Gaussian 09 GINC-KIMIK2021 CBGUSER 000250126 EM64L-G09RevD.01 10-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 184.14919999999995 0 1 AuxInfo=1/0/N:10,8,6,5,15,13,14,3,11,12,2,7,9,4,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:37OCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s4;s6;s7;s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25919.inp" -scrdir="/scratch/" chk=000250126.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 000250126 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 29 3 4 16 17 5 18 19 7 20 6 21 22 8 23 24 9 25 26 10 27 28 11 12 30 31 32 13 33 14 34 15 35 15 36 37 1.4372 0.975 1.5337 1.5373 1.1062 1.107 1.5335 1.1099 1.1075 1.5419 1.1153 1.5346 1.107 1.107 1.5352 1.1071 1.1072 1.5043 1.1085 1.1104 1.5271 1.1076 1.1076 1.4041 1.403 1.0957 1.096 1.096 1.3957 1.0939 1.3982 1.0872 1.3995 1.0887 1.3977 1.0885 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 16 2 2 2 5 5 18 1 1 1 2 2 7 3 3 3 6 6 21 5 5 5 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 11 8 8 8 30 30 31 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 4 16 17 16 17 17 5 18 19 18 19 19 2 7 20 7 20 20 6 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 30 31 32 31 32 32 13 33 33 14 34 34 15 35 35 15 36 36 14 37 37 111.4251 111.026 110.0324 109.8687 110.2871 109.8059 105.6851 111.6424 109.4011 109.8615 110.3142 110.044 105.3891 110.2963 109.8558 101.5539 111.4841 111.7974 111.4297 111.2895 109.955 109.9825 109.8458 109.8031 105.82 111.5085 109.9811 109.9584 109.7886 109.8005 105.6375 112.6697 109.7947 109.7385 110.4495 108.7284 105.1828 111.6853 109.874 109.8751 109.6955 109.6927 105.8513 120.3362 120.0952 119.5601 111.2041 111.6179 111.6159 107.4182 107.4188 107.3348 120.1455 119.3994 120.4513 120.0385 120.32 119.6415 120.2257 119.8191 119.9553 120.2811 119.7608 119.9581 119.7489 120.0983 120.1527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 2 2 2 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 12 12 7 7 11 11 9 9 33 33 9 9 34 34 11 11 35 35 12 12 36 36 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 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 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 7 20 5 18 19 5 18 19 5 18 19 1 7 20 1 7 20 1 7 20 6 21 22 6 21 22 6 21 22 9 25 26 9 25 26 9 25 26 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 37 -55.6634 67.6162 -174.3293 174.5715 52.1786 -63.0582 52.1918 -70.2011 174.5621 -63.7677 173.8394 58.6026 -58.6012 179.0724 53.6023 63.6307 -58.6958 175.8341 179.7013 57.3749 -68.0952 179.7171 57.7717 -58.3726 -58.4151 179.6395 63.4951 57.4516 -64.4938 179.3618 78.229 -158.2155 -43.0735 -159.1913 -35.6359 79.5061 -33.5176 90.0379 -154.8201 179.8572 -58.1046 57.8195 -58.1341 63.9041 179.8283 57.8429 179.8811 -64.1948 179.9887 58.0236 -58.0491 57.8394 -64.1256 179.8016 -57.8826 -179.8476 64.0796 -49.179 131.8862 -172.3703 8.6949 72.6966 -106.2382 179.966 -60.0924 60.025 -57.9663 61.9754 -177.9073 57.8988 177.8405 -62.0422 -178.9297 1.7785 0.0109 -179.281 178.841 -1.1697 -0.1021 179.8872 0.1175 -179.855 179.4018 -0.5706 0.0656 -179.9791 -179.9237 0.0316 -0.1541 179.9155 179.8183 -0.1121 0.0624 179.9928 -179.8927 0.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7632 LenP2D= 24477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00077 0.00274 0.00301 0.00315 0.00318 0.00397 0.00408 0.01082 0.01515 0.02059 0.02079 0.02088 0.02106 0.02113 0.02116 0.02127 0.02317 0.03332 0.03410 0.03443 0.03455 0.03479 0.03988 0.04009 0.04755 0.04769 0.04774 0.04797 0.04813 0.04959 0.05479 0.05508 0.05574 0.07727 0.08357 0.08393 0.08416 0.08419 0.08444 0.09828 0.12166 0.12243 0.12260 0.12279 0.12331 0.13199 0.14088 0.15944 0.15995 0.16000 0.16000 0.16003 0.16004 0.16034 0.16056 0.17460 0.18495 0.21543 0.21876 0.21904 0.21970 0.21998 0.22039 0.22892 0.23192 0.23915 0.26585 0.27412 0.28967 0.29043 0.29062 0.29341 0.29420 0.30158 0.32106 0.32485 0.32640 0.32678 0.32782 0.32856 0.32864 0.32882 0.32905 0.32916 0.32923 0.32942 0.32999 0.33697 0.33985 0.34129 0.34218 0.34765 0.34973 0.35046 0.35116 0.35370 0.36835 0.41650 0.41995 0.45229 0.45838 0.45983 0.49942 0.52302 RFO step: Lambda=-3.34839156D-09. 1 2 3 0.00176228 0.00000203 0.00000000 0.00000152 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.80940 1.87571 2.91749 2.91870 2.10263 2.09643 2.91965 2.09290 2.09752 2.92851 2.08879 2.92024 2.09894 2.09888 2.92143 2.09793 2.09778 2.88582 2.09304 2.10303 2.91786 2.09645 2.09641 2.68502 2.68248 2.08940 2.09101 2.09095 2.67055 2.06951 2.67086 2.07461 2.67267 2.07174 2.67157 2.07149 2.07109 1.88166 1.97890 1.91640 1.90862 1.90306 1.89811 1.85456 1.97220 1.90293 1.90354 1.91847 1.90854 1.85439 1.92740 1.94173 1.79317 1.96121 1.91475 1.91836 1.97572 1.91234 1.90685 1.90598 1.90564 1.85329 1.97791 1.90809 1.90813 1.90591 1.90621 1.85347 2.02504 1.89191 1.88014 1.89669 1.91709 1.84451 1.97203 1.90515 1.90455 1.91193 1.91207 1.85438 2.12892 2.08728 2.06687 1.94725 1.93675 1.93697 1.88134 1.88138 1.87734 2.10392 2.07420 2.10504 2.11339 2.08336 2.08644 2.10369 2.08721 2.09229 2.09490 2.09243 2.09585 2.08357 2.10070 2.09890 -1.08814 1.10218 -3.12925 3.05331 0.91454 -1.10336 0.91993 -1.21885 3.04644 -1.10855 3.03586 1.01796 -1.03718 3.06674 0.92712 1.10360 -1.07567 3.06790 3.11880 0.93954 -1.20008 3.11118 0.97920 -1.04446 -1.04193 3.10928 1.08562 0.98748 -1.14449 3.11503 1.27223 -2.87223 -0.88405 -2.83959 -0.70086 1.28732 -0.70201 1.43672 -2.85828 3.12666 -1.02624 0.99596 -1.02101 1.10928 3.13148 0.99843 3.12872 -1.13227 3.13738 1.00550 -1.01417 1.00588 -1.12600 3.13751 -1.01404 3.13727 1.11759 -0.67729 2.48022 -2.81350 0.34401 1.45962 -1.66605 -3.14064 -1.04235 1.04405 -1.01257 1.08572 -3.11106 1.01513 3.11342 -1.08336 -3.12669 0.02117 -0.00083 -3.13616 3.12209 -0.02192 -0.00415 3.13502 0.00605 -3.13839 3.14126 -0.00318 0.00395 3.14103 -3.13522 0.00187 -0.00624 3.13856 3.13821 -0.00018 0.00128 3.13967 -3.13579 0.00259 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 -0.00005 -0.00008 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 -0.00010 -0.00012 -0.00009 0.00033 0.00032 0.00030 0.00029 0.00028 0.00026 0.00031 0.00030 0.00027 -0.00009 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 0.00006 0.00006 0.00008 0.00008 0.00006 0.00006 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00001 -0.00008 -0.00001 -0.00008 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00007 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00006 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00006 0.00010 -0.00009 -0.00001 0.00001 0.00005 -0.00005 0.00007 -0.00003 -0.00005 0.00009 -0.00004 -0.00001 0.00001 -0.00006 0.00001 -0.00004 -0.00003 0.00008 -0.00002 0.00002 -0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00006 0.00006 -0.00002 -0.00007 -0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00003 -0.00006 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00017 0.00022 0.00021 0.00152 0.00138 0.00145 0.00134 0.00121 0.00127 0.00137 0.00124 0.00130 0.00030 0.00028 0.00030 0.00044 0.00041 0.00044 0.00043 0.00041 0.00043 0.00027 0.00034 0.00033 0.00039 0.00046 0.00045 0.00035 0.00042 0.00041 0.00025 0.00026 0.00031 0.00034 0.00035 0.00040 0.00028 0.00029 0.00034 0.00115 0.00113 0.00108 0.00107 0.00105 0.00100 0.00106 0.00104 0.00099 0.00009 0.00010 0.00011 0.00014 0.00014 0.00016 0.00015 0.00016 0.00017 0.00041 0.00041 0.00036 0.00036 0.00042 0.00042 0.00013 0.00012 0.00013 0.00011 0.00010 0.00011 0.00007 0.00005 0.00007 -0.00004 -0.00018 -0.00003 -0.00018 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00017 0.00016 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.80943 1.87570 2.91750 2.91865 2.10263 2.09644 2.91962 2.09289 2.09753 2.92847 2.08879 2.92024 2.09895 2.09888 2.92140 2.09794 2.09779 2.88588 2.09305 2.10303 2.91784 2.09646 2.09642 2.68503 2.68245 2.08941 2.09102 2.09095 2.67055 2.06951 2.67088 2.07461 2.67269 2.07174 2.67157 2.07149 2.07110 1.88168 1.97893 1.91643 1.90855 1.90315 1.89802 1.85455 1.97222 1.90297 1.90349 1.91854 1.90851 1.85434 1.92749 1.94170 1.79315 1.96121 1.91469 1.91837 1.97568 1.91231 1.90693 1.90596 1.90566 1.85329 1.97796 1.90803 1.90814 1.90590 1.90623 1.85345 2.02502 1.89197 1.88020 1.89667 1.91702 1.84450 1.97204 1.90513 1.90461 1.91193 1.91205 1.85436 2.12886 2.08731 2.06691 1.94724 1.93676 1.93699 1.88132 1.88137 1.87734 2.10391 2.07422 2.10504 2.11336 2.08338 2.08644 2.10367 2.08723 2.09228 2.09491 2.09243 2.09584 2.08359 2.10070 2.09889 -1.08797 1.10240 -3.12904 3.05483 0.91592 -1.10192 0.92127 -1.21764 3.04771 -1.10717 3.03710 1.01927 -1.03688 3.06702 0.92742 1.10403 -1.07525 3.06833 3.11923 0.93994 -1.19965 3.11145 0.97955 -1.04413 -1.04154 3.10974 1.08607 0.98783 -1.14407 3.11544 1.27248 -2.87197 -0.88374 -2.83925 -0.70052 1.28772 -0.70173 1.43701 -2.85795 3.12781 -1.02511 0.99704 -1.01993 1.11033 3.13248 0.99949 3.12976 -1.13128 3.13747 1.00560 -1.01406 1.00602 -1.12586 3.13767 -1.01388 3.13743 1.11776 -0.67688 2.48063 -2.81314 0.34437 1.46005 -1.66563 -3.14051 -1.04224 1.04418 -1.01246 1.08582 -3.11095 1.01520 3.11348 -1.08329 -3.12673 0.02099 -0.00087 -3.13634 3.12212 -0.02193 -0.00413 3.13502 0.00607 -3.13839 3.14143 -0.00302 0.00395 3.14104 -3.13519 0.00190 -0.00624 3.13856 3.13822 -0.00016 0.00127 3.13965 -3.13581 0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.008299 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 29 3 4 16 17 5 18 19 7 20 6 21 22 8 23 24 9 25 26 10 27 28 11 12 30 31 32 13 33 14 34 15 35 15 36 37 1.4867 0.9926 1.5439 1.5445 1.1127 1.1094 1.545 1.1075 1.11 1.5497 1.1053 1.5453 1.1107 1.1107 1.546 1.1102 1.1101 1.5271 1.1076 1.1129 1.5441 1.1094 1.1094 1.4209 1.4195 1.1057 1.1065 1.1065 1.4132 1.0951 1.4134 1.0978 1.4143 1.0963 1.4137 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 16 2 2 2 5 5 18 1 1 1 2 2 7 3 3 3 6 6 21 5 5 5 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 11 8 8 8 30 30 31 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 4 16 17 16 17 17 5 18 19 18 19 19 2 7 20 7 20 20 6 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 12 12 30 31 32 31 32 32 13 33 33 14 34 34 15 35 35 15 36 36 14 37 37 107.811 113.3826 109.8015 109.3556 109.0371 108.7539 106.2583 112.9989 109.0298 109.0646 109.9204 109.3513 106.2486 110.4319 111.2531 102.7409 112.3689 109.7069 109.9138 113.2004 109.569 109.2546 109.2047 109.185 106.186 113.3257 109.3256 109.3275 109.2007 109.2178 106.1958 116.0261 108.3982 107.7241 108.6721 109.8411 105.6826 112.989 109.1569 109.1228 109.5456 109.5534 106.2484 121.9781 119.5926 118.4232 111.569 110.9676 110.98 107.7927 107.7952 107.5639 120.5459 118.8431 120.61 121.0882 119.3677 119.5439 120.5325 119.5882 119.8791 120.029 119.8872 120.0834 119.3799 120.3614 120.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 2 2 2 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 12 12 7 7 11 11 9 9 33 33 9 9 34 34 11 11 35 35 12 12 36 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 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 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 7 20 5 18 19 5 18 19 5 18 19 1 7 20 1 7 20 1 7 20 6 21 22 6 21 22 6 21 22 9 25 26 9 25 26 9 25 26 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 -62.3456 63.1504 -179.2926 174.9419 52.399 -63.2181 52.7082 -69.8347 174.5482 -63.515 173.9421 58.325 -59.4263 175.7111 53.1198 63.2314 -61.6312 175.7775 178.6943 53.8317 -68.7596 178.2572 56.1041 -59.8431 -59.6982 178.1487 62.2015 56.5786 -65.5745 178.4782 72.8934 -164.5665 -50.6521 -162.6966 -40.1566 73.7579 -40.2221 82.3179 -163.7676 179.1444 -58.7991 57.0644 -58.4993 63.5572 179.4207 57.2058 179.2623 -64.8742 179.7588 57.611 -58.1079 57.6327 -64.5151 179.766 -58.1001 179.7521 64.0332 -38.8061 142.1059 -161.2018 19.7101 83.6303 -95.4578 -179.9456 -59.7225 59.8196 -58.0159 62.2072 -178.2507 58.1628 178.3859 -62.072 -179.1462 1.2128 -0.0478 -179.6888 178.8829 -1.256 -0.2376 179.6236 0.3466 -179.8168 179.9812 -0.1822 0.2262 179.968 -179.6348 0.1071 -0.3578 179.826 179.8061 -0.0101 0.0735 179.89 -179.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 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2.804764 8.055889 9.035263 9.343702 10.203948 10.347299 4.468148 4.802387 2.599270 3.105063 5.382207 3.095908 2.540192 1.775470 0.000000 3.431679 2.652461 4.119641 2.170671 5.108140 6.529106 1.107589 7.647625 2.154493 9.032986 3.447741 2.618465 4.602563 4.023175 4.839582 2.928069 2.376447 4.656799 4.355599 2.659262 4.977375 5.278835 6.672372 6.893624 0.000000 2.659566 2.906679 4.328978 2.165673 5.372685 6.775779 1.112875 7.918284 2.173526 9.291554 3.054468 3.107340 4.326661 4.366357 4.864193 2.718156 3.243343 4.486019 4.856667 3.073982 5.552109 5.266514 7.122732 6.895283 1.769637 0.000000 7.200205 5.268337 4.253174 6.695274 2.806889 2.178612 7.798120 1.109395 9.143952 2.181987 9.750706 10.016098 11.071911 11.309928 11.798322 5.390194 5.196614 4.798873 4.453689 6.858818 2.582348 3.119485 2.535368 3.093785 7.559069 8.037489 0.000000 6.844681 5.279330 4.246291 6.665146 2.810231 2.178153 7.808405 1.109374 9.207078 2.182072 9.695972 10.230649 11.066932 11.541214 11.927019 5.130685 5.525623 4.443214 4.779116 7.020057 3.141775 2.574641 3.093365 2.531778 7.759290 7.840986 1.774878 0.000000 0.992581 2.672932 3.329609 2.024387 4.500486 5.572674 2.697816 6.842351 3.572590 8.013572 3.579040 4.930241 4.922100 5.979604 5.981172 2.520375 3.665378 2.881331 3.993577 2.868845 5.146335 4.356219 6.003567 5.330885 3.603690 2.429784 7.280061 6.738998 0.000000 8.861418 7.355109 6.097126 8.666079 4.781291 3.540326 9.925524 2.204958 11.230742 1.105663 11.642703 12.230997 12.948803 13.483762 13.820800 7.431677 7.497006 6.281938 6.259339 8.785715 4.941439 4.933667 3.817879 3.821234 9.841480 10.112313 2.530156 2.531191 8.917697 0.000000 8.110374 6.712216 5.316553 7.869902 4.282133 2.842730 9.222884 2.198015 10.390899 1.106516 10.715186 11.383373 11.942477 12.549715 12.812535 7.045665 6.841122 5.524333 5.191406 7.784255 4.469285 4.809895 2.613825 3.167120 9.170527 9.582070 2.548482 3.108384 8.356395 1.787336 0.000000 7.796190 6.722106 5.312440 7.845593 4.285323 2.843664 9.232928 2.198147 10.448274 1.106482 10.666761 11.575073 11.939558 12.761235 12.933473 6.848985 7.096766 5.218143 5.476359 7.929140 4.816845 4.474428 3.162438 2.619126 9.338351 9.418051 3.108385 2.547873 7.888108 1.787336 1.785390 0.000000 2.323945 4.304783 5.051584 2.787334 6.536723 7.516733 2.778415 8.964396 2.172428 10.033529 1.095138 3.429788 2.184613 3.920995 3.449832 4.693307 4.911407 4.777842 5.129831 2.777008 6.990922 6.748614 7.579340 7.341601 3.803219 3.133243 9.300935 9.110157 2.860490 11.034976 10.120987 9.946640 0.000000 5.117580 4.964895 6.352734 4.110937 7.423112 8.795146 2.737423 9.944019 2.179163 11.299171 3.436109 1.097838 3.912719 2.175552 3.440273 5.259974 4.629614 6.823287 6.396749 4.241549 7.226576 7.641513 8.817962 9.153358 2.363788 3.234887 9.797495 10.104449 5.357051 12.120974 11.350667 11.619401 4.337158 0.000000 4.825861 6.664238 7.412625 5.119867 8.929763 9.851127 4.751238 11.336387 3.450183 12.341323 2.174627 3.911209 1.096316 3.436167 2.178775 7.115524 7.089657 7.176834 7.299475 4.845888 9.306397 9.221409 9.775684 9.678868 5.569653 5.148599 11.636891 11.557208 5.331976 13.373006 12.322294 12.248459 2.512174 5.009021 0.000000 6.639523 7.105526 8.352384 5.944352 9.594541 10.856249 4.724530 12.122744 3.455648 13.388489 3.922039 2.177891 3.437507 1.096183 2.180339 7.496440 6.893610 8.673324 8.239644 5.812564 9.480815 9.889130 10.763968 11.114859 4.700932 5.205950 12.033710 12.351898 6.994510 14.279428 13.349688 13.640285 5.017140 2.500918 4.345771 0.000000 6.539624 7.782592 8.790645 6.335681 10.229513 11.313312 5.476505 12.732412 3.949808 13.853784 3.448757 3.443361 2.183668 2.182043 1.095975 8.239631 7.883301 8.826456 8.618601 6.055291 10.361491 10.554429 11.182284 11.347372 5.913120 5.938117 12.840365 12.986662 6.995340 14.840990 13.786303 13.925147 4.356974 4.346384 2.514437 2.515471 0.000000 2.2157670 0.1443191 0.1405272 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= 183 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7554 LenP2D= 24175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.61D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.681711297813 -620.803392471608 -0.121681173795 -621.042642161123 -0.239249689514 -621.046960018157 -0.004317857034 -621.051725292972 -0.004765274815 -621.051849672649 -0.000124379678 -621.051868961146 -0.000019288496 -621.051871593760 -0.000002632614 -621.051741212624 0.000130381136 -621.051741423559 -0.000000210935 -621.051741407387 0.000000016172 -621.051741434462 -0.000000027076 -621.051741436164 -0.000000001701 -621.051741436205 -0.000000000042 -621.051741436227 -0.000000000021 -621.051741436 15 6.182686723867e+02 -3.295863961595e+03 1.130446379173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12647180e-01 1.61959031e-01 6.54359909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 0.001325887 -0.022785928 -0.021675909 0.000972980 0.004661023 -0.008660137 -0.000791433 -0.001511704 0.003304322 -0.000644279 0.012476297 0.009004162 0.001176359 -0.001325570 -0.005858096 -0.001831901 0.001856359 0.005097969 -0.000754140 0.006144399 0.004358364 -0.001015733 -0.000116232 -0.000679755 -0.005096667 0.002396499 0.007697433 -0.006046192 0.000675469 0.001057935 -0.004266082 -0.009660651 -0.003501997 0.000626908 0.002418572 0.001207975 0.003272929 -0.006124190 -0.006305492 0.006968976 0.008685948 0.001678872 0.009133928 -0.000068659 -0.004765920 0.001171361 -0.003330562 0.002520014 0.000502410 0.001248528 -0.000926314 -0.000467241 0.001157213 0.001545403 0.000134608 0.002028146 -0.000145927 -0.001619257 0.003797351 0.008681437 -0.000269669 0.002149239 -0.000332048 -0.000134201 -0.002087381 0.000972099 0.000143437 0.002023690 -0.000652585 -0.000062010 -0.001890015 0.000790688 0.000886744 0.000371528 -0.002176698 -0.004410215 -0.001823613 -0.000498929 0.000929751 0.001176183 -0.000266720 0.000796767 -0.001194747 0.000597152 -0.003172986 -0.005168592 0.013016830 -0.006735173 0.001129880 0.002125595 0.001339594 0.004059939 -0.005306882 0.000755405 -0.006597331 -0.001467490 -0.000605774 0.000205445 0.000409867 -0.002736901 0.004266289 0.004261517 0.001520338 -0.003729091 -0.003162047 0.003574498 0.004091362 0.000652019 0.005426976 0.000394907 -0.002596709 0.022785928 0.004942335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.058973576365 -621.059000605328 -0.000027028963 -621.059000623484 -0.000000018156 -621.059000631130 -0.000000007646 -621.059000635098 -0.000000003968 -621.059000635172 -0.000000000074 -621.059000635197 -0.000000000025 -621.059000635195 0.000000000002 -621.059000635 8 6.176434123257e+02 -3.267233385003e+03 1.116478300592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 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 -18.757151 -9.949610 -9.908729 -9.902481 -9.899639 -9.898047 -9.897664 -9.897329 -9.895473 -9.889905 -9.886234 -9.886009 -9.885127 -9.883709 -9.877536 -0.923303 -0.769389 -0.728846 -0.711656 -0.690534 -0.664599 -0.657192 -0.623679 -0.580792 -0.547949 -0.533790 -0.522397 -0.513029 -0.508646 -0.454146 -0.433138 -0.418333 -0.410855 -0.404089 -0.396403 -0.384043 -0.375424 -0.369981 -0.363366 -0.355281 -0.350221 -0.341307 -0.328953 -0.324367 -0.306107 -0.304596 -0.298789 -0.294046 -0.290215 -0.279734 -0.278609 -0.271516 -0.268479 -0.264006 -0.219913 -0.217493 -0.207686 -0.030325 -0.029238 0.043621 0.082280 0.087363 0.091019 0.101409 0.106693 0.110429 0.115190 0.121145 0.124978 0.136679 0.141337 0.146360 0.151900 0.152811 0.156701 0.165932 0.168903 0.171625 0.181269 0.181659 0.183461 0.190760 0.197985 0.199600 0.209566 0.220926 0.222308 0.226579 0.234691 0.238379 0.242888 0.256414 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85946 0.94650 0.91930 1.34779 0.97749 1.10476 0.54351 0.26921 0.34304 1.17431 0.81414 0.72341 0.63206 0.86367 0.90850 0.88513 0.05062 0.24679 0.14698 1.17429 0.81421 0.72247 0.61946 0.85247 0.92496 0.88012 0.04299 0.19849 0.13349 1.17450 0.81404 0.74140 0.56156 0.89266 0.69334 0.93826 0.03678 0.01566 0.20283 1.17431 0.81422 0.72369 0.61885 0.86078 0.90863 0.88157 0.05018 0.18769 0.15237 1.17432 0.81424 0.72485 0.61237 0.85811 0.91091 0.88076 0.03942 0.19542 0.14460 1.17426 0.81412 0.72212 0.67087 0.86914 0.92365 0.88555 0.07302 0.26717 0.16038 1.17431 0.81428 0.72445 0.60707 0.85381 0.91195 0.88279 0.05400 0.19079 0.14285 1.17442 0.81398 0.75603 0.40500 0.88041 0.86948 0.82202 -0.08525 -0.13859 0.02617 1.17426 0.81436 0.72497 0.68429 0.88887 0.91438 0.89541 0.17807 0.22988 0.19176 1.17438 0.81402 0.75191 0.57081 0.91426 0.88160 0.81885 0.09127 0.21616 0.16244 1.17440 0.81405 0.75101 0.55622 0.90011 0.87648 0.83398 0.10022 0.20191 0.23777 1.17442 0.81412 0.75454 0.52797 0.89835 0.87364 0.83051 0.00892 0.13742 0.21480 1.17442 0.81415 0.75518 0.51913 0.90374 0.87636 0.82299 0.08569 0.14022 0.13352 1.17442 0.81417 0.75477 0.53067 0.91413 0.86226 0.82663 0.15080 0.05715 0.16344 0.51217 0.29481 0.51241 0.28532 0.51124 0.26912 0.51352 0.29339 0.51668 0.25997 0.51383 0.29921 0.51384 0.29759 0.51348 0.29717 0.51343 0.29582 0.51223 0.27972 0.50864 0.28011 0.51420 0.29160 0.51423 0.29161 0.49026 0.18813 0.51141 0.27359 0.51090 0.27897 0.51090 0.27875 0.51035 0.20038 0.51708 0.25785 0.51651 0.26057 0.51662 0.26086 0.51626 0.25802 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 O 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 -0.443446 -0.445618 -0.362973 -0.071033 -0.372285 -0.354996 -0.560276 -0.356315 0.476315 -0.696251 -0.395709 -0.446134 -0.234687 -0.225392 -0.248436 0.193026 0.202271 0.219641 0.193095 0.223343 0.186959 0.188570 0.189345 0.190750 0.208050 0.211258 0.194200 0.194161 0.321604 0.214992 0.210131 0.210342 0.289272 0.225067 0.222922 0.222519 0.225718 0.00000 -3.49366108e-01 2.78516934e-01 6.68995452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8880 0.7079 1.7004 2.0448 -93.2461 -90.8942 -92.5300 1.7631 -2.1050 -0.6375 -1.0227 1.3292 -0.3066 1.7631 -2.1050 -0.6375 103.3802 -3.0003 -2.2508 25.2485 12.2850 -17.5705 21.6856 -4.5373 8.5417 15.3589 -9595.4271 -432.0141 -411.4000 4.9805 -219.2738 -69.7763 -63.6697 -43.4418 -68.3305 -1658.5755 -1714.2342 -129.9406 31.2555 -4.4048 -41.5145 0 -621.0590006 3.975E-9 6.518E-6 -0.7603271,0.9882524,-0.2279254,1.310822,-1.565043,-0.4739653 C01 [X(C14H22O1)] -0.3493661 0.2785169 0.6689955 @ 0.000007528 0.000006242 0.000012573 0.000010658 0.000002691 -0.000000117 -0.000010735 -0.000003049 0.000000247 -0.000000338 -0.000005745 -0.000001283 0.000007753 0.000000240 -0.000003193 -0.000008376 -0.000001116 0.000005581 -0.000029166 -0.000000755 0.000000116 0.000004121 -0.000002994 -0.000010196 0.000024685 0.000015433 0.000000910 0.000007037 -0.000003630 0.000001759 -0.000009735 -0.000003628 0.000000699 -0.000012884 -0.000002100 0.000001308 -0.000002318 -0.000012369 0.000001364 0.000004736 0.000001190 -0.000007939 0.000002892 -0.000000444 0.000003626 -0.000002114 0.000007797 0.000004453 -0.000000225 0.000003977 -0.000006870 0.000001301 -0.000002781 0.000005855 0.000001108 -0.000003794 -0.000004514 -0.000002800 -0.000000615 -0.000000439 -0.000001972 0.000005402 -0.000004992 -0.000000787 0.000005584 0.000001201 0.000003632 -0.000005388 -0.000005925 0.000000765 -0.000005823 0.000004364 0.000001894 0.000007893 -0.000005420 0.000005640 0.000009853 0.000003300 -0.000000029 0.000003433 -0.000005752 -0.000002890 0.000004973 0.000002408 -0.000003903 0.000002907 0.000009023 -0.000002922 -0.000001882 -0.000001477 0.000000684 -0.000006216 -0.000006544 -0.000001038 -0.000008887 0.000002191 0.000002207 -0.000006242 0.000010557 -0.000000025 0.000009043 -0.000007472 0.000001695 -0.000008280 0.000007284 0.000001628 0.000003353 -0.000006767 0.000002295 -0.000004273 0.000000085 184.14919999999995 AuxInfo=1/0/N:10,8,6,5,15,13,14,3,11,12,2,7,9,4,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:37OCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s4;s6;s7;s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000250126 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:10,8,6,5,15,13,14,3,11,12,2,7,9,4,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:37OCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s4;s6;s7;s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26675.inp" -scrdir="/scratch/" chk=000250126-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 000250126 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000040 0.082599 0.028505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599448e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.0526824313 194 448 194 57 57 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 37 37 37 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 0 184.14919999999995 AuxInfo=1/0/N:10,8,6,5,15,13,14,3,11,12,2,7,9,4,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:37OCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s4;s6;s7;s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489751 0.000000 3.017072 1.543871 0.000000 1.486672 1.544509 2.581033 0.000000 4.406769 2.575760 1.545013 3.958471 0.000000 5.396509 3.958961 2.579967 5.160321 1.545324 0.000000 2.506401 2.570776 3.957028 1.549702 5.146434 6.497011 0.000000 6.786931 5.158323 3.964171 6.505218 2.582611 1.545952 7.728989 0.000000 3.208515 3.943099 5.162362 2.609685 6.488242 7.737312 1.527111 9.056897 0.000000 7.895963 6.499868 5.156493 7.736476 3.961136 2.576556 9.057201 1.544063 10.311975 0.000000 3.094810 4.612851 5.563719 3.087886 7.021169 8.105741 2.578588 9.525165 1.420853 10.661265 0.000000 4.608101 4.966788 6.264669 3.825268 7.495868 8.795436 2.547167 10.052922 1.419505 11.347196 2.440048 0.000000 4.434598 5.986546 6.893480 4.462838 8.373994 9.408787 3.873205 10.854859 2.461080 11.946961 1.413192 2.814907 0.000000 5.600334 6.267147 7.474848 5.005963 8.779453 10.013012 3.856446 11.324330 2.466674 12.566659 2.825878 1.413358 2.441475 0.000000 5.534691 6.704476 7.752626 5.269393 9.174020 10.293893 4.380563 11.694782 2.853833 12.847391 2.455236 2.448692 1.414314 1.413735 0.000000 2.759485 1.112664 2.187559 2.178215 2.772607 4.237382 2.822000 5.245028 4.312986 6.663337 5.025778 5.326694 6.430623 6.671151 7.147601 0.000000 3.439151 1.109384 2.179353 2.172096 2.848994 4.266764 2.754123 5.319747 4.090007 6.707089 5.001214 4.842284 6.301199 6.179886 6.812903 1.777617 0.000000 2.607086 2.173742 1.107513 2.763108 2.186243 2.831228 4.237724 4.266045 5.333521 5.295551 5.480186 6.582268 6.796309 7.716472 7.814044 2.577513 3.088079 0.000000 3.430240 2.176007 1.109959 2.849101 2.180727 2.798923 4.249497 4.250007 5.245384 5.265616 5.582978 6.271667 6.807827 7.388142 7.627505 3.097865 2.492887 1.773844 0.000000 2.038820 2.181432 2.778789 1.105338 4.253972 5.261385 2.188658 6.690749 2.743327 7.804333 3.024929 3.860025 4.245808 4.881945 5.045289 3.093766 2.562223 3.002444 2.598475 0.000000 5.022083 2.794225 2.184105 4.265043 1.110712 2.179660 5.252361 2.814963 6.609804 4.251145 7.323803 7.446607 8.652081 8.760002 9.304094 3.047681 2.615625 3.101932 2.550697 4.511634 0.000000 4.509808 2.818612 2.180009 4.226981 1.110678 2.179379 5.273240 2.804509 6.705472 4.246640 7.262912 7.739690 8.658820 9.065330 9.478253 2.557494 3.219829 2.530434 3.096091 4.765694 1.776248 0.000000 5.649522 4.243741 2.816038 5.302444 2.180827 1.110175 6.676817 2.179758 7.792457 2.800852 8.124466 8.795650 9.352031 9.945210 10.201571 4.769038 4.424929 3.170828 2.577718 5.172702 2.531545 3.095735 0.000000 5.185931 4.252856 2.802454 5.260758 2.180798 1.110100 6.684455 2.179924 7.862738 2.804764 8.055889 9.035264 9.343703 10.203948 10.347300 4.468148 4.802387 2.599270 3.105063 5.382208 3.095909 2.540192 1.775470 0.000000 3.431678 2.652461 4.119641 2.170670 5.108140 6.529106 1.107589 7.647625 2.154493 9.032986 3.447742 2.618466 4.602563 4.023175 4.839583 2.928069 2.376447 4.656800 4.355599 2.659262 4.977375 5.278835 6.672372 6.893624 0.000000 2.659565 2.906678 4.328978 2.165672 5.372684 6.775779 1.112875 7.918284 2.173526 9.291553 3.054468 3.107340 4.326661 4.366357 4.864193 2.718156 3.243343 4.486019 4.856667 3.073981 5.552108 5.266514 7.122731 6.895283 1.769636 0.000000 7.200204 5.268337 4.253174 6.695274 2.806889 2.178611 7.798120 1.109395 9.143952 2.181986 9.750706 10.016098 11.071910 11.309927 11.798322 5.390193 5.196613 4.798873 4.453688 6.858818 2.582348 3.119485 2.535367 3.093785 7.559068 8.037488 0.000000 6.844680 5.279330 4.246290 6.665146 2.810231 2.178153 7.808405 1.109374 9.207078 2.182072 9.695971 10.230649 11.066932 11.541214 11.927019 5.130684 5.525622 4.443213 4.779115 7.020056 3.141775 2.574640 3.093365 2.531777 7.759289 7.840985 1.774878 0.000000 0.992581 2.672931 3.329609 2.024387 4.500485 5.572674 2.697815 6.842351 3.572591 8.013572 3.579040 4.930241 4.922100 5.979604 5.981172 2.520374 3.665378 2.881331 3.993578 2.868844 5.146334 4.356219 6.003567 5.330885 3.603690 2.429784 7.280061 6.738997 0.000000 8.861417 7.355109 6.097125 8.666079 4.781291 3.540325 9.925524 2.204958 11.230743 1.105664 11.642703 12.230998 12.948802 13.483761 13.820800 7.431676 7.497006 6.281938 6.259339 8.785715 4.941439 4.933666 3.817879 3.821233 9.841480 10.112312 2.530155 2.531191 8.917696 0.000000 8.110373 6.712216 5.316552 7.869902 4.282133 2.842729 9.222884 2.198014 10.390900 1.106515 10.715186 11.383374 11.942476 12.549715 12.812535 7.045665 6.841122 5.524333 5.191406 7.784255 4.469285 4.809895 2.613825 3.167120 9.170526 9.582069 2.548481 3.108384 8.356394 1.787336 0.000000 7.796190 6.722106 5.312440 7.845594 4.285322 2.843664 9.232928 2.198147 10.448274 1.106482 10.666761 11.575073 11.939558 12.761235 12.933473 6.848984 7.096766 5.218143 5.476358 7.929139 4.816846 4.474428 3.162437 2.619125 9.338350 9.418050 3.108385 2.547873 7.888108 1.787337 1.785389 0.000000 2.323945 4.304782 5.051585 2.787334 6.536724 7.516733 2.778414 8.964396 2.172428 10.033530 1.095137 3.429788 2.184613 3.920995 3.449831 4.693307 4.911407 4.777843 5.129832 2.777008 6.990923 6.748615 7.579341 7.341602 3.803219 3.133243 9.300935 9.110157 2.860491 11.034976 10.120987 9.946639 0.000000 5.117580 4.964895 6.352735 4.110937 7.423113 8.795147 2.737424 9.944019 2.179163 11.299171 3.436110 1.097839 3.912720 2.175552 3.440274 5.259975 4.629615 6.823288 6.396750 4.241550 7.226576 7.641514 8.817963 9.153359 2.363789 3.234887 9.797495 10.104449 5.357051 12.120974 11.350668 11.619401 4.337159 0.000000 4.825861 6.664238 7.412626 5.119867 8.929763 9.851127 4.751237 11.336387 3.450183 12.341323 2.174627 3.911208 1.096316 3.436167 2.178774 7.115524 7.089657 7.176834 7.299476 4.845888 9.306397 9.221410 9.775684 9.678869 5.569653 5.148599 11.636891 11.557208 5.331976 13.373006 12.322294 12.248459 2.512174 5.009021 0.000000 6.639523 7.105526 8.352385 5.944352 9.594541 10.856249 4.724530 12.122744 3.455648 13.388489 3.922040 2.177891 3.437507 1.096183 2.180340 7.496440 6.893611 8.673324 8.239644 5.812564 9.480815 9.889130 10.763969 11.114859 4.700932 5.205950 12.033710 12.351898 6.994510 14.279428 13.349688 13.640285 5.017140 2.500918 4.345771 0.000000 6.539625 7.782592 8.790646 6.335681 10.229514 11.313313 5.476505 12.732413 3.949808 13.853784 3.448758 3.443362 2.183668 2.182043 1.095975 8.239632 7.883302 8.826457 8.618602 6.055292 10.361491 10.554430 11.182285 11.347373 5.913121 5.938117 12.840365 12.986662 6.995341 14.840991 13.786303 13.925147 4.356974 4.346385 2.514437 2.515471 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:10,8,6,5,15,13,14,3,11,12,2,7,9,4,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:37OCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s4;s6;s7;s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2157674 0.1443191 0.1405272 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= 9045 NPrTT= 44932 LenC2= 7554 LenP2D= 24175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.61D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 183 183 183 183 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.710240493780 -620.822115375853 -0.111874882073 -621.046356642951 -0.224241267098 -621.052294301543 -0.005937658592 -621.058681977929 -0.006387676386 -621.058847981515 -0.000166003586 -621.058872543276 -0.000024561761 -621.058875551484 -0.000003008208 -621.058997978996 -0.000122427512 -621.058998057377 -0.000000078381 -621.058998135323 -0.000000077946 -621.058998223165 -0.000000087842 -621.058998226456 -0.000000003291 -621.058998226546 -0.000000000090 -621.058998226570 -0.000000000024 -621.058998226579 -0.000000000010 -621.058998227 16 6.176434442802e+02 -3.267233485492e+03 1.116478360554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616252. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.22D+02 7.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.63D+01 2.26D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.03D-01 5.34D-02. 110 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.62D-05 5.67D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 8.00D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 6.32D-13 6.69D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 3.24D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.067 -0.912 144.326 16.033 -1.082 108.284 278.084 -2.285 280.842 39.789 1.568 186.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1806S 2018-02-10T21:03:59.000+01:00 -18.75715 -9.94960 -9.90873 -9.90247 -9.89964 -9.89805 -9.89767 -9.89733 -9.89546 -9.88991 -9.88623 -9.88601 -9.88513 -9.88371 -9.87754 -0.92330 -0.76940 -0.72885 -0.71166 -0.69053 -0.66460 -0.65719 -0.62368 -0.58079 -0.54795 -0.53379 -0.52240 -0.51303 -0.50865 -0.45416 -0.43313 -0.41833 -0.41085 -0.40408 -0.39640 -0.38404 -0.37542 -0.36998 -0.36336 -0.35528 -0.35022 -0.34131 -0.32895 -0.32437 -0.30611 -0.30460 -0.29879 -0.29405 -0.29021 -0.27973 -0.27861 -0.27152 -0.26848 -0.26401 -0.21991 -0.21749 -0.20769 -0.03033 -0.02924 0.04363 0.08228 0.08736 0.09102 0.10140 0.10670 0.11043 0.11519 0.12114 0.12498 0.13668 0.14134 0.14636 0.15190 0.15281 0.15670 0.16594 0.16890 0.17162 0.18127 0.18166 0.18346 0.19076 0.19799 0.19960 0.20957 0.22092 0.22231 0.22658 0.23469 0.23838 0.24289 0.25641 0.26545 0.26727 0.28050 0.28338 0.28808 0.28970 0.30754 0.31055 0.31508 0.31926 0.32648 0.33007 0.34807 0.35506 0.36185 0.36333 0.36991 0.37242 0.37542 0.38104 0.39418 0.40663 0.41093 0.41429 0.42135 0.42673 0.43720 0.44360 0.44866 0.45714 0.47639 0.48769 0.49815 0.50295 0.51283 0.52293 0.53306 0.54715 0.56934 0.58952 0.62214 0.63341 0.64176 0.67494 0.68233 0.70817 0.72541 0.75832 0.78973 0.81712 0.84070 0.86681 0.90569 0.91497 0.91939 0.93110 0.94868 0.96723 0.98056 0.98802 0.99897 1.01088 1.01914 1.03070 1.03578 1.05273 1.07874 1.08360 1.08874 1.10416 1.11317 1.13717 1.15484 1.16139 1.17780 1.18739 1.20105 1.21248 1.26034 1.27286 1.29520 1.35441 1.36743 1.42194 1.48189 1.53032 1.68758 22.33673 22.49267 22.54131 22.55963 22.56467 22.59356 22.62905 22.64400 22.66140 22.68150 22.68347 22.69089 22.70165 22.78569 41.50314 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 O 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 -0.443515 -0.445471 -0.363073 -0.070911 -0.372299 -0.354989 -0.560127 -0.356314 0.476202 -0.696242 -0.395678 -0.446124 -0.234717 -0.225340 -0.248478 0.192972 0.202243 0.219656 0.193094 0.223305 0.186965 0.188567 0.189338 0.190742 0.208024 0.211213 0.194195 0.194156 0.321597 0.214997 0.210129 0.210340 0.289265 0.225078 0.222940 0.222509 0.225750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.121918 -0.050256 0.049677 0.152394 0.003233 0.025091 -0.140889 0.032037 0.476202 -0.060777 -0.106413 -0.221045 -0.011776 -0.002832 -0.022727 0.00000 3.38094488e-01 -6.31309176e-01 3.66472145e-01 2.03067125e+02 -9.12089761e-01 1.44325701e+02 1.60332743e+01 -1.08167494e+00 1.08284400e+02 -16.0416 -7.0569 -4.7817 -0.0007 -0.0005 0.0005 18.6187 27.9192 32.0930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1558 26.6144 31.9057 44.4395 66.9937 99.4769 105.0865 124.6517 144.1802 179.0235 191.6964 229.2284 245.6963 279.2291 302.4994 324.1465 400.9028 405.4831 426.6908 443.7642 479.9083 543.5715 599.4674 617.7508 707.2949 721.9078 735.4302 745.3002 776.9492 800.4133 822.3976 860.3088 865.0562 887.9579 909.6657 943.5388 981.5499 984.3394 988.7007 995.0182 1004.3202 1019.5280 1029.5320 1043.6156 1059.2897 1073.7627 1080.4194 1082.1779 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