Gaussian 09 GINC-KIMIK2028 CBGUSER 000233648 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25632.inp" -scrdir="/scratch/" chk=000233648.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 000233648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 5 6 7 4 10 11 14 7 15 16 8 17 18 9 19 20 12 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2231 1.4886 1.4814 1.4066 1.5475 1.5313 1.5312 1.1204 1.5141 1.1094 1.1118 1.5388 1.1099 1.1184 1.5406 1.1134 1.1124 1.5252 1.1062 1.1094 1.5242 1.108 1.1097 1.1024 1.0942 1.0926 1.0927 1.1028 1.0941 1.0955 1.0963 1.0972 1.0965 1.097 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 10 10 11 3 3 3 7 7 15 2 2 2 8 8 17 2 2 2 9 9 19 1 1 2 5 5 5 12 12 21 6 6 6 13 13 23 3 3 3 25 25 26 3 3 3 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 7 10 11 14 11 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 4 4 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.884 119.0291 124.0197 111.0928 111.1156 106.6208 111.0338 108.3991 108.4031 114.2542 108.8107 108.7925 109.2423 109.2993 106.1266 111.0706 109.4397 108.5908 110.9393 109.6536 107.0342 111.4611 109.1986 109.8758 109.9208 110.4523 105.7677 118.2991 125.1683 116.5324 110.9428 110.4944 109.3141 110.1503 110.0176 105.7923 111.1962 109.824 109.8736 110.2098 110.157 105.4236 110.5344 111.4043 112.1166 107.0612 107.6031 107.9018 112.1043 110.5063 111.4497 107.5311 107.9208 107.1089 111.9549 111.0397 111.5381 107.4185 107.5248 107.1226 111.8339 111.0164 111.9411 107.1091 107.4876 107.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 10 10 10 11 11 11 14 14 14 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 3 3 15 15 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 17 18 8 17 18 9 19 20 9 19 20 1 4 1 4 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 82.2039 -40.6239 -157.1412 -100.6557 136.5164 19.9992 97.2055 -24.4328 -140.0179 -79.7776 158.5841 42.9989 1.2204 -178.9207 178.1429 -1.9982 -61.4843 176.1486 60.9429 62.6644 -59.7027 -174.9085 -179.4014 58.2315 -56.9742 63.2913 -177.8055 -56.7626 -60.9038 57.9994 179.0424 -179.8752 -60.9719 60.071 57.2365 -62.6985 178.3276 -178.5814 61.4837 -57.4903 -59.6124 -179.5474 61.4787 -2.355 177.797 119.7763 -60.0718 -124.5053 55.6467 -178.3037 -55.836 60.1954 -56.3451 66.1226 -177.846 61.6709 -175.8613 -59.8299 -179.2801 -57.0266 58.4993 -58.0616 64.1918 179.7177 58.2743 -179.4723 -63.9464 60.6064 -179.336 -59.9333 -62.0609 57.9968 177.3994 -178.3064 -58.2487 61.1539 60.5874 -179.8456 -60.1029 -61.4424 58.1247 177.8674 -177.3563 -57.7892 61.9534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7244 LenP2D= 23688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.25D-03 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 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00231 0.00267 0.00347 0.00352 0.00429 0.00447 0.00502 0.00673 0.00798 0.01003 0.01828 0.03527 0.03608 0.03680 0.03860 0.04016 0.04144 0.04297 0.04798 0.04844 0.04890 0.04923 0.05251 0.05376 0.05500 0.05514 0.05539 0.05544 0.05545 0.05565 0.05566 0.05626 0.05658 0.08136 0.08229 0.09358 0.09511 0.09871 0.11861 0.12084 0.12706 0.13030 0.13433 0.15602 0.15991 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16018 0.16029 0.16126 0.17435 0.19280 0.21839 0.21937 0.21974 0.22624 0.23705 0.24504 0.25414 0.26725 0.28039 0.28666 0.28833 0.29343 0.29640 0.29925 0.30016 0.31027 0.31537 0.32237 0.32288 0.32415 0.32608 0.32620 0.32671 0.32684 0.32721 0.33023 0.33054 0.33181 0.33556 0.33635 0.34001 0.34033 0.34087 0.34108 0.34156 0.34212 0.34358 0.34374 0.34506 0.34726 0.35903 0.40565 0.44313 0.79518 RFO step: Lambda=-3.73641198D-07. 1 2 3 0.00252575 0.00000383 0.00000000 0.00000292 0.00000095 0.00000095 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 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 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 2.40953 2.80315 2.79369 2.63652 2.93623 2.92520 2.92572 2.10158 2.91117 2.09912 2.09565 2.92330 2.09294 2.08606 2.92900 2.09432 2.08601 2.91664 2.09527 2.08909 2.91681 2.09264 2.09241 2.08378 2.09037 2.09286 2.09276 2.08288 2.09035 2.09186 2.08801 2.08999 2.09107 2.08734 2.09100 2.04361 2.06032 2.17925 1.95984 1.96372 1.83487 1.94632 1.87635 1.87497 2.02157 1.89357 1.89855 1.88864 1.90197 1.85225 1.96796 1.89079 1.88387 1.92226 1.90498 1.89222 1.98295 1.88477 1.91867 1.90432 1.91179 1.85688 2.09828 2.14560 2.03926 1.95130 1.91276 1.88846 1.91770 1.92155 1.87008 1.95322 1.90435 1.90451 1.91968 1.92236 1.85712 1.92344 1.92750 1.94486 1.89286 1.89348 1.88024 1.94190 1.92281 1.92761 1.89171 1.88080 1.89775 1.94474 1.94004 1.93566 1.88003 1.88101 1.87961 1.94086 1.94031 1.94174 1.87982 1.87887 1.87936 1.59316 -0.53895 -2.58447 -1.54758 2.60350 0.55798 1.48573 -0.62913 -2.64814 -1.65678 2.51155 0.49254 -0.00271 3.12963 3.13981 -0.01104 -1.06956 3.08660 1.07897 1.14348 -0.98355 -2.99118 -3.10447 1.05168 -0.95595 1.15415 -3.03801 -0.94891 -1.06820 1.02283 3.11193 -3.11917 -1.02814 1.06096 0.94966 -1.14880 3.03760 -3.11328 1.07144 -1.02534 -1.06148 3.12324 1.02646 -0.12948 3.02164 2.00018 -1.13189 -2.27621 0.87491 -3.11777 -0.98712 1.04650 -1.00348 1.12717 -3.12239 1.07197 -3.08056 -1.04694 -3.08444 -0.95583 1.06665 -0.98055 1.14805 -3.11265 1.04567 -3.10891 -1.08643 1.05620 -3.12982 -1.03926 -1.07162 1.02555 3.11611 -3.12731 -1.03014 1.06042 1.05082 -3.13789 -1.04341 -1.06897 1.02550 3.11999 -3.11050 -1.01603 1.07846 0.00003 -0.00001 -0.00006 0.00004 -0.00010 -0.00007 -0.00006 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00005 0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00017 0.00005 0.00004 0.00003 0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00006 0.00011 -0.00006 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00007 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00014 -0.00020 -0.00004 -0.00005 0.00003 -0.00004 -0.00001 0.00004 -0.00005 0.00002 0.00007 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00006 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00007 -0.00002 -0.00007 -0.00007 -0.00010 0.00006 -0.00004 0.00007 0.00011 -0.00028 0.00003 0.00009 0.00008 0.00005 0.00005 -0.00005 0.00009 -0.00005 -0.00004 0.00003 0.00002 -0.00010 -0.00020 0.00026 -0.00006 0.00008 0.00002 -0.00022 0.00000 0.00022 -0.00006 0.00007 0.00010 -0.00006 0.00000 -0.00005 -0.00012 0.00003 0.00009 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00008 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00004 0.00000 -0.00008 -0.00001 0.00003 0.00002 0.00004 -0.00178 -0.00176 -0.00180 -0.00275 -0.00273 -0.00277 -0.00112 -0.00083 -0.00089 -0.00008 0.00020 0.00015 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-0.00006 0.00011 0.00001 -0.00003 -0.00007 0.00007 -0.00005 0.00008 -0.00218 -0.00219 -0.00209 -0.00337 -0.00338 -0.00328 -0.00050 -0.00010 -0.00002 0.00078 0.00117 0.00125 -0.00071 0.00035 -0.00199 -0.00093 -0.00021 0.00018 -0.00048 -0.00075 -0.00036 -0.00102 -0.00047 -0.00008 -0.00075 -0.00048 -0.00030 -0.00047 0.00021 0.00039 0.00022 -0.00021 -0.00003 -0.00020 0.00118 0.00090 0.00095 0.00047 0.00020 0.00024 0.00089 0.00062 0.00066 -0.00020 -0.00129 -0.00045 -0.00154 0.00001 -0.00108 0.00030 0.00016 0.00041 0.00068 0.00055 0.00079 0.00042 0.00029 0.00053 -0.00015 -0.00031 -0.00007 -0.00033 -0.00048 -0.00024 -0.00059 -0.00074 -0.00050 -0.00101 -0.00110 -0.00096 -0.00105 -0.00114 -0.00100 -0.00117 -0.00126 -0.00112 -0.00040 -0.00033 -0.00030 -0.00013 -0.00005 -0.00002 -0.00006 0.00001 0.00004 2.40960 2.80311 2.79354 2.63676 2.93610 2.92503 2.92558 2.10162 2.91116 2.09913 2.09562 2.92325 2.09310 2.08615 2.92894 2.09436 2.08592 2.91660 2.09529 2.08909 2.91683 2.09273 2.09238 2.08382 2.09039 2.09286 2.09276 2.08291 2.09037 2.09187 2.08797 2.08999 2.09105 2.08733 2.09099 2.04373 2.06026 2.17920 1.95950 1.96342 1.83512 1.94631 1.87659 1.87520 2.02115 1.89369 1.89865 1.88850 1.90193 1.85272 1.96801 1.89120 1.88366 1.92201 1.90514 1.89204 1.98294 1.88483 1.91886 1.90397 1.91205 1.85670 2.09823 2.14546 2.03947 1.95103 1.91298 1.88844 1.91762 1.92160 1.87019 1.95311 1.90417 1.90499 1.91971 1.92209 1.85718 1.92349 1.92747 1.94467 1.89300 1.89355 1.88022 1.94173 1.92292 1.92750 1.89196 1.88076 1.89771 1.94463 1.93991 1.93580 1.88009 1.88095 1.87971 1.94086 1.94027 1.94167 1.87989 1.87881 1.87944 1.59097 -0.54114 -2.58656 -1.55095 2.60012 0.55470 1.48524 -0.62923 -2.64816 -1.65600 2.51272 0.49379 -0.00342 3.12998 3.13781 -0.01197 -1.06976 3.08678 1.07849 1.14273 -0.98391 -2.99221 -3.10494 1.05160 -0.95669 1.15367 -3.03831 -0.94938 -1.06800 1.02321 3.11214 -3.11938 -1.02817 1.06076 0.95083 -1.14790 3.03855 -3.11281 1.07164 -1.02510 -1.06059 3.12386 1.02712 -0.12968 3.02035 1.99973 -1.13343 -2.27620 0.87382 -3.11748 -0.98696 1.04691 -1.00280 1.12772 -3.12160 1.07239 -3.08027 -1.04641 -3.08459 -0.95614 1.06658 -0.98088 1.14758 -3.11289 1.04508 -3.10965 -1.08693 1.05519 -3.13092 -1.04022 -1.07267 1.02441 3.11511 -3.12848 -1.03140 1.05930 1.05042 -3.13822 -1.04371 -1.06910 1.02545 3.11996 -3.11056 -1.01602 1.07850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000030 0.008735 0.002526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.067699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 5 6 7 4 10 11 14 7 15 16 8 17 18 9 19 20 12 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2751 1.4834 1.4784 1.3952 1.5538 1.5479 1.5482 1.1121 1.5405 1.1108 1.109 1.5469 1.1075 1.1039 1.55 1.1083 1.1039 1.5434 1.1088 1.1055 1.5435 1.1074 1.1073 1.1027 1.1062 1.1075 1.1074 1.1022 1.1062 1.107 1.1049 1.106 1.1065 1.1046 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 4 10 10 11 3 3 3 7 7 15 2 2 2 8 8 17 2 2 2 9 9 19 1 1 2 5 5 5 12 12 21 6 6 6 13 13 23 3 3 3 25 25 26 3 3 3 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 7 10 11 14 11 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 4 4 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.0904 118.0476 124.862 112.2904 112.513 105.1303 111.5161 107.5069 107.4278 115.8275 108.4936 108.7792 108.211 108.9749 106.1261 112.7555 108.3343 107.938 110.1376 109.1472 108.4159 113.6145 107.9895 109.9318 109.1093 109.5378 106.3913 120.2228 122.934 116.841 111.8014 109.5933 108.2008 109.876 110.0965 107.1478 111.911 109.1113 109.1205 109.9896 110.143 106.4051 110.2053 110.4378 111.4321 108.4529 108.4885 107.7298 111.2629 110.1689 110.4437 108.3867 107.7618 108.7333 111.4253 111.156 110.9053 107.7177 107.7738 107.6936 111.203 111.1713 111.2534 107.7056 107.6511 107.6794 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 10 10 10 11 11 11 14 14 14 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 3 3 15 15 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 17 18 8 17 18 9 19 20 9 19 20 1 4 1 4 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 91.2812 -30.8796 -148.0789 -88.6698 149.1694 31.97 85.1263 -36.0464 -151.7271 -94.9263 143.901 28.2203 -0.1554 179.3146 179.8977 -0.6323 -61.2812 176.8489 61.8202 65.5164 -56.3535 -171.3821 -177.8731 60.257 -54.7716 66.1276 -174.065 -54.3684 -61.2036 58.6037 178.3003 -178.7152 -58.9079 60.7887 54.4114 -65.8216 174.0418 -178.3779 61.3891 -58.7475 -60.8186 178.9485 58.8119 -7.4185 173.1271 114.6017 -64.8526 -130.4171 50.1285 -178.6351 -56.5578 59.9601 -57.4952 64.5821 -178.9 61.4193 -176.5034 -59.9854 -176.7252 -54.7651 61.1144 -56.1814 65.7787 -178.3419 59.9127 -178.1273 -62.2478 60.5155 -179.3253 -59.5451 -61.3994 58.7597 178.54 -179.1816 -59.0225 60.7578 60.2077 -179.7879 -59.7828 -61.2475 58.7569 178.762 -178.2185 -58.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259575 0.000000 2.884087 3.852384 0.000000 2.433422 2.484720 1.547475 0.000000 2.718218 1.488587 5.065830 3.863245 0.000000 3.638181 1.481434 4.457641 2.914917 2.530789 0.000000 1.223056 1.406635 2.571398 1.514087 2.495327 2.550488 0.000000 3.544544 2.496190 5.869378 4.696663 1.538829 3.262887 3.413226 0.000000 4.348416 2.497665 4.802935 3.385029 3.418330 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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 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85929 0.96326 0.85100 1.30730 1.06712 1.05131 0.43482 0.24571 0.34982 1.15923 0.83102 0.81634 0.73429 0.95078 0.98925 1.12602 0.04749 0.15266 0.35694 1.17434 0.81415 0.72348 0.56153 0.84762 0.88454 0.87391 0.08153 0.04656 0.02869 1.17424 0.81408 0.72229 0.66130 0.87942 0.89731 0.91069 0.08300 0.17608 0.20137 1.17434 0.81422 0.73286 0.64093 0.85028 0.87838 0.89595 0.10316 0.13106 0.14451 1.17434 0.81422 0.73351 0.64622 0.93241 0.80122 0.89401 0.16881 0.04536 0.14454 1.17450 0.81411 0.78942 0.22502 0.86985 0.86197 0.77272 0.01663 0.07065 0.14870 1.17429 0.81427 0.72795 0.58973 0.89278 0.88918 0.87970 0.12144 0.12071 0.13584 1.17429 0.81426 0.72733 0.59407 0.91834 0.85723 0.88614 0.19540 0.04410 0.14487 1.17422 0.81431 0.72459 0.69191 0.92632 0.92925 0.86885 0.22767 0.24087 0.13902 1.17422 0.81431 0.72461 0.69165 0.92743 0.88973 0.90749 0.22908 0.16973 0.20988 1.17422 0.81437 0.72558 0.67440 0.89770 0.90719 0.91738 0.17571 0.19463 0.21336 1.17421 0.81437 0.72545 0.67413 0.91820 0.88865 0.91678 0.21364 0.15484 0.20978 0.51434 0.29994 0.51016 0.26368 0.51141 0.26623 0.51473 0.28897 0.50210 0.24642 0.51206 0.27575 0.51382 0.27725 0.51603 0.29349 0.51151 0.25920 0.51292 0.27527 0.51546 0.27581 0.50658 0.22475 0.51619 0.27483 0.51787 0.28180 0.51786 0.28129 0.50607 0.22305 0.51629 0.27567 0.51509 0.27672 0.51434 0.26347 0.51355 0.26431 0.51428 0.27224 0.51360 0.26021 0.51433 0.27140 -2.1870 2.8828 -1.2244 3.8200 -80.9202 -84.4854 -83.5220 2.5172 -1.5084 1.0956 2.0557 -1.5095 -0.5461 2.5172 -1.5084 1.0956 -3.4111 1.1352 2.2485 -5.7589 0.0752 1.1741 -1.9432 -0.0814 0.5977 0.2330 -2812.5489 -1700.3026 -356.0238 -49.7115 -11.4937 -16.8929 9.6447 -23.1062 -7.0239 -760.0159 -538.8204 -337.2736 -1.7389 -6.1365 -5.4718 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315872 0.000000 2.933412 3.882073 0.000000 2.476863 2.502133 1.553784 0.000000 2.742350 1.483366 5.087825 3.869927 0.000000 3.696541 1.478359 4.485153 2.940265 2.526507 0.000000 1.275066 1.395187 2.621660 1.540525 2.468434 2.547557 0.000000 3.395059 2.523604 5.812933 4.652566 1.546944 3.382466 3.311328 0.000000 4.551871 2.534502 5.103040 3.690510 3.337895 1.549959 3.463774 4.525942 0.000000 3.128890 4.402922 1.547947 2.575840 5.404327 5.162855 3.158051 6.366020 5.448488 0.000000 3.094199 4.523255 1.548227 2.579424 5.520897 5.326898 3.203775 5.882863 6.238685 2.559510 0.000000 4.513863 3.886045 7.187108 6.102432 2.559030 4.707430 4.669842 1.543421 5.624207 7.572048 7.195183 0.000000 5.998186 3.891915 6.192302 4.789293 4.662743 2.563261 4.832822 5.637627 1.543511 6.666922 7.356826 6.692299 0.000000 4.008889 4.629125 1.112106 2.133794 5.955732 4.939516 3.518067 6.685646 5.445449 2.160702 2.159897 8.117991 6.318791 0.000000 3.140034 2.808047 2.177861 1.110809 4.191949 2.939618 2.162565 4.682151 3.958818 3.520032 2.780361 6.208281 4.817340 2.442199 0.000000 3.229680 2.716969 2.180244 1.108969 4.141281 2.736660 2.171177 5.154065 3.041485 2.823666 3.519279 6.570049 4.034633 2.408148 1.774263 0.000000 3.734774 2.112007 5.886448 4.577022 1.107534 2.595653 3.321691 2.190744 2.999033 6.123080 6.485554 2.791166 4.189420 6.676151 4.898611 4.612550 0.000000 2.368116 2.104188 5.033557 4.071706 1.103897 3.378574 2.563666 2.175280 3.975446 5.072157 5.419535 2.805834 5.422160 6.006059 4.611815 4.396181 1.793793 0.000000 4.370063 2.103764 5.441262 3.895276 2.614361 1.108266 3.350567 3.073468 2.180671 6.192969 6.114554 4.276371 2.769831 5.906078 3.707741 3.806282 2.487577 3.657947 0.000000 3.955910 2.125256 4.056558 2.537309 3.411271 1.103869 2.706996 4.057853 2.182953 4.987523 4.890600 5.500409 2.804427 4.316863 2.217553 2.340621 3.654347 4.211804 1.771228 0.000000 4.092418 2.756825 6.112760 4.818372 2.184664 3.144979 3.715134 1.108768 4.405650 6.862957 6.215784 2.185211 5.267041 6.858224 4.619604 5.255418 2.555429 3.091175 2.539121 3.703773 0.000000 2.919303 2.759886 5.330335 4.373458 2.164134 3.826193 3.079667 1.105497 5.108551 5.958292 5.144932 2.185591 6.284134 6.243902 4.363517 5.084726 3.088163 2.485294 3.704340 4.281419 1.781650 0.000000 4.695858 2.750980 5.745569 4.385240 3.058872 2.180036 3.814942 4.352591 1.107375 5.891228 6.829391 5.197898 2.185707 6.224696 4.779819 3.834158 2.428580 3.588451 2.543526 3.091768 4.374754 5.083178 0.000000 4.359791 2.799015 4.487650 3.266629 3.796537 2.180067 3.304134 5.119148 1.107255 4.651840 5.789372 6.269448 2.187582 4.764289 3.754624 2.410109 3.642494 4.197171 3.091762 2.523849 5.150162 5.544576 1.773383 0.000000 2.469743 4.121002 2.188868 2.876575 4.861543 5.138503 2.881660 5.810469 5.480606 1.102691 2.818273 6.876928 6.849596 3.084313 3.878683 3.268622 5.623704 4.347943 6.102018 5.169188 6.455267 5.387386 5.739131 4.787402 0.000000 4.027361 5.482685 2.194449 3.531879 6.454417 6.240509 4.194659 7.349571 6.519776 1.106177 2.802442 8.528370 7.688558 2.492208 4.349956 3.799081 7.202763 6.066253 7.266652 5.997016 7.865216 6.856316 6.976073 5.683251 1.792131 0.000000 3.669517 4.465779 2.208055 2.804362 5.515347 5.014574 3.449385 6.669027 4.987099 1.107491 3.529652 7.866248 6.127839 2.520231 3.808749 2.601397 6.060177 5.228882 6.102089 4.886534 7.121888 6.433330 5.423433 4.051964 1.793599 1.787823 0.000000 3.616894 4.664351 2.206128 2.806612 5.707270 5.297115 3.518097 5.856952 6.376499 3.528226 1.107440 7.232526 7.354216 2.516908 2.549082 3.782359 6.672631 5.793456 5.961625 4.711973 6.015017 5.087901 7.058810 6.061336 3.839388 3.815707 4.386361 0.000000 2.422991 4.250168 2.188293 2.877625 4.991977 5.304863 2.930720 5.259084 6.284161 2.819092 1.102212 6.445920 7.537482 3.083043 3.200094 3.898684 6.024295 4.757257 6.017274 5.070255 5.739829 4.441690 6.720350 5.923863 2.629244 3.167124 3.840972 1.792022 0.000000 4.001460 5.581431 2.194763 3.534484 6.554349 6.378524 4.230274 6.930789 7.201135 2.803745 1.106167 8.192418 8.300747 2.490678 3.768332 4.347153 7.517797 6.364268 7.199064 5.915260 7.300646 6.154475 7.794291 6.657555 3.167267 2.591792 3.817223 1.788137 1.794887 0.000000 5.217928 4.206913 7.812149 6.611653 2.833707 4.778901 5.212227 2.203568 5.472579 8.147803 7.990943 1.106963 6.406060 8.698527 6.735308 6.919041 2.612272 3.194063 4.223397 5.683282 2.554379 3.113998 4.901260 6.225094 7.483598 9.154307 8.308404 8.040809 7.305646 9.014162 0.000000 5.225507 4.712311 7.829378 6.786137 3.523998 5.469708 5.419304 2.198630 6.517160 8.331998 7.660930 1.104927 7.493226 8.744867 6.759688 7.345308 3.812900 3.812195 4.931865 6.149859 2.532414 2.535809 6.169521 7.202175 7.651417 9.247965 8.714273 7.583817 6.891537 8.641566 1.786249 0.000000 4.353124 4.206451 7.210169 6.289562 2.817652 5.251172 4.775314 2.196252 6.054848 7.397474 7.180859 1.105977 7.267750 8.216731 6.555844 6.787056 3.139638 2.612745 5.010372 6.072546 3.109336 2.543626 5.547196 6.556710 6.580550 8.298579 7.723695 7.363297 6.327727 8.104967 1.787736 1.785178 0.000000 6.453856 4.194326 6.944470 5.459770 4.724199 2.831782 5.324703 5.476830 2.200528 7.511344 7.976285 6.405967 1.106548 7.131273 5.361332 4.854364 4.129264 5.607341 2.582698 3.177676 4.955772 6.233303 2.550954 3.113587 7.613537 8.560673 7.060284 7.882663 8.081807 8.976006 6.007095 7.122933 7.100604 0.000000 6.713372 4.721498 6.828917 5.530421 5.408412 3.527842 5.601467 6.508415 2.198636 7.116174 8.105115 7.460758 1.104575 6.910127 5.687278 4.652620 4.826436 6.051019 3.791045 3.816235 6.220043 7.195172 2.533573 2.532449 7.316121 8.103211 6.433935 8.194156 8.303302 8.994161 7.088627 8.320547 7.961792 1.785491 0.000000 6.212510 4.225650 5.938037 4.602231 5.235729 2.829171 4.968820 6.106592 2.201136 6.579155 7.098639 7.307614 1.106511 5.889413 4.461517 3.822085 4.947710 6.019308 3.123479 2.619018 5.653755 6.615950 3.112786 2.557442 6.921556 7.538686 6.065759 6.994583 7.427340 8.000905 7.135345 8.038560 7.920183 1.786433 1.785163 0.000000 0.7608186 0.4754467 0.3243390 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= 173 173 173 173 173 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7215 LenP2D= 23528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.52D-03 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= 172 172 172 172 172 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.768453789348 -561.781200808038 -0.012747018689 -562.036846445240 -0.255645637202 -561.157036608677 0.879809836563 -562.097894335855 -0.940857727177 -562.181891527278 -0.083997191423 -562.184027172462 -0.002135645184 -562.184338159807 -0.000310987345 -562.184351101308 -0.000012941500 -562.184484489152 -0.000133387844 -562.184484591409 -0.000000102257 -562.184484644724 -0.000000053315 -562.184484764388 -0.000000119664 -562.184484775672 -0.000000011285 -562.184484776001 -0.000000000329 -562.184484776035 -0.000000000034 -562.184484776039 -0.000000000005 -562.184484776 17 5.595963885857e+02 -3.035468715925e+03 1.049594836931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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. -8.60439404e-01 1.13417962e+00 -4.81704591e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022614693 -0.061558853 0.029802771 -0.005398009 0.004409304 -0.001149877 0.000484418 0.005474359 -0.003333612 0.009294344 0.010550497 -0.004877429 0.009706546 -0.001244311 0.001974114 0.004128012 -0.004655541 0.000499566 -0.036306368 0.045943447 -0.021432274 0.003578932 -0.001491518 -0.001834702 0.000353398 -0.000074701 0.002840012 -0.001253958 -0.006265908 0.005932418 -0.001416500 -0.008916653 0.001752258 -0.003494526 -0.005091718 -0.001960896 -0.000882756 0.007242341 0.002586613 -0.003463416 -0.003663204 0.002045133 -0.000611345 0.000108175 -0.000123735 0.000780422 -0.003004597 -0.002292214 -0.000056659 0.001115372 -0.002303737 -0.001711100 0.005943686 -0.007237325 0.003880159 -0.000773342 0.002593050 -0.001294704 0.000817275 0.003364483 -0.001191936 0.002163374 -0.000065151 0.000069518 0.001353169 0.002571718 -0.001048237 -0.001412791 -0.001269233 -0.002998693 0.000320325 -0.001348264 -0.000531625 -0.000319867 -0.001005714 0.008121384 -0.000495307 -0.000201746 -0.000923673 0.008898374 0.003933840 -0.001253630 0.001881059 -0.009404830 -0.000217356 0.000945421 0.000744641 0.008225120 -0.000303536 0.000223548 -0.004870204 0.004479382 0.003079567 -0.003056283 -0.003355532 -0.004099865 0.002812938 -0.003077710 0.004055129 -0.006239770 -0.001227040 -0.001789168 0.000336796 0.004466592 0.003290387 0.003834069 0.000819976 -0.005559477 0.061558853 0.009905792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -562.193601802409 -562.193710084934 -0.000108282525 -562.193710162777 -0.000000077843 -562.193782614434 -0.000072451657 -562.193780985479 0.000001628955 -562.193783077187 -0.000002091708 -562.193783053832 0.000000023355 -562.193783093744 -0.000000039912 -562.193783094048 -0.000000000304 -562.193783094099 -0.000000000051 -562.193783094097 0.000000000002 -562.193783094 11 5.591493278801e+02 -3.015074158845e+03 1.039665566048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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. (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 V -18.716010 -14.021279 -9.985253 -9.937814 -9.921827 -9.904451 -9.899848 -9.896086 -9.894565 -9.890340 -9.882438 -9.863025 -9.861188 -0.930255 -0.843506 -0.721886 -0.716315 -0.697487 -0.644018 -0.630305 -0.598395 -0.594783 -0.547126 -0.536146 -0.500312 -0.474778 -0.436860 -0.435091 -0.406880 -0.405338 -0.402413 -0.382193 -0.374439 -0.368681 -0.366131 -0.346577 -0.343277 -0.332439 -0.330725 -0.323687 -0.316236 -0.310643 -0.307252 -0.302443 -0.296841 -0.289650 -0.281768 -0.275578 -0.272197 -0.269820 -0.193543 -0.184838 -0.012547 0.069633 0.076480 0.088341 0.088448 0.095093 0.104529 0.112416 0.125391 0.127972 0.131538 0.134087 0.138657 0.148115 0.154066 0.157986 0.163983 0.170821 0.173617 0.177722 0.180726 0.183541 0.187523 0.190644 0.193787 0.195696 0.199052 0.207668 0.218575 0.219788 0.227805 0.231980 0.233538 0.242008 0.259968 0.265360 0.271246 0.274430 0.285615 0.295647 0.298595 0.302969 0.314975 0.319576 0.322747 0.330892 0.341168 0.350469 0.355517 0.357300 0.360623 0.376684 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2.601801 2.792581 2.583446 2.581253 2.662337 2.695108 2.662298 2.662166 2.669505 2.641302 2.716905 3.169008 2.853698 3.151406 3.590409 5.197538 57.408165 57.411878 57.413721 57.408759 57.394887 57.396387 57.385157 57.395977 57.386633 57.378619 57.373325 80.071975 105.843502 5.591493278801D+02 PT1772.900S 2017-12-19T09:54:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.262027 -0.163993 -0.036350 -0.519782 -0.365680 -0.354623 0.256418 -0.345888 -0.356023 -0.736996 -0.738119 -0.694536 -0.690040 0.185718 0.226162 0.222358 0.196300 0.251478 0.212190 0.208928 0.190471 0.229287 0.211814 0.208726 0.268670 0.208977 0.200334 0.200847 0.270883 0.208039 0.208190 0.222187 0.222141 0.213482 0.226191 0.214265 0.00000 -9.90445 -9.89985 -9.89609 -9.89457 -9.89034 -9.88244 -9.86302 -9.86119 -0.93025 -0.84351 -0.72189 -0.71632 -0.69749 -0.64402 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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 -18.71601 -14.02128 -9.98525 -9.93781 -9.92183 -9.90445 -9.89985 -9.89609 -9.89457 -9.89034 -9.88244 -9.86302 -9.86119 -0.93025 -0.84351 -0.72189 -0.71632 -0.69749 -0.64402 -0.63031 -0.59840 -0.59478 -0.54713 -0.53615 -0.50031 -0.47478 -0.43686 -0.43509 -0.40688 -0.40534 -0.40241 -0.38219 -0.37444 -0.36868 -0.36613 -0.34658 -0.34328 -0.33244 -0.33072 -0.32369 -0.31624 -0.31064 -0.30725 -0.30244 -0.29684 -0.28965 -0.28177 -0.27558 -0.27220 -0.26982 -0.19354 -0.18484 -0.01255 0.06963 0.07648 0.08834 0.08845 0.09509 0.10453 0.11242 0.12539 0.12797 0.13154 0.13409 0.13866 0.14812 0.15407 0.15799 0.16398 0.17082 0.17362 0.17772 0.18073 0.18354 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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 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13249 0.85921 0.96683 0.87403 1.30130 1.03589 1.04630 0.44980 0.25914 0.37322 1.15922 0.83103 0.81745 0.72590 0.95806 0.98443 1.12906 0.04393 0.13371 0.35911 1.17437 0.81415 0.72371 0.56758 0.84426 0.88190 0.86775 0.08258 0.04777 0.03209 1.17428 0.81410 0.72251 0.67004 0.87095 0.89409 0.90606 0.10256 0.18391 0.19597 1.17433 0.81421 0.73477 0.63360 0.84418 0.88200 0.90474 0.10255 0.10896 0.15528 1.17433 0.81423 0.73338 0.64994 0.94392 0.79696 0.89182 0.17014 0.04863 0.14693 1.17458 0.81415 0.78824 0.25815 0.86307 0.84587 0.75830 0.02305 0.05831 0.16091 1.17430 0.81428 0.72716 0.59923 0.89362 0.88293 0.87753 0.12640 0.11492 0.13936 1.17431 0.81428 0.72737 0.59651 0.91892 0.85276 0.88062 0.19626 0.05019 0.13693 1.17426 0.81433 0.72391 0.69897 0.91826 0.92291 0.86286 0.22080 0.23865 0.14085 1.17426 0.81433 0.72425 0.69707 0.91905 0.88618 0.89901 0.22164 0.17243 0.20819 1.17425 0.81439 0.72435 0.68501 0.88797 0.90176 0.91245 0.17275 0.19579 0.21502 1.17425 0.81440 0.72433 0.68403 0.91234 0.88020 0.91101 0.21030 0.15491 0.20994 0.51767 0.29887 0.50962 0.26453 0.51247 0.26248 0.51606 0.29177 0.50866 0.24083 0.51435 0.27334 0.51727 0.25678 0.51439 0.29834 0.51211 0.24827 0.51363 0.28075 0.51373 0.27649 0.50680 0.23082 0.51157 0.28513 0.51200 0.29406 0.51213 0.29398 0.50606 0.22621 0.51170 0.28707 0.51085 0.28587 0.51064 0.26905 0.51004 0.27022 0.51024 0.27959 0.51024 0.26458 0.51039 0.27851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298218 -0.141918 -0.036157 -0.534467 -0.354625 -0.370262 0.255366 -0.349741 -0.348155 -0.715800 -0.716405 -0.683758 -0.675712 0.183455 0.225850 0.225053 0.192166 0.250506 0.212315 0.225952 0.187279 0.239622 0.205624 0.209781 0.262379 0.203300 0.193934 0.193888 0.267731 0.201225 0.203282 0.220312 0.219742 0.210169 0.225187 0.211099 0.00000 -8.73715737e-01 1.30103858e+00 -4.91280278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2208 3.3069 -1.2487 4.1745 -80.4409 -84.8143 -83.6485 2.4851 -1.5279 0.9875 2.5270 -1.8464 -0.6806 2.4851 -1.5279 0.9875 -1.2979 6.1744 3.3948 -7.4103 1.4921 1.1782 -1.5885 0.2055 0.9030 -0.2722 -2883.8678 -1759.8759 -358.1549 15.0213 12.2530 45.9876 1.4913 0.5576 -17.5816 -782.4716 -553.1344 -348.2225 -4.7277 1.3303 15.3381 0 -562.1937831 2.529E-9 3.581E-5 1.8787722,-1.3727548,-0.5060174,1.8475815,-1.1359489,0.7341514 C01[X(C11H23N1O1)] -0.8737157 1.3010386 -0.4912803 @ 0.000022117 -0.000000091 0.000071927 -0.000120509 0.000041124 0.000019209 0.000044067 0.000003466 0.000013205 0.000059926 0.000060469 0.000033573 0.000050307 -0.000020036 -0.000049649 0.000100939 -0.000018863 0.000028314 0.000073031 -0.000003977 -0.000188839 -0.000011190 0.000023693 -0.000055048 0.000036559 -0.000050656 -0.000009730 -0.000047264 -0.000025639 -0.000031218 -0.000093733 0.000010185 0.000014516 0.000009644 -0.000012040 0.000023241 -0.000006674 0.000023680 -0.000000736 0.000007937 0.000023815 -0.000020619 -0.000005921 -0.000057051 -0.000010015 -0.000005171 -0.000009676 0.000027545 -0.000054078 -0.000009313 0.000038304 0.000021786 -0.000024609 0.000044948 -0.000018078 0.000016267 -0.000000082 -0.000042345 -0.000005750 -0.000004410 -0.000016709 -0.000010551 -0.000001602 0.000008593 0.000002331 0.000022500 -0.000024560 -0.000022200 0.000017828 -0.000012120 0.000043044 0.000008646 -0.000015563 -0.000004846 -0.000003577 -0.000000062 0.000014550 -0.000016801 0.000003308 -0.000004068 -0.000026940 0.000013939 0.000031027 0.000010639 -0.000002240 -0.000020462 0.000010826 -0.000008286 0.000006350 0.000000488 0.000014510 0.000002526 0.000015219 0.000014158 0.000029169 0.000003221 -0.000008166 0.000001834 -0.000002596 0.000019158 -0.000002305 0.000005685 0.000003164 -0.000018415 0.000004084 -0.000010471 -0.000012984 0.000007945 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000233648 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27776.inp" -scrdir="/scratch/" chk=000233648-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000054 0.092387 0.028740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.0654559100 176 404 176 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315872 0.000000 2.933411 3.882073 0.000000 2.476862 2.502133 1.553784 0.000000 2.742350 1.483366 5.087825 3.869927 0.000000 3.696541 1.478358 4.485152 2.940264 2.526507 0.000000 1.275067 1.395186 2.621660 1.540524 2.468433 2.547556 0.000000 3.395060 2.523604 5.812933 4.652566 1.546945 3.382466 3.311328 0.000000 4.551871 2.534502 5.103040 3.690510 3.337895 1.549959 3.463774 4.525943 0.000000 3.128889 4.402923 1.547947 2.575841 5.404327 5.162855 3.158052 6.366021 5.448489 0.000000 3.094199 4.523256 1.548228 2.579425 5.520898 5.326898 3.203776 5.882864 6.238685 2.559511 0.000000 4.513864 3.886045 7.187108 6.102432 2.559030 4.707430 4.669842 1.543420 5.624207 7.572048 7.195183 0.000000 5.998186 3.891916 6.192302 4.789293 4.662744 2.563262 4.832822 5.637628 1.543511 6.666922 7.356827 6.692299 0.000000 4.008889 4.629126 1.112107 2.133795 5.955733 4.939516 3.518067 6.685647 5.445449 2.160703 2.159898 8.117991 6.318792 0.000000 3.140034 2.808047 2.177862 1.110809 4.191949 2.939618 2.162566 4.682151 3.958818 3.520033 2.780362 6.208281 4.817340 2.442200 0.000000 3.229679 2.716969 2.180243 1.108969 4.141281 2.736660 2.171176 5.154065 3.041485 2.823666 3.519279 6.570049 4.034633 2.408148 1.774263 0.000000 3.734775 2.112007 5.886448 4.577022 1.107534 2.595652 3.321691 2.190744 2.999033 6.123081 6.485555 2.791166 4.189420 6.676151 4.898611 4.612550 0.000000 2.368116 2.104188 5.033557 4.071706 1.103896 3.378573 2.563667 2.175280 3.975446 5.072157 5.419536 2.805833 5.422161 6.006059 4.611815 4.396181 1.793793 0.000000 4.370063 2.103764 5.441262 3.895277 2.614362 1.108267 3.350567 3.073469 2.180671 6.192969 6.114554 4.276371 2.769831 5.906078 3.707741 3.806282 2.487577 3.657947 0.000000 3.955910 2.125256 4.056558 2.537309 3.411271 1.103870 2.706996 4.057853 2.182953 4.987523 4.890599 5.500409 2.804428 4.316863 2.217552 2.340621 3.654347 4.211804 1.771229 0.000000 4.092419 2.756825 6.112760 4.818372 2.184665 3.144979 3.715134 1.108768 4.405650 6.862957 6.215784 2.185211 5.267042 6.858224 4.619604 5.255418 2.555429 3.091175 2.539121 3.703772 0.000000 2.919304 2.759886 5.330335 4.373458 2.164134 3.826193 3.079667 1.105497 5.108551 5.958292 5.144932 2.185591 6.284135 6.243903 4.363517 5.084726 3.088163 2.485294 3.704340 4.281419 1.781650 0.000000 4.695858 2.750980 5.745568 4.385239 3.058871 2.180036 3.814941 4.352592 1.107376 5.891229 6.829391 5.197898 2.185707 6.224696 4.779819 3.834158 2.428579 3.588451 2.543526 3.091768 4.374754 5.083177 0.000000 4.359791 2.799016 4.487650 3.266630 3.796537 2.180067 3.304133 5.119148 1.107255 4.651841 5.789372 6.269448 2.187583 4.764289 3.754624 2.410110 3.642494 4.197171 3.091762 2.523849 5.150161 5.544576 1.773382 0.000000 2.469743 4.121002 2.188868 2.876574 4.861543 5.138502 2.881660 5.810470 5.480606 1.102690 2.818273 6.876928 6.849596 3.084313 3.878683 3.268622 5.623704 4.347943 6.102018 5.169188 6.455267 5.387386 5.739130 4.787402 0.000000 4.027361 5.482686 2.194449 3.531879 6.454417 6.240509 4.194660 7.349572 6.519776 1.106177 2.802443 8.528371 7.688558 2.492208 4.349957 3.799081 7.202764 6.066253 7.266653 5.997015 7.865216 6.856317 6.976073 5.683252 1.792131 0.000000 3.669517 4.465780 2.208056 2.804362 5.515348 5.014575 3.449385 6.669029 4.987099 1.107492 3.529653 7.866248 6.127840 2.520231 3.808750 2.601397 6.060177 5.228883 6.102090 4.886534 7.121888 6.433331 5.423433 4.051964 1.793599 1.787822 0.000000 3.616894 4.664351 2.206128 2.806612 5.707270 5.297115 3.518097 5.856952 6.376499 3.528226 1.107440 7.232526 7.354216 2.516909 2.549082 3.782359 6.672631 5.793456 5.961625 4.711973 6.015017 5.087901 7.058810 6.061336 3.839388 3.815707 4.386361 0.000000 2.422990 4.250168 2.188293 2.877625 4.991977 5.304863 2.930720 5.259084 6.284162 2.819092 1.102212 6.445921 7.537483 3.083043 3.200095 3.898684 6.024295 4.757258 6.017275 5.070254 5.739829 4.441690 6.720350 5.923864 2.629245 3.167125 3.840972 1.792021 0.000000 4.001459 5.581431 2.194764 3.534485 6.554349 6.378524 4.230274 6.930790 7.201136 2.803745 1.106166 8.192418 8.300747 2.490678 3.768333 4.347153 7.517797 6.364268 7.199064 5.915260 7.300645 6.154475 7.794291 6.657556 3.167268 2.591794 3.817224 1.788136 1.794887 0.000000 5.217928 4.206913 7.812149 6.611653 2.833706 4.778901 5.212226 2.203567 5.472580 8.147803 7.990942 1.106962 6.406060 8.698527 6.735308 6.919040 2.612272 3.194062 4.223397 5.683282 2.554379 3.113997 4.901260 6.225094 7.483597 9.154307 8.308405 8.040808 7.305645 9.014162 0.000000 5.225507 4.712311 7.829378 6.786136 3.523998 5.469708 5.419304 2.198630 6.517161 8.331998 7.660930 1.104927 7.493227 8.744868 6.759688 7.345307 3.812900 3.812195 4.931865 6.149858 2.532414 2.535809 6.169521 7.202174 7.651417 9.247966 8.714273 7.583817 6.891537 8.641566 1.786248 0.000000 4.353124 4.206451 7.210169 6.289562 2.817652 5.251172 4.775315 2.196252 6.054849 7.397475 7.180859 1.105977 7.267751 8.216732 6.555844 6.787056 3.139638 2.612745 5.010372 6.072546 3.109337 2.543625 5.547196 6.556710 6.580550 8.298580 7.723695 7.363296 6.327727 8.104966 1.787735 1.785178 0.000000 6.453856 4.194325 6.944470 5.459770 4.724199 2.831782 5.324702 5.476830 2.200528 7.511345 7.976285 6.405966 1.106549 7.131273 5.361331 4.854364 4.129264 5.607340 2.582698 3.177677 4.955772 6.233303 2.550954 3.113587 7.613536 8.560673 7.060284 7.882663 8.081807 8.976006 6.007095 7.122932 7.100603 0.000000 6.713372 4.721498 6.828917 5.530421 5.408412 3.527842 5.601467 6.508416 2.198636 7.116174 8.105116 7.460758 1.104574 6.910127 5.687278 4.652620 4.826436 6.051019 3.791045 3.816235 6.220043 7.195172 2.533573 2.532450 7.316121 8.103211 6.433936 8.194156 8.303302 8.994162 7.088627 8.320547 7.961792 1.785492 0.000000 6.212510 4.225650 5.938037 4.602232 5.235729 2.829171 4.968819 6.106592 2.201136 6.579156 7.098639 7.307614 1.106511 5.889413 4.461517 3.822085 4.947710 6.019308 3.123479 2.619018 5.653755 6.615950 3.112787 2.557442 6.921556 7.538686 6.065759 6.994583 7.427341 8.000905 7.135345 8.038560 7.920183 1.786434 1.785163 0.000000 C11H23NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:11.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s1s2s4;s5;s6;s3;s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7608185 0.4754466 0.3243389 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= 7750 NPrTT= 38017 LenC2= 7215 LenP2D= 23528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.52D-03 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= 172 172 172 172 172 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.784047416237 -561.743754880381 0.040292535856 -562.022206269664 -0.278451389283 -561.827595943780 0.194610325884 -562.161098537464 -0.333502593684 -562.192217611476 -0.031119074012 -562.193485789223 -0.001268177747 -562.193728010169 -0.000242220946 -562.193742220174 -0.000014210005 -562.193790016432 -0.000047796259 -562.193790224184 -0.000000207751 -562.193790249737 -0.000000025554 -562.193790276349 -0.000000026612 -562.193790276925 -0.000000000575 -562.193790277080 -0.000000000155 -562.193790277100 -0.000000000020 -562.193790277095 0.000000000005 -562.193790277 17 5.591493618448e+02 -3.015074160085e+03 1.039665552053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 402653184 MDV= 281225547 LenX= 281225547 LenY= 281194130 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096572. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.45D-15 1.00D-09 XBig12= 1.42D+02 6.28D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.45D-15 1.00D-09 XBig12= 3.15D+01 1.67D+00. 108 vectors produced by pass 2 Test12= 6.45D-15 1.00D-09 XBig12= 5.31D-02 1.73D-02. 108 vectors produced by pass 3 Test12= 6.45D-15 1.00D-09 XBig12= 9.43D-06 3.34D-04. 39 vectors produced by pass 4 Test12= 6.45D-15 1.00D-09 XBig12= 3.98D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 6.45D-15 1.00D-09 XBig12= 9.38D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.955 -3.878 135.049 0.510 -2.111 107.220 219.373 -18.355 213.719 5.265 -15.359 178.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.500S 2017-12-19T10:01:43.000+01:00 -18.71601 -14.02128 -9.98526 -9.93781 -9.92183 -9.90445 -9.89984 -9.89609 -9.89456 -9.89034 -9.88243 -9.86302 -9.86119 -0.93025 -0.84351 -0.72189 -0.71632 -0.69749 -0.64402 -0.63031 -0.59839 -0.59478 -0.54713 -0.53614 -0.50031 -0.47478 -0.43686 -0.43509 -0.40688 -0.40534 -0.40241 -0.38219 -0.37444 -0.36868 -0.36613 -0.34658 -0.34328 -0.33244 -0.33073 -0.32369 -0.31624 -0.31065 -0.30725 -0.30244 -0.29684 -0.28965 -0.28177 -0.27558 -0.27220 -0.26982 -0.19354 -0.18484 -0.01255 0.06963 0.07648 0.08834 0.08845 0.09510 0.10454 0.11242 0.12539 0.12797 0.13154 0.13409 0.13866 0.14811 0.15407 0.15799 0.16398 0.17082 0.17362 0.17772 0.18072 0.18354 0.18752 0.19064 0.19379 0.19570 0.19904 0.20767 0.21857 0.21979 0.22781 0.23198 0.23353 0.24201 0.25997 0.26536 0.27125 0.27443 0.28561 0.29564 0.29860 0.30296 0.31497 0.31958 0.32275 0.33089 0.34117 0.35048 0.35551 0.35732 0.36062 0.37669 0.40120 0.40755 0.41770 0.42923 0.44109 0.45127 0.46178 0.46874 0.48693 0.50333 0.50781 0.51464 0.54543 0.56984 0.57376 0.60532 0.64151 0.69717 0.71186 0.76055 0.81739 0.83700 0.85910 0.86822 0.87397 0.90510 0.93019 0.94735 0.95373 0.96983 0.97526 0.98718 0.99345 1.02730 1.04115 1.05370 1.06156 1.07071 1.07473 1.08539 1.10556 1.10782 1.12838 1.13467 1.15256 1.16213 1.17101 1.17310 1.19989 1.21135 1.24250 1.24808 1.28563 1.33129 1.36085 1.41266 1.50674 1.52652 1.75184 22.42664 22.49806 22.51934 22.56052 22.59520 22.61648 22.64518 22.64967 22.65942 22.67093 22.69235 31.54109 41.59400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.298185 -0.141921 -0.036018 -0.534285 -0.354678 -0.370065 0.255198 -0.349686 -0.348291 -0.715794 -0.716592 -0.683707 -0.675690 0.183417 0.225807 0.225006 0.192175 0.250513 0.212288 0.225923 0.187265 0.239603 0.205640 0.209811 0.262375 0.203290 0.193911 0.193914 0.267780 0.201250 0.203273 0.220297 0.219729 0.210168 0.225188 0.211090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.298185 -0.141921 0.147399 -0.083472 0.088009 0.068146 0.255198 0.077182 0.067161 -0.056217 -0.053647 -0.040408 -0.029244 0.00000 -9.49018568e-01 1.23724110e+00 -5.15698241e-01 1.49955213e+02 -3.87776530e+00 1.35049119e+02 5.09613188e-01 -2.11127075e+00 1.07220129e+02 -7.2974 -0.0004 -0.0001 0.0002 6.6028 10.3094 34.8888 45.4906 53.0846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0108 45.4385 52.9322 62.3462 87.9268 94.1759 102.2004 142.8075 175.4456 213.3472 217.7983 220.7369 233.9003 238.9815 248.2477 288.6981 315.2296 354.1239 357.6584 381.8153 424.5077 445.9976 544.8139 589.3204 650.5800 741.8104 746.6419 779.3457 803.1783 861.9023 867.5768 885.8016 890.4456 892.0528 922.0000 954.3699 962.0634 1004.4479 1044.9607 1053.6283 1092.5707 1095.6530 1103.3200 1108.2643 1111.0213 1140.8242 1200.6897 1208.6584 1222.8472 1243.2295 1262.6639 1287.0537 1295.4814 1297.2553 1300.9366 1308.6478 1332.4012 1352.7188 1357.5036 1364.1165 1368.1183 1385.1870 1388.6478 1395.3274 1410.6295 1437.5991 1450.7118 1459.6762 1473.1659 1473.3982 1475.3351 1478.8893 1479.5235 1480.2758 1484.1705 1486.0237 1491.7788 1499.5695 1580.2185 2943.1503 2960.1804 2970.4265 2973.9948 2975.9013 2976.5609 2980.7548 2982.9290 2991.4522 2994.4594 3010.7585 3030.6185 3040.6591 3055.7040 3059.7975 3060.9204 3065.2032 3074.8148 3076.9781 3080.4894 3081.0720 3096.9792 3102.0650 3.3656 3.2149 3.2306 2.9969 1.6428 2.3485 2.1686 2.5335 2.9322 1.1760 1.3369 1.1527 1.1199 1.9377 2.7994 2.8257 2.9733 1.9262 2.9783 2.2847 3.5174 3.1352 3.1526 3.5415 3.3282 1.1122 1.1193 4.0168 2.7204 1.4358 1.2698 1.7088 1.6337 1.6928 1.2600 2.4604 1.5741 2.0902 2.9620 2.8461 1.6854 1.4388 2.0342 1.8957 2.2215 1.9904 1.9304 2.5429 1.5293 1.1829 1.4074 1.2652 1.4679 1.3468 1.3788 1.3019 1.4734 1.3723 1.3324 1.3773 1.2322 1.2252 1.2087 1.2098 2.2085 1.1063 1.1306 1.0429 1.0595 1.0707 1.0576 1.0464 1.0530 1.0750 1.0533 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