Gaussian 09 GINC-KIMIK2028 CBGUSER 000249819 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1319.inp" -scrdir="/scratch/" chk=000249819.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 000249819 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 27 3 4 8 5 9 15 6 16 17 7 18 19 7 20 21 22 23 10 11 24 25 26 12 28 13 29 14 30 14 31 32 1.4455 0.9789 1.5579 1.5428 1.5282 1.54 1.5305 1.1188 1.5323 1.109 1.1053 1.534 1.1048 1.1082 1.5337 1.1104 1.1049 1.1061 1.1061 1.4021 1.4015 1.0957 1.0966 1.0978 1.3976 1.0891 1.3974 1.0925 1.3986 1.0883 1.3983 1.0885 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 2 2 10 3 3 3 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 27 3 4 8 4 8 8 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 110.4544 110.195 103.9479 108.4954 112.252 112.0984 109.486 110.2455 111.3395 107.5256 110.8023 108.2231 108.5809 111.8386 108.5435 109.54 109.5698 110.6483 106.5372 111.0954 109.9279 109.6079 110.2297 109.5016 106.3633 111.5631 108.7652 109.9358 109.5378 110.3871 106.508 110.5216 110.2455 109.8525 110.1885 109.9105 106.0268 120.8045 119.7698 119.4019 111.2853 111.9245 111.3599 107.2214 107.2775 107.5298 120.2208 120.1593 119.6199 120.3163 119.3291 120.3519 120.177 119.8626 119.9604 120.113 119.8586 120.0279 119.7652 120.1027 120.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 3 3 4 4 2 2 2 9 9 9 15 15 15 2 2 2 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 11 11 2 2 10 10 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 1 1 1 2 2 2 2 2 2 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 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 4 8 5 9 15 5 9 15 5 9 15 6 16 17 6 16 17 6 16 17 10 11 10 11 10 11 7 18 19 7 18 19 7 18 19 24 25 26 24 25 26 24 25 26 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 -43.8363 -164.307 79.2371 -62.1419 61.2585 -179.9174 53.1982 176.5986 -64.5773 176.9171 -59.6825 59.1416 66.9803 -54.0197 -169.9719 -52.094 -173.094 70.9538 -177.2594 61.7405 -54.2117 -168.3514 13.4331 -46.4339 135.3506 78.8202 -99.3953 -56.548 -178.8302 64.6011 179.7396 57.4574 -59.1113 60.7965 -61.4857 -178.0544 179.8945 -60.1506 60.2501 -57.0232 62.9317 -176.6676 61.7037 -178.3414 -57.9407 53.8158 -67.118 176.6212 174.2188 53.2851 -62.9758 -68.6012 170.4651 54.2042 58.8299 -63.231 -179.7202 -179.0632 58.876 -57.6133 -62.3816 175.5576 59.0683 -57.0725 65.0219 -178.4881 63.4095 -174.4962 -58.0061 -179.6195 -57.5252 58.9649 -179.0212 0.9845 -0.7992 179.2065 179.112 -0.2905 0.8713 -178.5311 0.2216 -179.8783 -179.7841 0.1159 -0.3651 179.8793 179.0312 -0.7244 0.2909 -179.9316 -179.609 0.1685 -0.2196 -179.997 179.5357 -0.2417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6920 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.85D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00291 0.00472 0.00522 0.00602 0.00685 0.01449 0.01834 0.02010 0.02063 0.02098 0.02110 0.02114 0.02115 0.02119 0.02121 0.02180 0.03502 0.03696 0.04176 0.04324 0.04690 0.04798 0.04841 0.05096 0.05317 0.05486 0.05582 0.05812 0.06664 0.07634 0.07948 0.08056 0.08217 0.08370 0.08630 0.09142 0.09964 0.12035 0.13471 0.15008 0.15243 0.15829 0.15986 0.16000 0.16001 0.16004 0.16013 0.16115 0.16251 0.17511 0.17754 0.20099 0.21990 0.22013 0.23845 0.26261 0.26734 0.27451 0.28286 0.28638 0.28962 0.29740 0.30209 0.31275 0.32048 0.32578 0.32717 0.32854 0.33026 0.33056 0.33153 0.33165 0.33186 0.33795 0.34021 0.34144 0.34575 0.34979 0.35004 0.35051 0.35083 0.36762 0.41802 0.42321 0.45645 0.45883 0.46037 0.47028 0.51239 RFO step: Lambda=-3.02696831D-08. 1 2 0.00058428 0.00000017 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.80920 1.87423 2.96576 2.93683 2.91615 2.93077 2.92252 2.09770 2.91660 2.08983 2.09403 2.91928 2.09416 2.09427 2.92015 2.09012 2.09281 2.09880 2.09233 2.68372 2.68071 2.08881 2.09497 2.08726 2.66892 2.07147 2.67092 2.06940 2.67245 2.07147 2.67025 2.07165 2.07080 1.88661 1.90557 1.82097 1.91878 1.93628 1.97510 1.90090 1.93259 1.96699 1.86598 1.93578 1.87266 1.88537 1.97008 1.88240 1.88455 1.93312 1.92125 1.86884 1.96136 1.89997 1.89719 1.92875 1.90306 1.87110 1.93787 1.90031 1.91016 1.90915 1.92976 1.87530 1.92747 1.91166 1.92161 1.91152 1.92575 1.86478 2.12286 2.09524 2.06348 1.92296 1.94531 1.95717 1.85863 1.88378 1.89226 2.11088 2.09686 2.07545 2.11087 2.07173 2.10047 2.09969 2.08931 2.09419 2.09997 2.08908 2.09413 2.08138 2.10021 2.10158 -1.06039 -3.13123 1.11599 -1.08093 1.09881 -3.11549 0.91648 3.09622 -1.11809 3.05918 -1.04427 1.02461 1.11915 -1.02218 -3.03621 -0.93064 -3.07197 1.19720 -3.11569 1.02616 -0.98786 -2.88333 0.32011 -0.74760 2.45584 1.41461 -1.66513 -0.96711 -3.10956 1.14093 3.11877 0.97632 -1.05638 1.06333 -1.07912 -3.11182 3.05134 -1.17243 0.95274 -1.05385 1.00556 3.13073 0.99383 3.05324 -1.10478 0.96346 -1.13943 3.09862 3.07620 0.97332 -1.07183 -1.14357 3.03673 0.99158 0.99652 -1.11010 3.12745 3.12268 1.01606 -1.02958 -1.10813 3.06843 1.02279 -0.97642 1.13028 -3.10491 1.12123 -3.05526 -1.00726 -3.10016 -0.99345 1.05454 -3.09469 0.04520 -0.01386 3.12602 3.09755 -0.02835 0.01573 -3.11017 0.00271 -3.13908 -3.13719 0.00419 -0.00647 3.14119 3.11918 -0.01635 0.00686 -3.13980 -3.13452 0.00200 -0.00501 -3.14153 3.13050 -0.00602 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 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-0.00040 -0.00015 -0.00019 -0.00021 -0.00035 -0.00039 -0.00041 -0.00004 -0.00022 -0.00028 -0.00023 -0.00040 -0.00046 -0.00011 -0.00028 -0.00034 0.00066 0.00083 0.00078 0.00095 0.00060 0.00078 0.00027 0.00035 0.00033 0.00021 0.00029 0.00027 0.00026 0.00034 0.00032 0.00025 0.00002 0.00001 0.00031 0.00008 0.00007 0.00029 0.00007 0.00005 0.00040 0.00039 0.00022 0.00061 0.00060 0.00043 0.00075 0.00074 0.00056 -0.00012 -0.00014 -0.00024 -0.00021 -0.00023 -0.00033 -0.00016 -0.00018 -0.00028 -0.00019 -0.00017 -0.00002 -0.00021 -0.00018 -0.00003 -0.00002 0.00000 0.00016 0.00016 0.00028 -0.00002 0.00010 -0.00013 -0.00020 0.00003 -0.00004 0.00002 0.00005 -0.00009 -0.00007 -0.00006 -0.00002 0.00002 0.00005 -0.00004 -0.00006 -0.00007 -0.00009 0.00006 0.00008 0.00003 0.00004 2.80918 1.87431 2.96577 2.93690 2.91605 2.93079 2.92251 2.09773 2.91657 2.08981 2.09404 2.91927 2.09416 2.09427 2.92020 2.09009 2.09279 2.09881 2.09230 2.68366 2.68078 2.08885 2.09506 2.08720 2.66894 2.07150 2.67086 2.06942 2.67244 2.07148 2.67028 2.07166 2.07080 1.88636 1.90569 1.82110 1.91871 1.93621 1.97511 1.90078 1.93267 1.96707 1.86592 1.93565 1.87271 1.88535 1.97004 1.88254 1.88432 1.93320 1.92122 1.86893 1.96145 1.89988 1.89716 1.92868 1.90307 1.87117 1.93774 1.90033 1.91012 1.90921 1.92970 1.87545 1.92745 1.91168 1.92149 1.91154 1.92573 1.86490 2.12297 2.09510 2.06350 1.92291 1.94535 1.95718 1.85845 1.88399 1.89222 2.11084 2.09695 2.07540 2.11087 2.07159 2.10061 2.09971 2.08927 2.09421 2.09995 2.08908 2.09414 2.08138 2.10021 2.10158 -1.06019 -3.13107 1.11624 -1.08126 1.09843 -3.11589 0.91633 3.09602 -1.11829 3.05883 -1.04466 1.02421 1.11910 -1.02240 -3.03648 -0.93086 -3.07237 1.19674 -3.11580 1.02588 -0.98820 -2.88267 0.32094 -0.74683 2.45679 1.41521 -1.66435 -0.96683 -3.10920 1.14126 3.11897 0.97660 -1.05612 1.06360 -1.07877 -3.11149 3.05159 -1.17241 0.95274 -1.05354 1.00565 3.13080 0.99412 3.05331 -1.10473 0.96386 -1.13904 3.09883 3.07681 0.97392 -1.07140 -1.14282 3.03746 0.99215 0.99640 -1.11024 3.12721 3.12246 1.01582 -1.02991 -1.10829 3.06825 1.02252 -0.97661 1.13011 -3.10493 1.12102 -3.05544 -1.00730 -3.10018 -0.99345 1.05470 -3.09453 0.04547 -0.01388 3.12613 3.09742 -0.02855 0.01576 -3.11021 0.00274 -3.13904 -3.13728 0.00413 -0.00652 3.14117 3.11919 -0.01630 0.00682 -3.13986 -3.13459 0.00191 -0.00495 -3.14145 3.13052 -0.00598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.002701 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.153926e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 27 3 4 8 5 9 15 6 16 17 7 18 19 7 20 21 22 23 10 11 24 25 26 12 28 13 29 14 30 14 31 32 1.4866 0.9918 1.5694 1.5541 1.5432 1.5509 1.5465 1.1101 1.5434 1.1059 1.1081 1.5448 1.1082 1.1082 1.5453 1.106 1.1075 1.1106 1.1072 1.4202 1.4186 1.1053 1.1086 1.1045 1.4123 1.0962 1.4134 1.0951 1.4142 1.0962 1.413 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 2 2 10 3 3 3 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 27 3 4 8 4 8 8 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 108.0946 109.181 104.3341 109.9382 110.9407 113.1647 108.9135 110.7295 112.7001 106.913 110.912 107.2953 108.0235 112.8772 107.8534 107.977 110.7598 110.0796 107.0768 112.3776 108.8601 108.7008 110.5091 109.037 107.2064 111.0316 108.8797 109.4439 109.3862 110.5672 107.4468 110.4359 109.5299 110.1001 109.5222 110.3371 106.8438 121.6312 120.0485 118.2286 110.1775 111.4581 112.1377 106.4916 107.9327 108.4183 120.9442 120.141 118.9147 120.944 118.7015 120.3483 120.3031 119.7088 119.9881 120.3192 119.6953 119.9847 119.2543 120.3334 120.4117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 3 3 4 4 2 2 2 9 9 9 15 15 15 2 2 2 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 11 11 2 2 10 10 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 1 1 1 2 2 2 2 2 2 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 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 8 5 9 15 5 9 15 5 9 15 6 16 17 6 16 17 6 16 17 10 11 10 11 10 11 7 18 19 7 18 19 7 18 19 24 25 26 24 25 26 24 25 26 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 -60.7559 -179.406 63.9414 -61.9324 62.9572 -178.5046 52.5104 177.4001 -64.0617 175.2782 -59.8321 58.7061 64.1223 -58.5669 -173.9618 -53.3215 -176.0107 68.5944 -178.5161 58.7947 -56.6002 -165.2028 18.341 -42.8344 140.7094 81.0511 -95.405 -55.4111 -178.1646 65.3705 178.6922 55.9388 -60.5262 60.9245 -61.8289 -178.2939 174.8288 -67.1755 54.5877 -60.3813 57.6145 179.3777 56.942 174.9378 -63.2991 55.2021 -65.2844 177.5376 176.2534 55.7669 -61.4111 -65.522 173.9916 56.8136 57.0965 -63.6041 179.1896 178.9163 58.2157 -58.9906 -63.4914 175.808 58.6016 -55.9447 64.7604 -177.8983 64.2415 -175.0533 -57.712 -177.626 -56.9208 60.4205 -177.3126 2.5896 -0.7942 179.108 177.4765 -1.6244 0.9011 -178.1998 0.1555 -179.8563 -179.7478 0.2403 -0.3705 179.9769 178.7156 -0.9369 0.3933 -179.8975 -179.5948 0.1144 -0.2873 -179.9963 179.3642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445520 0.000000 2.464009 1.557881 0.000000 2.354747 1.542792 2.574394 0.000000 2.967032 2.541451 1.539993 2.968226 0.000000 2.913449 2.546944 2.981084 1.532294 2.520926 0.000000 3.529817 2.966772 2.534823 2.535284 1.534018 1.533719 0.000000 2.413832 1.528230 2.560036 2.507722 3.909515 3.882029 4.364707 0.000000 2.974066 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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 H 1S|2S|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 1.13227 0.85947 0.93744 0.92894 1.34417 1.14495 0.97632 0.53475 0.38522 0.22021 1.17444 0.81374 0.73459 0.58505 0.89887 0.89174 0.73292 -0.04169 0.03084 -0.02815 1.17431 0.81407 0.72118 0.57637 0.87195 0.85614 0.89459 0.02529 0.05092 0.16105 1.17428 0.81409 0.72456 0.63671 0.88061 0.88990 0.89898 0.09219 0.17128 0.21569 1.17428 0.81417 0.72191 0.62693 0.86232 0.90187 0.90141 0.09979 0.15052 0.15981 1.17427 0.81424 0.72271 0.62452 0.85899 0.88144 0.92706 0.07434 0.12679 0.19267 1.17428 0.81424 0.72348 0.61896 0.90726 0.86589 0.89120 0.17527 0.06632 0.17062 1.17437 0.81376 0.75335 0.42854 0.91227 0.80828 0.87955 -0.16245 0.08482 -0.07624 1.17420 0.81426 0.72278 0.70826 0.93422 0.90123 0.89240 0.24140 0.19602 0.16992 1.17433 0.81399 0.74988 0.52867 0.93342 0.81798 0.88767 0.08714 0.21974 0.18382 1.17435 0.81399 0.74995 0.54778 0.92476 0.81138 0.89473 0.02994 0.22627 0.24816 1.17438 0.81409 0.75410 0.52205 0.92582 0.80855 0.88849 0.00681 0.21149 0.15517 1.17439 0.81410 0.75473 0.51769 0.93348 0.80585 0.88193 0.04559 0.19296 0.10650 1.17438 0.81414 0.75474 0.52464 0.94200 0.80663 0.87402 0.14066 0.16627 0.05199 0.51395 0.28815 0.51147 0.25923 0.51550 0.26341 0.51608 0.28919 0.51208 0.28800 0.51014 0.26582 0.51619 0.28535 0.51556 0.29207 0.51594 0.28207 0.51369 0.25698 0.51821 0.29482 0.51239 0.23486 0.49356 0.18346 0.52114 0.25101 0.51292 0.20678 0.52028 0.25290 0.52011 0.25235 0.51996 0.25005 -0.1745 -1.5502 0.3035 1.5892 -81.7331 -86.8701 -81.2491 1.7213 -0.7148 -0.5622 1.5510 -3.5860 2.0350 1.7213 -0.7148 -0.5622 48.3502 5.6946 -9.9073 2.3755 2.2324 -0.2667 10.1631 -3.6899 2.4691 -11.8481 -2593.6327 -692.5550 -490.6251 10.2198 16.2007 15.5257 -16.2767 17.0977 -24.3531 -585.6666 -535.4151 -206.0104 -33.0913 -4.2655 2.9778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486565 0.000000 2.491182 1.569413 0.000000 2.401884 1.554102 2.573270 0.000000 2.992343 2.567371 1.550897 2.966007 0.000000 2.944477 2.581135 3.008628 1.543398 2.537977 0.000000 3.564836 3.012461 2.572154 2.545939 1.544814 1.545276 0.000000 2.481078 1.543158 2.598035 2.520176 3.955552 3.917772 4.422028 0.000000 3.038506 2.593861 1.546529 3.960704 2.551323 4.443138 3.936433 3.115285 0.000000 3.807091 2.587837 3.070198 3.296084 4.532243 4.693244 4.950554 1.420164 3.507701 0.000000 2.796954 2.566314 3.817584 3.407590 5.072429 4.786524 5.541665 1.418572 4.072705 2.436184 0.000000 4.932926 3.887081 4.441478 4.532196 5.931971 6.003135 6.348319 2.464604 4.643951 1.412333 2.817678 0.000000 4.202335 3.873512 4.988382 4.615476 6.355326 6.077859 6.820967 2.464136 5.084294 2.817401 1.413392 2.439204 0.000000 5.099130 4.398378 5.248332 5.085611 6.725337 6.604980 7.172684 2.856158 5.330031 2.451578 2.451684 1.414198 1.413034 0.000000 3.427622 2.170005 1.110056 2.806743 2.158970 3.362999 2.790795 2.796856 2.164790 2.743885 4.182661 4.093048 5.170575 5.142403 0.000000 2.591163 2.166113 3.515282 1.105889 3.959476 2.194320 3.510863 2.715688 4.749871 3.639601 3.157904 4.656107 4.291393 4.935850 3.810427 0.000000 3.366159 2.169367 2.858078 1.108111 3.396461 2.187312 2.839378 2.700058 4.287254 2.975923 3.768043 4.157582 4.759025 4.927802 2.640584 1.780622 0.000000 3.997559 3.522155 2.178188 3.978365 1.108182 3.506183 2.194104 4.763941 2.747169 5.128709 5.946214 6.494777 7.159073 7.401223 2.487440 5.015494 4.235660 0.000000 2.666474 2.834125 2.176152 3.355663 1.108240 2.796835 2.175201 4.282961 2.782010 5.118426 5.164471 6.480843 6.517806 7.089561 3.074117 4.161790 4.056226 1.784057 0.000000 2.625025 2.858272 3.409243 2.170291 2.807605 1.106044 2.178498 4.257121 4.627764 5.273456 4.886619 6.555689 6.249708 6.981043 4.041442 2.491201 3.090495 3.818870 2.611033 0.000000 3.934456 3.529872 4.012323 2.178653 3.505608 1.107466 2.194713 4.696364 5.496447 5.354241 5.512571 6.587729 6.718898 7.195908 4.183794 2.536728 2.497892 4.359452 3.814207 1.784465 0.000000 4.308797 3.411278 2.846109 2.826214 2.183367 2.183672 1.110635 4.589936 4.254702 4.804170 5.844606 6.157131 7.001348 7.142610 2.609407 3.844882 2.668598 2.517642 3.093199 3.094363 2.510239 0.000000 4.327885 4.021762 3.528294 3.508912 2.188149 2.191587 1.107213 5.483363 4.735365 6.054967 6.541554 7.454600 7.856552 8.261937 3.797908 4.357974 3.849430 2.529648 2.504620 2.507262 2.543344 1.781034 0.000000 4.056638 3.547267 2.189254 4.758205 2.801199 5.056186 4.232119 4.090670 1.105349 4.233300 5.124224 5.324981 6.057745 6.149584 2.480822 5.653198 4.958390 2.537360 3.150385 5.310919 6.066878 4.420599 4.905267 0.000000 2.790543 2.922983 2.207979 4.321369 2.800079 4.646628 4.253470 3.583521 1.108611 4.283735 4.253212 5.369909 5.345049 5.832391 3.101300 4.987985 4.880891 3.073949 2.572778 4.564508 5.748552 4.810685 4.911283 1.773848 0.000000 3.384257 2.832488 2.213401 4.294146 3.527280 5.089281 4.774418 2.758908 1.104530 2.944377 3.585503 3.852937 4.362252 4.480492 2.551290 4.950167 4.508865 3.776513 3.796317 5.323315 6.105235 4.980824 5.671323 1.787067 1.795206 0.000000 0.991802 2.027164 2.656653 3.277880 3.307793 3.837601 4.213997 2.679161 2.649818 3.946749 2.844556 4.971255 4.149588 5.060266 3.656433 3.508099 4.137866 4.152562 2.882308 3.505007 4.871674 4.942203 4.950588 3.688126 2.166370 2.896373 0.000000 4.208845 2.804328 2.797771 3.345579 4.157908 4.546200 4.516589 2.186740 3.385531 1.096173 3.436268 2.166420 3.913405 3.436335 2.105273 3.951898 2.799663 4.590829 4.936928 5.283614 5.166370 4.172201 5.604392 3.879575 4.341027 3.004851 4.404377 0.000000 2.383105 2.743165 4.105195 3.509642 5.129325 4.686356 5.582468 2.168785 4.359846 3.425693 1.095082 3.912564 2.181956 3.445025 4.695310 3.095272 4.141839 6.081297 4.998937 4.541491 5.425051 6.071572 6.480060 5.460538 4.276823 4.056840 2.439831 4.339354 0.000000 5.916883 4.761347 5.095601 5.313986 6.563303 6.733763 6.944097 3.452994 5.268527 2.175042 3.913823 1.096177 3.434899 2.179727 4.548914 5.519625 4.765044 7.002731 7.223521 7.389917 7.255614 6.599320 8.044459 5.780768 6.105381 4.459931 5.953638 2.485612 5.008660 0.000000 4.808521 4.741380 5.929217 5.438897 7.234940 6.850940 7.700497 3.452315 5.950099 3.913629 2.175926 3.435137 1.096271 2.178721 6.202771 4.963438 5.678163 8.074680 7.282807 6.900541 7.465144 7.957735 8.698513 6.949413 6.067961 5.230854 4.701567 5.009642 2.509825 4.344715 0.000000 6.159991 5.494130 6.312512 6.139154 7.804230 7.669106 8.247288 3.951975 6.316738 3.445529 3.446285 2.183134 2.182922 1.095820 6.157447 5.935000 5.928207 8.450334 8.175105 8.051070 8.217807 8.175720 9.340631 7.086454 6.815816 5.401052 6.082893 4.339648 4.353193 2.515514 2.515640 0.000000 1.3522345 0.4424709 0.4202613 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= 174 174 174 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6899 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.64D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.302125215874 -580.396960633295 -0.094835417421 -580.607869431070 -0.210908797775 -580.613059775877 -0.005190344807 -580.616735853900 -0.003676078022 -580.616919124713 -0.000183270813 -580.616936655037 -0.000017530324 -580.616940759933 -0.000004104896 -580.616969871264 -0.000029111331 -580.616970085347 -0.000000214083 -580.616970062054 0.000000023294 -580.616970133224 -0.000000071171 -580.616970138026 -0.000000004802 -580.616970138123 -0.000000000096 -580.616970138147 -0.000000000025 -580.616970138146 0.000000000001 -580.616970138 16 5.780345292992e+02 -3.202678670016e+03 1.117838022568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.86420912e-02 -6.09889506e-01 1.19423503e-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 8 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 -0.011675474 0.014805339 -0.014032276 0.007442901 -0.000138326 0.008771224 -0.002464252 -0.002121545 0.005413252 0.000554085 0.005715743 0.003595092 -0.002959519 -0.001928866 0.001666701 -0.004586269 0.006609923 -0.001957483 -0.008582042 0.001157036 -0.000484665 -0.010167271 -0.000712471 0.000472541 0.006898004 -0.004081982 0.003758879 -0.001451193 -0.002385192 0.004923614 -0.001360606 0.005650430 -0.008270639 0.002536422 -0.004746644 0.008317097 0.005983571 0.003573822 -0.005040164 0.010970176 -0.000597999 0.000908559 -0.002309299 0.001736550 -0.005801677 0.001248375 -0.002715264 -0.000331139 0.000197052 -0.001898924 0.001043684 0.000411378 -0.002554685 0.000646701 0.000608513 0.000986510 -0.000140006 0.000582066 -0.001778149 0.001797398 0.000078196 0.001204274 0.001699615 0.001971763 -0.001207208 0.002073443 -0.001310902 0.000396366 -0.000174361 -0.004358271 -0.004243308 0.000357364 -0.002744281 0.000174830 -0.007906895 0.004523017 -0.000882129 -0.000217258 0.002368682 -0.007159782 -0.006129628 -0.002241509 -0.002036787 0.003548436 -0.001304865 0.000078609 -0.000223620 0.002126342 -0.002670085 0.004237351 0.003439945 0.002271402 -0.003338960 0.005575269 -0.000501488 0.000817816 0.014805339 0.004521968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.622170269712 -580.622191321913 -0.000021052201 -580.622191046386 0.000000275527 -580.622191492547 -0.000000446161 -580.622191498491 -0.000000005943 -580.622191499575 -0.000000001084 -580.622191499651 -0.000000000077 -580.622191499665 -0.000000000014 -580.622191500 8 5.774800256891e+02 -3.180565649383e+03 1.107122623742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13236 0.85940 0.94245 0.94119 1.30808 1.16291 0.96315 0.51193 0.41068 0.23809 1.17451 0.81374 0.73263 0.61719 0.88551 0.88793 0.71902 -0.03780 0.03748 -0.01357 1.17434 0.81407 0.72148 0.58143 0.86693 0.84997 0.89420 0.02460 0.05271 0.13670 1.17430 0.81410 0.72460 0.64381 0.87951 0.88738 0.89337 0.09563 0.16836 0.19980 1.17429 0.81418 0.72166 0.63610 0.85596 0.89652 0.90410 0.09971 0.13407 0.16760 1.17428 0.81425 0.72273 0.63051 0.85198 0.87935 0.92857 0.07188 0.12784 0.19151 1.17430 0.81425 0.72309 0.62684 0.90431 0.85996 0.88908 0.17193 0.06885 0.17133 1.17442 0.81381 0.75151 0.45309 0.90208 0.81191 0.86356 -0.15931 0.05659 -0.04704 1.17424 0.81428 0.72137 0.71722 0.92623 0.89147 0.89149 0.23836 0.19792 0.18520 1.17437 0.81401 0.74960 0.54897 0.92518 0.82020 0.87252 0.08198 0.21846 0.18708 1.17438 0.81402 0.74951 0.56016 0.91679 0.81621 0.88060 0.03969 0.22275 0.24800 1.17441 0.81412 0.75405 0.53321 0.91677 0.81250 0.87473 0.00626 0.20260 0.16034 1.17442 0.81413 0.75458 0.52948 0.92385 0.81134 0.86745 0.04533 0.18843 0.11438 1.17442 0.81416 0.75464 0.53828 0.93596 0.80798 0.85935 0.13738 0.15553 0.06908 0.51755 0.29368 0.51278 0.25798 0.51388 0.27295 0.51468 0.29765 0.51130 0.28347 0.51156 0.26228 0.51481 0.29025 0.51387 0.29993 0.51505 0.28338 0.51041 0.26552 0.51100 0.29397 0.50997 0.24563 0.48885 0.18123 0.51765 0.25785 0.51257 0.21561 0.51642 0.26028 0.51631 0.25992 0.51601 0.25652 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 O 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 -0.470232 0.183354 -0.116433 -0.480849 -0.404193 -0.392902 -0.403940 0.379388 -0.757775 -0.392365 -0.422102 -0.248991 -0.223389 -0.246777 0.188762 0.229233 0.213163 0.187672 0.205231 0.226159 0.194943 0.186200 0.201577 0.224068 0.195028 0.244397 0.329921 0.224499 0.271817 0.223297 0.223767 0.227472 0.00000 1.14850770e-01 -5.40618918e-01 1.78838919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2919 -1.3741 0.4546 1.4765 -81.6192 -86.7124 -81.8868 1.8714 -1.3559 -0.9727 1.7869 -3.3063 1.5193 1.8714 -1.3559 -0.9727 51.4972 6.0538 -8.5768 3.1772 3.8529 2.7191 11.7725 -4.1274 2.9928 -12.8349 -2651.8015 -728.0983 -488.7913 3.3958 15.4484 3.7167 -16.8392 7.3920 -20.2435 -600.6962 -552.9043 -209.3582 -35.0968 -7.7561 -1.1417 0 -580.6221915 8.731E-9 1.657E-5 1.3285331,-2.4581258,1.1295926,1.3913265,-1.008053,-0.7231418 C01 [X(C13H18O1)] 0.1148508 -0.5406189 0.1788389 @ 0.000000871 0.000049360 -0.000006737 0.000026911 -0.000027069 -0.000002860 0.000004113 0.000012185 -0.000002142 -0.000001306 0.000033760 0.000002534 -0.000008213 0.000006408 -0.000018818 -0.000001971 0.000038751 -0.000027172 -0.000015613 -0.000010894 0.000026738 -0.000031852 -0.000026752 0.000030859 0.000032921 -0.000009454 0.000032615 -0.000024174 0.000019582 -0.000017878 0.000058252 0.000018555 -0.000010013 0.000007721 0.000000602 -0.000002943 -0.000025237 -0.000008553 0.000000027 -0.000000807 -0.000014490 0.000013277 0.000005332 -0.000001584 0.000006868 -0.000002096 0.000000217 0.000008788 0.000000888 -0.000020595 -0.000001125 0.000001156 0.000004400 0.000005280 0.000004235 0.000006454 -0.000002798 0.000011346 -0.000005437 -0.000001066 0.000007886 -0.000007378 0.000002106 0.000003816 0.000004000 -0.000002894 0.000009863 0.000004797 -0.000020638 -0.000025767 -0.000002466 -0.000009234 -0.000011192 -0.000003837 -0.000025675 -0.000020603 0.000015730 -0.000005693 0.000014275 -0.000034142 -0.000004903 -0.000003261 -0.000013475 0.000008896 -0.000011922 -0.000006014 0.000005252 -0.000008819 -0.000009426 0.000005804 0.000004566 -0.000005933 0.000004407 -0.000001322 -0.000007300 0.000009137 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249819 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1947.inp" -scrdir="/scratch/" chk=000249819-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 000249819 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000047 0.108285 0.030612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.183779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.3408358957 176 408 176 52 52 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 32 32 32 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486565 0.000000 2.491182 1.569413 0.000000 2.401884 1.554102 2.573270 0.000000 2.992343 2.567372 1.550897 2.966007 0.000000 2.944477 2.581135 3.008629 1.543398 2.537976 0.000000 3.564836 3.012462 2.572154 2.545938 1.544814 1.545276 0.000000 2.481078 1.543157 2.598035 2.520176 3.955552 3.917772 4.422028 0.000000 3.038506 2.593861 1.546529 3.960704 2.551324 4.443138 3.936433 3.115285 0.000000 3.807090 2.587836 3.070198 3.296084 4.532243 4.693244 4.950553 1.420163 3.507701 0.000000 2.796954 2.566315 3.817585 3.407591 5.072430 4.786525 5.541665 1.418573 4.072706 2.436184 0.000000 4.932926 3.887080 4.441478 4.532196 5.931971 6.003135 6.348318 2.464603 4.643951 1.412333 2.817678 0.000000 4.202334 3.873511 4.988382 4.615476 6.355326 6.077859 6.820966 2.464136 5.084293 2.817400 1.413392 2.439204 0.000000 5.099130 4.398378 5.248332 5.085611 6.725337 6.604980 7.172684 2.856158 5.330030 2.451577 2.451683 1.414198 1.413034 0.000000 3.427623 2.170006 1.110057 2.806743 2.158970 3.362999 2.790795 2.796856 2.164791 2.743885 4.182662 4.093048 5.170575 5.142403 0.000000 2.591163 2.166114 3.515283 1.105890 3.959477 2.194320 3.510863 2.715688 4.749871 3.639601 3.157904 4.656107 4.291392 4.935850 3.810428 0.000000 3.366159 2.169368 2.858078 1.108111 3.396462 2.187313 2.839378 2.700058 4.287254 2.975922 3.768043 4.157582 4.759025 4.927801 2.640584 1.780622 0.000000 3.997559 3.522156 2.178188 3.978365 1.108182 3.506183 2.194104 4.763941 2.747169 5.128709 5.946214 6.494776 7.159072 7.401222 2.487440 5.015494 4.235660 0.000000 2.666474 2.834125 2.176152 3.355663 1.108239 2.796836 2.175201 4.282961 2.782010 5.118426 5.164471 6.480843 6.517805 7.089561 3.074117 4.161791 4.056227 1.784057 0.000000 2.625025 2.858272 3.409243 2.170291 2.807605 1.106044 2.178498 4.257121 4.627764 5.273456 4.886620 6.555689 6.249708 6.981043 4.041442 2.491201 3.090495 3.818869 2.611033 0.000000 3.934455 3.529872 4.012323 2.178652 3.505607 1.107466 2.194713 4.696363 5.496447 5.354240 5.512571 6.587729 6.718897 7.195907 4.183794 2.536728 2.497892 4.359452 3.814207 1.784465 0.000000 4.308796 3.411277 2.846108 2.826212 2.183367 2.183672 1.110635 4.589935 4.254702 4.804170 5.844606 6.157131 7.001347 7.142610 2.609407 3.844882 2.668598 2.517641 3.093199 3.094362 2.510238 0.000000 4.327885 4.021762 3.528293 3.508911 2.188148 2.191588 1.107213 5.483363 4.735365 6.054967 6.541554 7.454599 7.856551 8.261937 3.797908 4.357974 3.849431 2.529647 2.504620 2.507262 2.543345 1.781034 0.000000 4.056638 3.547268 2.189254 4.758205 2.801200 5.056186 4.232120 4.090671 1.105350 4.233300 5.124225 5.324982 6.057745 6.149584 2.480823 5.653198 4.958391 2.537360 3.150385 5.310919 6.066878 4.420600 4.905267 0.000000 2.790542 2.922983 2.207979 4.321369 2.800080 4.646628 4.253471 3.583520 1.108610 4.283734 4.253212 5.369909 5.345049 5.832390 3.101300 4.987985 4.880891 3.073949 2.572778 4.564507 5.748551 4.810684 4.911282 1.773849 0.000000 3.384257 2.832488 2.213401 4.294146 3.527281 5.089282 4.774419 2.758908 1.104530 2.944377 3.585504 3.852937 4.362252 4.480492 2.551291 4.950167 4.508865 3.776513 3.796317 5.323315 6.105235 4.980824 5.671324 1.787067 1.795206 0.000000 0.991803 2.027164 2.656652 3.277880 3.307793 3.837601 4.213997 2.679161 2.649818 3.946749 2.844557 4.971255 4.149588 5.060266 3.656434 3.508099 4.137866 4.152562 2.882308 3.505007 4.871673 4.942202 4.950588 3.688126 2.166370 2.896373 0.000000 4.208845 2.804328 2.797771 3.345578 4.157909 4.546200 4.516589 2.186739 3.385531 1.096172 3.436268 2.166419 3.913405 3.436334 2.105274 3.951898 2.799663 4.590829 4.936928 5.283614 5.166370 4.172201 5.604393 3.879575 4.341027 3.004851 4.404377 0.000000 2.383105 2.743164 4.105195 3.509642 5.129325 4.686356 5.582469 2.168785 4.359845 3.425692 1.095081 3.912564 2.181955 3.445025 4.695310 3.095273 4.141839 6.081297 4.998937 4.541491 5.425050 6.071571 6.480060 5.460538 4.276823 4.056840 2.439832 4.339353 0.000000 5.916883 4.761346 5.095601 5.313986 6.563303 6.733763 6.944096 3.452993 5.268527 2.175042 3.913823 1.096176 3.434898 2.179727 4.548914 5.519624 4.765043 7.002730 7.223521 7.389916 7.255613 6.599319 8.044459 5.780768 6.105380 4.459931 5.953638 2.485612 5.008659 0.000000 4.808520 4.741379 5.929216 5.438897 7.234940 6.850940 7.700497 3.452315 5.950099 3.913628 2.175925 3.435137 1.096271 2.178721 6.202771 4.963437 5.678163 8.074679 7.282806 6.900540 7.465143 7.957734 8.698513 6.949413 6.067960 5.230853 4.701566 5.009641 2.509824 4.344714 0.000000 6.159990 5.494130 6.312512 6.139155 7.804230 7.669106 8.247288 3.951975 6.316738 3.445529 3.446284 2.183134 2.182922 1.095820 6.157447 5.935000 5.928206 8.450333 8.175105 8.051070 8.217806 8.175719 9.340631 7.086455 6.815816 5.401052 6.082893 4.339648 4.353192 2.515514 2.515640 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,5,10,11,4,3,8,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,8.3,9.3,12.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3522346 0.4424709 0.4202613 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= 7260 NPrTT= 36394 LenC2= 6899 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.64D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.320683911861 -580.406654955690 -0.085971043829 -580.609846302141 -0.203191346451 -580.617100046508 -0.007253744367 -580.621788503035 -0.004688456527 -580.622136716584 -0.000348213548 -580.622168250354 -0.000031533770 -580.622173236793 -0.000004986438 -580.622195188451 -0.000021951659 -580.622195336974 -0.000000148523 -580.622195354827 -0.000000017852 -580.622195452899 -0.000000098072 -580.622195458240 -0.000000005341 -580.622195458351 -0.000000000111 -580.622195458374 -0.000000000022 -580.622195458385 -0.000000000011 -580.622195458 16 5.774800632304e+02 -3.180565895490e+03 1.107122800905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 2.36D+02 6.84D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 4.76D+01 1.53D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 1.79D-01 5.10D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 3.08D-05 6.92D-04. 44 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 7.31D-09 8.08D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 5.90D-13 8.62D-08. 1 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 4.49D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.612 -0.628 112.529 -0.004 -11.476 120.744 278.455 -2.080 184.706 -4.392 -46.162 239.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.900S Fri Feb 2 23:58:28 2018 -18.75369 -9.95645 -9.91018 -9.90528 -9.90402 -9.90367 -9.90332 -9.90182 -9.89886 -9.88579 -9.88423 -9.88357 -9.88325 -9.87961 -0.92370 -0.77495 -0.74517 -0.69077 -0.68723 -0.67081 -0.64573 -0.60504 -0.55411 -0.54531 -0.52728 -0.51455 -0.49037 -0.46556 -0.43416 -0.41820 -0.40069 -0.39416 -0.38942 -0.38101 -0.37358 -0.36953 -0.35283 -0.34202 -0.32809 -0.31978 -0.31662 -0.31142 -0.30962 -0.29817 -0.28947 -0.28135 -0.26795 -0.25799 -0.25386 -0.22434 -0.22150 -0.21135 -0.03787 -0.03478 0.04125 0.08307 0.08653 0.09777 0.10877 0.11207 0.12087 0.12863 0.12916 0.13413 0.14017 0.14803 0.14907 0.15931 0.16333 0.16787 0.17946 0.18422 0.18800 0.19249 0.19561 0.19990 0.21245 0.21801 0.22548 0.22703 0.23325 0.23811 0.25144 0.26682 0.26835 0.27792 0.28567 0.29212 0.29958 0.31725 0.32067 0.33580 0.33979 0.35127 0.35296 0.35681 0.37159 0.37377 0.38533 0.38786 0.40113 0.40886 0.41466 0.42086 0.43110 0.43668 0.44578 0.44939 0.46519 0.47797 0.48757 0.50078 0.50516 0.51759 0.53890 0.55310 0.57300 0.59363 0.60107 0.62250 0.63339 0.64063 0.66235 0.69267 0.71148 0.72506 0.76827 0.80375 0.83702 0.87207 0.87649 0.89776 0.91722 0.92843 0.95466 0.96474 0.97522 1.00092 1.02547 1.03872 1.04711 1.06370 1.07902 1.09050 1.11606 1.13662 1.14857 1.16371 1.17097 1.18868 1.19838 1.20550 1.21930 1.27432 1.29822 1.32675 1.36229 1.37739 1.44161 1.46451 1.51988 1.78825 22.33151 22.49849 22.55990 22.57380 22.59602 22.62939 22.65634 22.68002 22.68948 22.69273 22.69942 22.72786 22.78680 41.57627 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 O 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 -0.470229 0.183071 -0.116242 -0.480797 -0.404190 -0.392871 -0.404020 0.379737 -0.757806 -0.392528 -0.422251 -0.248984 -0.223373 -0.246777 0.188761 0.229236 0.213170 0.187678 0.205222 0.226145 0.194942 0.186209 0.201590 0.224073 0.195025 0.244397 0.329916 0.224535 0.271832 0.223293 0.223769 0.227469 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 O C C C C C C C C C C C C C -0.140313 0.183071 0.072519 -0.038391 -0.011289 0.028215 -0.016221 0.379737 -0.094311 -0.167993 -0.150419 -0.025692 0.000396 -0.019308 0.00000 1.14665882e-01 5.24642821e-01 -2.21247329e-01 1.74612224e+02 -6.28050606e-01 1.12529364e+02 -3.79819636e-03 -1.14760881e+01 1.20744234e+02 -14.2964 -8.3884 -0.0007 -0.0007 -0.0006 9.4972 34.3439 78.0805 104.8849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8135 78.0587 104.8543 152.4985 198.0064 212.2462 243.2203 259.6486 279.9847 311.0697 320.7460 352.8984 374.0461 407.3021 413.2726 451.8545 472.0419 526.9014 565.6983 616.8393 620.6996 678.0987 710.2009 765.2154 792.3327 814.4155 858.3003 860.1715 876.5179 895.6868 928.2751 932.6175 964.7512 978.0388 982.8765 989.4452 998.3075 1002.9417 1029.1198 1045.0549 1073.8853 1091.5482 1098.5044 1104.3222 1142.8556 1159.0026 1171.1506 1189.6755 1196.7890 1226.5548 1252.8639 1263.1308 1276.2472 1290.3949 1313.4240 1334.4763 1335.1124 1341.2256 1343.3392 1349.4094 1378.3433 1386.2789 1432.6591 1447.1536 1450.1552 1461.5978 1468.0352 1476.5124 1478.6150 1485.2290 1588.4045 1610.4490 2959.1164 2966.2315 2972.6969 2976.3491 2982.8283 2990.7002 3025.6784 3035.1719 3044.7309 3054.3971 3059.3982 3079.3823 3118.5459 3126.0589 3139.3961 3151.3334 3163.3041 3544.2806 3.7021 3.3932 3.0154 2.5398 2.5408 1.1267 3.8363 3.3684 2.9027 3.0113 1.2374 2.0817 2.4296 2.7103 3.1813 3.6789 2.3332 2.5253 2.5781 6.3416 3.8096 4.3845 1.7506 1.9047 1.8209 2.1006 1.3589 2.1464 1.5081 2.3288 1.5658 2.0173 2.5119 1.4625 1.4099 4.3771 1.5604 1.5212 2.1770 2.0297 1.7468 1.5234 2.0181 1.5406 2.2457 1.7195 1.0527 1.2126 2.4347 1.7499 1.3855 1.3700 1.3499 1.2759 1.3583 1.5106 1.4216 1.4787 1.5012 1.4847 5.9583 1.2472 2.2324 1.0892 1.0880 1.0833 1.0947 1.0489 2.1831 1.0527 6.0998 6.1041 1.0634 1.0401 1.0720 1.0663 1.0627 1.0637 1.0959 1.1023 1.0996 1.0960 1.1017 1.0995 1.0844 1.0873 1.0929 1.0945 1.1006 1.0652 0.0025 0.0122 0.0195 0.0348 0.0587 0.0299 0.1337 0.1338 0.1341 0.1717 0.0750 0.1527 0.2003 0.2649 0.3201 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