337585 2.170362 5.094163 2.809387 1.107325 2.180073 5.775278 6.375774 5.458474 6.031165 6.607914 7.089909 7.353945 4.053305 3.855927 4.607794 5.283797 4.016140 4.161910 2.467300 3.091258 3.836442 2.647761 0.000000 7.668083 3.450396 4.714488 4.909186 5.917355 3.909308 2.173616 5.216536 3.490200 1.107599 2.195586 6.386843 7.270993 5.187392 6.139048 6.073870 6.907041 6.888059 4.369398 4.856999 5.841256 6.172539 4.120282 4.956729 2.475482 2.485705 4.351014 3.836633 1.788486 0.000000 8.541839 3.961098 5.488599 6.191934 6.189586 3.511025 3.511431 6.102400 2.195074 2.195090 1.106501 7.719041 7.717217 6.562830 6.583859 7.401010 7.419669 7.805737 6.059611 5.985795 5.982243 6.054653 3.839113 4.332068 4.331814 3.841142 2.568073 2.502671 2.502243 2.568508 0.000000 8.122142 3.420606 4.784796 5.693785 5.695519 2.838019 2.839036 4.968503 2.179832 2.179837 1.109709 7.143435 7.145719 5.294982 5.321163 5.917476 5.940894 6.226319 5.485392 5.813584 5.814022 5.487866 2.653882 3.824485 3.825623 2.656790 2.495609 3.093056 3.092896 2.495534 1.781940 0.000000 2.422431 4.679038 3.567003 2.183475 4.050516 6.035074 5.014627 4.157758 7.130580 6.257745 7.393015 1.103089 3.753423 4.167438 5.337809 5.318301 6.280705 6.281614 2.433942 2.527777 4.199215 5.118930 6.452905 6.172350 4.290775 5.485018 8.089000 7.059980 6.128800 6.725431 8.273603 7.806642 0.000000 2.465475 4.293651 2.886941 2.200311 3.443492 5.419281 4.754762 2.859286 6.760015 6.220241 7.124071 1.103626 2.997342 2.866371 3.856155 3.849551 4.636302 4.642540 2.538745 3.107034 4.053575 4.321084 5.579041 5.502036 4.298113 4.918481 7.586179 6.924032 6.370431 6.740526 8.134204 7.328502 1.791802 0.000000 2.465127 4.295217 2.889969 3.446560 2.200763 4.755040 5.425021 2.865195 6.217899 6.763477 7.125667 2.998337 1.103582 3.879094 2.850845 4.657886 3.840730 4.650816 4.324540 4.055620 3.107152 2.539226 4.924957 4.293364 5.509165 5.587611 6.737819 6.364082 6.925189 7.591478 8.134404 7.332856 4.022666 2.798000 0.000000 2.422381 4.677289 3.567602 4.050541 2.183319 5.018033 6.033641 4.161877 6.255485 7.126416 7.391112 3.753299 1.103102 5.353857 4.159460 6.297447 5.315589 6.290303 5.119170 4.197989 2.526517 2.434938 5.496542 4.294578 6.168217 6.456466 6.725849 6.120343 7.051501 8.085350 8.269397 7.809104 4.635386 4.022273 1.791746 0.000000 4.828657 3.462672 2.806591 2.651374 4.238480 4.501926 3.123356 2.186943 5.661047 4.598104 5.525278 3.135901 4.683921 1.095196 3.428566 2.158430 3.905113 3.430098 2.043463 3.649466 4.886261 4.819422 4.317357 5.082998 2.736474 2.805916 6.486957 6.148722 5.132665 4.819630 6.552539 5.444697 3.629631 2.719456 4.427987 5.777822 0.000000 4.801839 3.485399 2.810765 4.234011 2.647177 3.155006 4.534867 2.187464 4.630337 5.696262 5.564805 4.661933 3.110097 3.428934 1.095262 3.905657 2.158349 3.430245 4.818888 4.886955 3.651300 2.049121 2.853741 2.752425 5.110152 4.358508 4.853602 5.155225 6.177220 6.524853 6.590926 5.490824 5.756522 4.397234 2.682399 3.606039 4.351927 0.000000 6.654767 5.382155 4.768428 5.008252 6.001708 5.947011 4.992711 3.460224 7.136308 6.331719 6.929490 5.171941 6.234423 2.173562 3.906855 1.096161 3.431554 2.179412 4.513439 6.060854 6.876954 6.279276 5.320069 6.492293 4.892329 4.196309 7.713240 7.877141 7.117556 6.384204 7.964183 6.470420 5.687556 4.358437 5.587849 7.251735 2.472276 5.001808 0.000000 6.634925 5.396340 4.770394 5.996186 5.007847 5.006842 5.975983 3.460028 6.350943 7.167274 6.960674 6.214611 5.159378 3.906374 2.173597 3.431474 1.096172 2.179247 6.275097 6.875478 6.063223 4.520165 4.221764 4.890619 6.520814 5.357999 6.403195 7.129821 7.902280 7.750004 7.995446 6.508931 7.229728 5.559629 4.339443 5.678049 5.001274 2.471946 4.343842 0.000000 7.416501 6.155323 5.521127 6.315719 6.318984 6.173019 6.183619 3.968694 7.448765 7.457241 7.574695 6.438214 6.444041 3.446097 3.446312 2.184160 2.184049 1.095609 6.187721 7.358083 7.360370 6.193803 5.305688 6.445533 6.464766 5.317371 7.704165 8.310191 8.318577 7.717627 8.624317 6.967389 7.227149 5.565442 5.573768 7.236613 4.333265 4.333155 2.518776 2.518388 0.000000 C16H23NS 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 0 238.24289999999985 AuxInfo=1/0/N:18,11,16,17,9,10,14,15,4,5,6,7,12,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,15.3/rA:41SNCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s3;s6;s7;s9s10;s1s4;s1s5;s8;s8;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446598 0.3178133 0.2376270 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= 61871 LenC2= 11656 LenP2D= 37730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 227 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1074.94477454706 -1075.03666489084 -0.091890343784 -1075.26790583667 -0.231240945824 -1075.26859046298 -0.000684626310 -1075.27708537905 -0.008494916069 -1075.27768805065 -0.000602671606 -1075.27775095956 -0.000062908910 -1075.27775515809 -0.000004198525 -1075.27755354926 0.000201608824 -1075.27755436285 -0.000000813582 -1075.27755432023 0.000000042615 -1075.27755469533 -0.000000375104 -1075.27755470495 -0.000000009618 -1075.27755470630 -0.000000001350 -1075.27755470649 -0.000000000186 -1075.27755470655 -0.000000000065 -1075.27755471 16 1.070505867573e+03 -5.536903332627e+03 1.881506157472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502012. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.01D+02 8.01D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 5.02D+01 1.85D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.85D-01 9.09D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 8.03D-05 8.03D-04. 62 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.56D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.79D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 9.43D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.072 4.376 199.735 0.361 -0.014 179.451 259.145 6.125 361.881 1.216 -0.103 362.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4065.800S 2017-11-20T17:32:22.000+01:00 -88.05967 -13.98800 -9.94687 -9.91614 -9.91613 -9.91279 -9.91023 -9.91016 -9.90734 -9.90729 -9.90639 -9.90428 -9.90422 -9.89754 -9.89745 -9.88726 -9.88716 -9.88709 -7.66080 -5.68390 -5.67991 -5.66952 -0.83724 -0.77717 -0.75222 -0.71367 -0.68854 -0.68355 -0.67249 -0.67094 -0.65195 -0.58197 -0.57127 -0.55111 -0.54254 -0.53722 -0.52980 -0.49147 -0.48764 -0.45415 -0.45207 -0.41391 -0.40999 -0.40345 -0.39773 -0.39682 -0.38698 -0.38116 -0.37638 -0.37288 -0.36150 -0.36117 -0.35184 -0.33649 -0.33514 -0.32681 -0.32089 -0.31823 -0.30830 -0.29900 -0.29723 -0.29323 -0.27867 -0.27614 -0.26848 -0.25599 -0.25389 -0.22680 -0.22358 -0.17544 -0.16286 -0.04083 -0.03993 0.01892 0.03828 0.06213 0.08164 0.09230 0.09757 0.10367 0.10406 0.10903 0.10969 0.11824 0.12358 0.12532 0.12948 0.13017 0.13764 0.14774 0.14889 0.15273 0.15511 0.16549 0.17050 0.17816 0.18050 0.18238 0.18339 0.18718 0.20019 0.20294 0.20355 0.20751 0.20774 0.22367 0.22450 0.23025 0.23422 0.24431 0.24582 0.24993 0.26673 0.27480 0.27835 0.28693 0.29951 0.30183 0.30515 0.30571 0.30827 0.31536 0.32817 0.33082 0.34240 0.34813 0.34859 0.35612 0.36720 0.37056 0.38081 0.38574 0.39891 0.40528 0.40798 0.41062 0.42458 0.42730 0.42973 0.43980 0.45288 0.45634 0.46319 0.46746 0.47527 0.48135 0.49536 0.50517 0.51615 0.52227 0.52875 0.54514 0.55863 0.56147 0.57823 0.59657 0.60055 0.62344 0.62794 0.64977 0.65243 0.66845 0.68272 0.69039 0.71706 0.75375 0.77491 0.79646 0.80872 0.85620 0.86719 0.86964 0.90758 0.91110 0.91580 0.92508 0.95316 0.95475 0.96868 0.97994 0.99065 0.99483 1.02372 1.02564 1.05181 1.06205 1.08472 1.08610 1.09633 1.11017 1.13116 1.14132 1.14848 1.16001 1.17314 1.17416 1.19074 1.19298 1.22582 1.23468 1.23908 1.26038 1.28027 1.31506 1.33577 1.39766 1.39921 1.43188 1.46616 1.52034 1.53845 1.62324 5.16191 5.17684 5.24380 7.42989 22.34033 22.48459 22.54727 22.55786 22.57456 22.58712 22.60546 22.62243 22.64152 22.65741 22.68151 22.68682 22.69244 22.70344 22.71534 22.78472 31.59144 191.67201 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 S 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 0.186976 -0.119267 0.272545 -0.453958 -0.454000 -0.351617 -0.353143 0.453321 -0.402924 -0.402934 -0.405763 -0.728663 -0.729206 -0.378842 -0.381304 -0.271307 -0.270490 -0.245844 0.192068 0.251503 0.251772 0.191819 0.192614 0.198622 0.199348 0.193003 0.189739 0.204138 0.204030 0.189789 0.214707 0.191355 0.245772 0.274054 0.274478 0.245891 0.225355 0.226239 0.225292 0.225226 0.229608 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 S N C C C C C C C C C C C C C C C C 0.186976 -0.119267 0.272545 -0.010387 -0.010410 0.039619 0.039208 0.453321 -0.009047 -0.009114 0.000299 -0.208838 -0.208836 -0.153487 -0.155065 -0.046016 -0.045265 -0.016237 0.00000 -8.25866013e-01 6.72551106e-01 -4.86819366e-04 1.81071919e+02 4.37609016e+00 1.99734622e+02 3.61381625e-01 -1.40666924e-02 1.79450519e+02 -27.5915 -0.0019 -0.0013 -0.0008 7.4559 11.6558 19.7594 54.9561 65.2387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.2300 54.9379 65.0499 67.4677 130.8501 144.9189 153.5407 216.8805 221.3418 233.9565 253.6157 276.9026 310.5699 311.1094 354.6001 393.2588 402.8831 411.8539 423.4024 441.2978 470.8475 487.6965 500.3573 532.5602 618.3089 623.5798 629.6244 650.9304 678.8765 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