Gaussian 09 GINC-KIMIK2153 CBGUSER 000160168 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:8,6,7,4,5,10,11,12,13,16,15,3,9,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:36OOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s1s12s13;s1;s2s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7341.inp" -scrdir="/scratch/" chk=000160168.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000160168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 14 15 16 36 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 28 13 29 14 30 14 31 16 32 33 34 35 1.3609 1.4269 1.4224 0.9725 1.5387 1.5388 1.5179 1.0997 1.5279 1.0972 1.0972 1.5278 1.0972 1.0971 1.5258 1.097 1.0959 1.526 1.0959 1.0969 1.097 1.0959 1.3927 1.3931 1.395 1.0866 1.3949 1.0863 1.3949 1.0866 1.3948 1.0859 1.5166 1.0971 1.0959 1.0938 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 16 4 4 4 5 5 9 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 32 2 2 2 15 15 34 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 36 5 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 12 13 13 16 32 33 32 33 33 15 34 35 34 35 35 117.0689 107.5401 110.9774 111.8249 106.9558 111.8744 106.9479 107.965 111.4338 110.0407 110.7924 109.2838 108.6452 106.5054 111.434 110.8007 110.0468 108.635 109.2775 106.5069 111.6556 109.4257 109.6219 109.4589 109.6472 106.9138 111.653 109.6212 109.4365 109.6438 109.4539 106.9151 111.6862 109.4098 109.6428 109.4052 109.6346 106.9443 119.8782 119.8448 120.277 119.8602 121.0182 119.1216 119.8607 121.3499 118.7885 120.0037 119.6745 120.3218 120.004 117.6487 122.3261 119.9591 120.0465 119.9944 109.0399 111.8378 108.3969 107.5192 110.0774 109.9618 109.0444 108.8864 107.3815 111.5088 110.8527 109.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 14 14 14 36 36 36 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 11 11 3 3 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 32 32 32 33 33 33 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 13 16 32 33 15 34 35 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 10 11 10 11 10 11 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 1 13 1 13 1 12 1 12 2 34 35 2 34 35 2 34 35 150.0043 -29.9515 -150.9674 -32.1931 89.1981 -61.1378 60.7353 178.6866 -54.7228 -176.1123 66.3718 179.589 58.1995 -59.3163 61.5904 -59.799 -177.3149 54.7253 -66.3623 176.1112 -179.6142 59.2983 -58.2283 -61.5929 177.3196 59.793 -117.3974 62.6506 117.4089 -62.543 -0.0036 -179.9555 54.807 -66.5312 176.5169 176.636 55.2977 -61.6542 -67.533 171.1287 54.1769 -54.8067 -176.51 66.5308 67.5369 -54.1664 -171.1256 -176.6393 61.6574 -55.3018 -54.6524 66.6274 -176.381 66.6666 -172.0536 -55.062 -176.3477 -55.0679 61.9237 54.6532 -66.6293 176.3865 176.3434 55.0609 -61.9232 -66.6742 172.0433 55.0591 -179.9567 0.0408 -0.0049 179.9925 179.9604 0.3155 0.0086 -179.6363 -0.0007 -179.9814 -179.9982 0.0211 -0.0067 -178.3708 179.6473 1.2832 -179.9532 0.0026 0.0273 179.9832 179.9569 0.0011 -1.758 178.2862 -60.8803 178.8477 57.1327 177.6809 57.409 -64.306 57.9097 -62.3622 175.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8133 LenP2D= 26569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.35D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00487 0.00519 0.00560 0.00564 0.00651 0.01370 0.01569 0.01878 0.01938 0.02025 0.02127 0.02160 0.02164 0.02167 0.02172 0.02176 0.02241 0.02378 0.03690 0.03724 0.03913 0.04177 0.04804 0.04814 0.04870 0.04905 0.05189 0.05451 0.05527 0.05645 0.05785 0.06051 0.06124 0.06574 0.08072 0.08100 0.08159 0.08167 0.08178 0.08381 0.08651 0.11037 0.11962 0.12063 0.12128 0.13218 0.13947 0.14229 0.15240 0.15469 0.16002 0.16031 0.16145 0.16743 0.17443 0.20434 0.21205 0.21535 0.22358 0.22762 0.23278 0.24221 0.25009 0.27440 0.27620 0.28273 0.29038 0.29429 0.29794 0.30410 0.30651 0.30822 0.33737 0.33862 0.33987 0.33991 0.33995 0.34009 0.34016 0.34023 0.34084 0.34121 0.34141 0.34145 0.34311 0.34343 0.34571 0.35152 0.35231 0.35249 0.35820 0.38919 0.42232 0.43062 0.43534 0.45306 0.46089 0.46880 0.47963 0.52378 0.54349 RFO step: Lambda=-7.18217493D-08. 1 2 0.00063817 0.00000024 0.00000026 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.66012 2.76771 2.76611 1.87238 2.94237 2.94246 2.88527 2.10047 2.92367 2.09226 2.09724 2.92363 2.09720 2.09236 2.92402 2.09794 2.09298 2.92382 2.09296 2.09788 2.09785 2.09279 2.68500 2.67742 2.66026 2.07309 2.67140 2.07285 2.67489 2.06807 2.67804 2.06816 2.88974 2.10087 2.10353 2.10327 2.08261 2.05299 1.91161 1.91867 1.96031 1.86876 1.96152 1.86884 1.88060 1.94958 1.91179 1.90353 1.92818 1.90739 1.86110 1.95029 1.90466 1.91167 1.90598 1.92796 1.86099 1.94606 1.90478 1.91931 1.90390 1.92502 1.86272 1.94479 1.91921 1.90534 1.92557 1.90405 1.86290 1.93794 1.90605 1.92412 1.90536 1.92455 1.86418 2.11016 2.12224 2.05079 2.12381 2.08084 2.07854 2.12620 2.08869 2.06830 2.09031 2.12262 2.07025 2.08414 2.08242 2.11662 2.01340 2.17866 2.09112 1.88873 1.92121 1.92114 1.90736 1.93698 1.88855 2.00102 1.93757 1.82730 1.88429 1.91395 1.89733 -3.10868 0.03478 3.11551 -1.08427 0.99601 -0.89336 1.24759 -2.99131 -0.96651 -3.10864 1.14371 3.11881 0.97668 -1.05416 1.05780 -1.08433 -3.11517 0.96768 -1.14198 3.10993 -3.11832 1.05520 -0.97607 -1.05657 3.11695 1.08567 -2.04749 1.09303 2.06129 -1.08137 0.00650 -3.13616 0.97408 -1.13037 3.11505 3.10683 1.00238 -1.03538 -1.13389 3.04485 1.00708 -0.97531 -3.11605 1.12888 1.13359 -1.00715 -3.04541 -3.10824 1.03421 -1.00405 -0.96052 1.14143 -3.09870 1.14444 -3.03679 -0.99374 -3.09822 -0.99626 1.04679 0.96057 -1.14179 3.09850 3.09765 0.99528 -1.04761 -1.14437 3.03645 0.99355 3.14032 -0.00272 -0.00024 3.13991 -3.13976 0.00054 0.00079 3.14110 -0.00066 3.13847 -3.14081 -0.00168 -0.00042 3.13805 -3.14074 -0.00227 -3.13879 0.00104 0.00519 -3.13817 3.13914 -0.00051 0.00074 -3.13892 -1.15933 2.95439 0.88988 3.03173 0.86226 -1.20225 0.95036 -1.21911 2.99957 -0.00002 -0.00006 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00004 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 0.00001 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 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00008 0.00001 0.00003 -0.00007 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00009 -0.00002 0.00005 -0.00012 0.00004 0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00004 0.00006 0.00007 0.00000 0.00007 -0.00002 -0.00003 0.00002 0.00006 -0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00007 0.00004 0.00000 0.00003 -0.00001 -0.00009 0.00001 0.00000 0.00006 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 0.00003 -0.00009 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0.00027 0.00037 0.00014 0.00023 0.00020 0.00006 0.00014 0.00012 0.00039 0.00048 0.00045 -0.00010 -0.00027 -0.00008 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 0.00003 0.00000 -0.00008 0.00001 -0.00009 0.00002 0.00013 -0.00001 0.00000 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00017 -0.00005 0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00006 -0.00006 -0.00005 0.00011 -0.00007 0.00001 0.00006 0.00003 0.00011 -0.00015 -0.00003 0.00000 0.00003 -0.00006 0.00016 -0.00002 -0.00007 -0.00001 0.00001 0.00008 0.00013 -0.00019 -0.00021 0.00021 -0.00001 0.00004 0.00005 0.00050 0.00046 0.00056 -0.00018 -0.00030 -0.00036 -0.00011 -0.00011 -0.00012 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00017 0.00008 0.00002 0.00005 0.00015 0.00009 0.00012 0.00015 0.00009 0.00011 -0.00069 -0.00074 -0.00069 -0.00073 -0.00069 -0.00074 0.00007 0.00009 0.00011 0.00006 0.00008 0.00010 0.00005 0.00008 0.00009 -0.00001 -0.00005 -0.00003 0.00000 -0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00004 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00017 0.00009 0.00021 0.00014 -0.00004 -0.00003 -0.00009 -0.00008 -0.00030 0.00001 -0.00023 0.00008 0.00006 -0.00008 0.00005 -0.00009 0.00028 0.00026 -0.00003 -0.00004 -0.00016 -0.00014 -0.00002 -0.00001 0.00052 0.00046 0.00048 0.00041 0.00035 0.00037 0.00045 0.00039 0.00041 -0.00009 -0.00027 -0.00010 0.00005 -0.00002 0.00009 -0.00008 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00016 0.00001 0.00005 -0.00020 0.00005 -0.00006 0.00000 0.00016 0.00001 -0.00001 0.00009 0.00007 0.00008 -0.00002 0.00007 -0.00019 -0.00008 0.00010 0.00002 -0.00005 0.00005 -0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00012 0.00000 0.00006 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00008 0.00001 -0.00009 0.00013 -0.00006 -0.00007 0.00001 -0.00012 0.00011 -0.00011 0.00007 0.00004 0.00001 0.00034 -0.00035 0.00002 -0.00006 0.00003 0.00023 0.00016 0.00005 -0.00024 -0.00006 -0.00015 0.00009 0.00018 -0.00021 -0.00041 0.00032 0.00005 0.00052 0.00064 0.00007 0.00001 -0.00004 -0.00014 -0.00048 -0.00045 -0.00015 -0.00020 -0.00022 -0.00010 -0.00015 -0.00017 -0.00012 -0.00017 -0.00019 0.00011 0.00012 0.00015 0.00014 0.00015 0.00019 0.00010 0.00010 0.00014 -0.00107 -0.00111 -0.00100 -0.00105 -0.00101 -0.00105 0.00014 0.00020 0.00019 0.00017 0.00023 0.00021 0.00023 0.00028 0.00027 -0.00005 -0.00011 -0.00012 -0.00017 -0.00022 -0.00023 -0.00007 -0.00012 -0.00013 -0.00004 -0.00008 -0.00008 -0.00010 -0.00014 -0.00014 -0.00005 -0.00008 -0.00008 0.00001 0.00005 0.00006 0.00003 0.00007 0.00008 0.00007 0.00011 0.00012 0.00017 0.00018 0.00022 0.00022 -0.00011 -0.00027 -0.00016 -0.00031 -0.00013 0.00011 -0.00014 0.00010 0.00001 -0.00027 0.00017 -0.00011 0.00009 -0.00002 -0.00014 -0.00025 -0.00004 0.00008 0.00024 0.00036 0.00067 0.00069 0.00068 0.00047 0.00049 0.00049 0.00084 0.00086 0.00086 2.66003 2.76744 2.76601 1.87243 2.94236 2.94255 2.88519 2.10048 2.92367 2.09226 2.09726 2.92362 2.09722 2.09235 2.92406 2.09794 2.09299 2.92385 2.09297 2.09789 2.09787 2.09281 2.68495 2.67758 2.66027 2.07313 2.67120 2.07290 2.67483 2.06807 2.67820 2.06817 2.88972 2.10097 2.10360 2.10334 2.08259 2.05306 1.91142 1.91859 1.96042 1.86878 1.96147 1.86889 1.88056 1.94957 1.91179 1.90348 1.92823 1.90736 1.86114 1.95028 1.90454 1.91167 1.90604 1.92800 1.86101 1.94602 1.90476 1.91930 1.90389 1.92508 1.86274 1.94477 1.91920 1.90531 1.92562 1.90402 1.86293 1.93791 1.90604 1.92416 1.90535 1.92456 1.86417 2.11024 2.12225 2.05070 2.12394 2.08077 2.07847 2.12622 2.08856 2.06840 2.09020 2.12269 2.07029 2.08415 2.08276 2.11626 2.01343 2.17860 2.09116 1.88896 1.92138 1.92119 1.90713 1.93692 1.88840 2.00111 1.93775 1.82709 1.88389 1.91426 1.89738 -3.10816 0.03541 3.11557 -1.08426 0.99597 -0.89351 1.24711 -2.99175 -0.96666 -3.10884 1.14349 3.11870 0.97653 -1.05433 1.05768 -1.08450 -3.11536 0.96779 -1.14187 3.11008 -3.11817 1.05536 -0.97589 -1.05648 3.11705 1.08581 -2.04855 1.09192 2.06029 -1.08242 0.00550 -3.13722 0.97422 -1.13016 3.11524 3.10700 1.00261 -1.03517 -1.13367 3.04513 1.00735 -0.97537 -3.11616 1.12876 1.13342 -1.00737 -3.04564 -3.10831 1.03408 -1.00418 -0.96057 1.14135 -3.09877 1.14433 -3.03693 -0.99387 -3.09827 -0.99635 1.04671 0.96058 -1.14175 3.09856 3.09768 0.99535 -1.04753 -1.14430 3.03655 0.99367 3.14049 -0.00254 -0.00003 3.14013 -3.13987 0.00027 0.00063 3.14078 -0.00080 3.13858 -3.14096 -0.00158 -0.00041 3.13778 -3.14058 -0.00238 -3.13870 0.00102 0.00504 -3.13842 3.13910 -0.00043 0.00098 -3.13856 -1.15867 2.95507 0.89056 3.03220 0.86275 -1.20176 0.95120 -1.21824 3.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.003462 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 14 15 16 36 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 28 13 29 14 30 14 31 16 32 33 34 35 1.4077 1.4646 1.4638 0.9908 1.557 1.5571 1.5268 1.1115 1.5471 1.1072 1.1098 1.5471 1.1098 1.1072 1.5473 1.1102 1.1076 1.5472 1.1075 1.1102 1.1101 1.1075 1.4208 1.4168 1.4077 1.097 1.4136 1.0969 1.4155 1.0944 1.4172 1.0944 1.5292 1.1117 1.1131 1.113 1.1021 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 16 4 4 4 5 5 9 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 1 1 1 16 16 32 2 2 2 15 15 34 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 36 5 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 12 13 13 16 32 33 32 33 33 15 34 35 34 35 35 117.6278 109.5271 109.9317 112.3176 107.0721 112.3867 107.0767 107.7504 111.7029 109.5375 109.0641 110.4767 109.2852 106.6332 111.7435 109.129 109.5306 109.2045 110.4639 106.6266 111.5007 109.136 109.9682 109.0856 110.2956 106.7258 111.428 109.9624 109.1678 110.3271 109.0942 106.7366 111.0355 109.2088 110.2439 109.1692 110.2685 106.8098 120.9033 121.5953 117.5014 121.6851 119.2231 119.0918 121.8225 119.6729 118.5046 119.766 121.6174 118.6165 119.4125 119.314 121.2732 115.3594 124.8281 119.8125 108.2164 110.0775 110.0734 109.2838 110.9806 108.2059 114.6499 111.0148 104.6965 107.9619 109.6611 108.709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 14 14 14 36 36 36 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 11 11 3 3 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 32 32 32 33 33 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 14 14 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 12 13 16 32 33 15 34 35 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 10 11 10 11 10 11 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 1 13 1 13 1 12 1 12 2 34 35 2 34 35 2 34 -178.114 1.9927 178.5055 -62.1241 57.067 -51.186 71.4818 -171.3892 -55.3768 -178.1118 65.5297 178.6945 55.9595 -60.399 60.6075 -62.1275 -178.486 55.4442 -65.4308 178.1856 -178.6664 60.4587 -55.9249 -60.5372 178.5879 62.2043 -117.3123 62.6262 118.1033 -61.9582 0.3727 -179.6888 55.8106 -64.7652 178.4794 178.008 57.4323 -59.3231 -64.9672 174.4571 57.7017 -55.8813 -178.5364 64.6799 64.9497 -57.7054 -174.489 -178.0891 59.2558 -57.5278 -55.034 65.3992 -177.5423 65.5713 -173.9955 -56.937 -177.515 -57.0818 59.9767 55.0367 -65.42 177.5307 177.4822 57.0256 -60.0238 -65.5678 173.9756 56.9263 179.9271 -0.1557 -0.0139 179.9033 -179.8953 0.0311 0.0453 179.9716 -0.0381 179.8211 -179.9554 -0.0962 -0.0242 179.797 -179.9514 -0.1302 -179.8394 0.0597 0.2972 -179.8038 179.8597 -0.0292 0.0422 -179.8467 -66.4249 169.2738 50.9862 173.7053 49.404 -68.8836 54.4516 -69.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13219 0.85948 0.93672 0.88874 1.04111 1.11249 1.32741 0.19846 0.26820 0.45986 1.13230 0.85954 0.94635 0.89217 1.27360 1.17563 1.01421 0.47583 0.41499 0.21775 1.17426 0.81399 0.72056 0.62553 0.87149 0.89611 0.87958 0.01393 0.12731 0.07388 1.17427 0.81418 0.72422 0.62192 0.87640 0.88337 0.91519 0.08232 0.14777 0.22589 1.17427 0.81418 0.72420 0.62187 0.87299 0.92508 0.87701 0.07357 0.25022 0.13234 1.17425 0.81422 0.72395 0.60891 0.87072 0.92260 0.88490 0.07937 0.21013 0.12266 1.17425 0.81422 0.72399 0.60861 0.87343 0.89025 0.91460 0.08791 0.13989 0.18411 1.17426 0.81426 0.72503 0.60341 0.91155 0.88954 0.87670 0.16382 0.13966 0.09273 1.17433 0.81388 0.75379 0.38867 0.91493 0.87691 0.82205 -0.15320 -0.19896 0.01980 1.17435 0.81400 0.75194 0.54441 0.92727 0.88661 0.82173 0.12564 0.19920 0.23505 1.17432 0.81394 0.74875 0.53990 0.92989 0.88879 0.82330 0.10790 0.18396 0.21104 1.17431 0.81406 0.74833 0.53433 0.93388 0.89032 0.82375 0.07380 0.17570 0.20698 1.17427 0.81402 0.74510 0.53863 0.93502 0.89184 0.83510 0.05082 0.19182 0.23854 1.17436 0.81399 0.77596 0.26514 0.77678 0.93239 0.86682 -0.02439 0.00102 0.08491 1.17433 0.81416 0.74905 0.58818 0.90142 0.77030 0.95509 0.07534 0.09195 0.18160 1.17433 0.81418 0.74497 0.60058 0.84749 0.85837 0.91577 0.08857 0.13302 0.17443 0.52211 0.27338 0.51936 0.26172 0.51990 0.27562 0.51982 0.27602 0.51925 0.26045 0.51905 0.28257 0.52005 0.27667 0.52004 0.27614 0.51907 0.28240 0.51880 0.28837 0.52029 0.27652 0.52097 0.23421 0.52183 0.24074 0.51611 0.23080 0.52163 0.23582 0.51668 0.27383 0.52144 0.27797 0.52088 0.29135 0.51643 0.25108 0.50105 0.16575 1.2165 3.0608 -0.7471 3.3774 -100.9799 -93.3305 -93.6299 -16.0501 5.9058 -4.4909 -4.9998 2.6496 2.3502 -16.0501 5.9058 -4.4909 40.1433 -12.6461 -1.7845 -12.1007 76.2497 -36.7973 -29.3098 -3.0816 4.0290 3.8021 -7862.2631 -525.9024 -441.6414 -430.2195 261.7455 15.9828 -14.2361 17.2077 -1.5436 -1279.0718 -1159.3387 -153.7069 -25.2540 -0.3331 1.7737 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 0 200.14859999999993 AuxInfo=1/0/N:8,6,7,4,5,10,11,12,13,16,15,3,9,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:36OOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s1s12s13;s1;s2s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995333 0.000000 5.787362 8.583767 0.000000 6.552145 9.454725 1.557037 0.000000 6.557540 9.106955 1.557083 2.549873 0.000000 8.061764 10.946627 2.568976 1.547139 2.982182 0.000000 8.066294 10.647691 2.569612 2.983695 1.547116 2.550839 0.000000 8.626685 11.355794 3.010163 2.557864 2.556652 1.547326 1.547220 0.000000 4.261211 7.077412 1.526819 2.561457 2.562531 3.931846 3.932925 4.438700 0.000000 3.688342 6.477711 2.564817 3.644530 3.651412 4.934464 4.939607 5.572981 1.420839 0.000000 3.767855 6.461515 2.570077 3.180325 3.176074 4.625744 4.623390 4.991045 1.416830 2.425975 0.000000 2.385787 5.142712 3.867763 4.832178 4.838754 6.226493 6.231630 6.866575 2.470168 1.407748 2.815122 0.000000 2.503702 5.116957 3.877193 4.494488 4.493262 5.988056 5.987565 6.404465 2.473461 2.818951 1.413645 2.450825 0.000000 1.407677 4.299119 4.383642 5.180727 5.184220 6.676380 6.679292 7.223919 2.856847 2.442115 2.444259 1.415493 1.417156 0.000000 1.464609 2.519549 6.668025 7.301696 7.289823 8.827345 8.817785 9.302910 5.167482 4.897931 4.312088 3.726986 2.899644 2.457389 0.000000 2.425644 1.463765 8.089006 8.752527 8.736567 10.284067 10.270663 10.796286 6.569233 6.110702 5.812247 4.802270 4.406571 3.744789 1.529183 0.000000 6.191917 8.981311 1.111520 2.162408 2.162511 2.779466 2.779743 3.343135 2.145097 2.600389 3.454517 4.007079 4.618548 4.835485 7.242290 8.579316 0.000000 6.365447 9.342045 2.191630 1.107178 3.510973 2.194984 3.990828 3.520080 2.778364 3.551850 3.450536 4.640618 4.567686 5.068290 7.182856 8.564638 2.501979 0.000000 6.453365 9.277825 2.187437 1.109813 2.824032 2.181627 3.392936 2.836901 2.806822 4.083174 2.894662 5.081154 4.181743 5.123014 6.992675 8.485041 3.082436 1.777914 0.000000 6.461227 8.911901 2.188306 2.824146 1.109791 3.390427 2.180543 2.834099 2.809632 4.091347 2.891829 5.089671 4.182477 5.128834 6.981958 8.470127 3.083096 3.831164 2.644767 0.000000 6.373893 8.731150 2.191620 3.510972 1.107229 3.989865 2.194840 3.519137 2.779380 3.563396 3.442797 4.651579 4.564484 5.073382 7.161065 8.535625 2.502540 4.353560 3.830436 1.777860 0.000000 8.371856 11.278266 2.843164 2.179963 3.395194 1.110180 2.830672 2.179473 4.240109 4.978727 5.193151 6.334164 6.511389 6.999205 9.282151 10.685864 2.596981 2.507443 3.093864 4.073453 4.226202 0.000000 8.687831 11.601550 3.527471 2.188761 3.987571 1.107559 3.513761 2.193122 4.742745 5.759609 5.272555 6.979088 6.584229 7.338157 9.373812 10.830204 3.791713 2.531056 2.503693 4.217052 5.037744 1.779583 0.000000 8.694319 11.115157 3.527887 3.989137 2.188656 3.514015 1.107545 2.193421 4.743732 5.766581 5.268432 6.986296 6.582814 7.342018 9.357711 10.807715 3.791773 5.038838 4.219845 2.502339 2.530340 3.841394 4.359638 0.000000 8.376270 10.975861 2.843674 3.396238 2.180334 2.830732 1.110150 2.179468 4.241039 4.983919 5.190856 6.339299 6.510798 7.001972 9.272547 10.672289 2.597208 4.226433 4.075302 3.093374 2.508342 2.658109 3.841175 1.779673 0.000000 8.634769 11.289249 3.425910 2.839577 2.837710 2.181040 2.180433 1.110137 4.650246 5.938018 4.884124 7.120330 6.265136 7.262264 9.144924 10.665468 4.038704 3.847795 2.667688 2.663784 3.845674 3.092838 2.503901 2.503307 3.092436 0.000000 9.706829 12.440066 4.012840 3.518267 3.517577 2.192384 2.192606 1.107458 5.487942 6.549714 6.095199 7.880216 7.508827 8.301191 10.406244 11.896013 4.160175 4.362412 3.847122 3.844647 4.362214 2.500237 2.537011 2.538061 2.500568 1.780437 0.000000 4.550211 7.231768 2.763180 3.867477 3.876249 4.925821 4.932586 5.620422 2.178121 1.097030 3.423154 2.164944 3.915948 3.431415 5.856451 6.966392 2.331213 3.709849 4.552691 4.561920 3.725321 4.724723 5.798189 5.807529 4.731961 6.174129 6.486631 0.000000 4.659598 7.199043 2.781559 3.057771 3.048026 4.367193 4.361195 4.549417 2.179299 3.426676 1.096906 3.911914 2.163704 3.430190 4.957815 6.486242 3.839857 3.541478 2.438493 2.427489 3.526049 5.130086 4.909108 4.899444 5.124672 4.221281 5.649841 4.339176 0.000000 2.561536 4.956022 4.753458 5.735731 5.742980 7.069955 7.075733 7.762531 3.467644 2.189686 3.909343 1.094377 3.433536 2.164516 4.022560 4.792337 4.699272 5.448268 6.079932 6.089017 5.460685 7.052127 7.829845 7.838142 7.058036 8.097139 8.734989 2.514998 5.006031 0.000000 2.797912 4.958476 4.740062 5.195179 5.193235 6.660494 6.659498 6.991928 3.453831 3.913167 2.170504 3.451358 1.094424 2.194624 2.601987 4.116459 5.581401 5.309831 4.679247 4.678993 5.305353 7.299586 7.162878 7.160643 7.298524 6.692458 8.097827 5.010194 2.472966 4.346840 0.000000 2.121076 3.454055 6.655257 7.055375 7.361306 8.590642 8.844047 9.146783 5.211090 5.122535 4.226324 4.090970 2.870768 2.770043 1.111735 2.167309 7.311479 6.872008 6.641122 6.979069 7.398486 9.116576 9.018349 9.427012 9.365546 8.916625 10.249509 6.123827 4.737918 4.518532 2.373989 0.000000 2.122094 2.772184 6.595702 7.317189 6.983374 8.795318 8.519850 9.087769 5.154461 5.070740 4.173129 4.049611 2.826621 2.734586 1.113140 2.190076 7.250258 7.366127 6.938356 6.573994 6.789127 9.314639 9.387359 8.941907 9.043774 8.861086 10.189675 6.071428 4.686444 4.485003 2.345166 1.802309 0.000000 3.373568 2.133037 8.808423 9.371391 9.400304 10.904020 10.929139 11.383981 7.313213 7.003323 6.402560 5.754764 4.992478 4.578831 2.151023 1.113000 9.387427 9.204953 8.990977 9.024332 9.253948 11.386997 11.387188 11.427542 11.411932 11.157567 12.490584 7.915060 6.938073 5.838371 4.477462 2.406624 2.569120 0.000000 2.598862 2.043448 8.304746 8.901970 9.118665 10.440351 10.625898 11.093210 6.785774 6.179954 6.170373 4.825828 4.807957 3.959151 2.164946 1.102068 8.705827 8.581017 8.712061 8.943642 8.960027 10.769964 10.951163 11.251327 10.957298 11.030660 12.180777 6.947297 6.924696 4.650349 4.665962 2.556053 3.094537 1.800060 0.000000 3.256846 0.990818 8.476754 9.411558 8.834655 10.870702 10.375222 11.147118 7.009528 6.533394 6.321961 5.291114 5.020152 4.379405 2.663616 2.023333 8.929331 9.415037 9.189673 8.577270 8.405422 11.248138 11.560291 10.753268 10.749330 11.035328 12.227461 7.327681 6.981731 5.234555 4.787738 3.654825 2.495670 2.479756 2.877612 0.000000 1.8590653 0.1663282 0.1654602 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= 193 193 193 193 193 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= 9316 NPrTT= 46756 LenC2= 8066 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.633997625615 -694.722521529171 -0.088523903555 -694.959100363657 -0.236578834487 -694.970269921783 -0.011169558126 -694.977515096751 -0.007245174968 -694.978685241198 -0.001170144447 -694.978721801557 -0.000036560359 -694.978727017870 -0.000005216313 -694.978740024674 -0.000013006804 -694.978740030065 -0.000000005390 -694.978740312062 -0.000000281997 -694.978740395506 -0.000000083444 -694.978740403782 -0.000000008276 -694.978740404042 -0.000000000260 -694.978740404051 -0.000000000009 -694.978740404078 -0.000000000027 -694.978740404 16 6.925078985003e+02 -3.759030666666e+03 1.301652229089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206217472. IVT= 142222 IEndB= 142222 NGot= 2818572288 MDV= 2616415017 LenX= 2616415017 LenY= 2616374576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78618213e-01 1.20422963e+00 -2.93949879e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 -0.024530850 -0.022775366 0.012499039 -0.021916056 -0.024269293 0.004864973 -0.004956121 0.001276836 -0.001363489 0.002129569 0.000417037 0.003323730 0.002172594 -0.002554030 -0.001271114 0.001472874 0.002917595 0.001829794 0.001783499 -0.000504523 -0.003392489 0.004782130 0.000116515 0.000454928 0.031345161 -0.000297675 0.002507687 -0.007575329 -0.005004143 0.001316681 -0.006064647 0.004655527 -0.003604449 -0.006250496 -0.014458583 0.007240469 0.010600469 0.013153633 -0.009368484 0.012340074 0.006099537 -0.002818720 -0.008797570 0.016647401 0.005024176 0.007151520 -0.000512931 0.000667519 0.002142557 -0.005845604 0.003958934 -0.004709761 -0.000011369 0.005247209 -0.003859698 0.005036459 -0.005059145 -0.003888396 0.006281548 -0.003078751 -0.004300151 -0.005032597 -0.002353027 0.002486089 -0.006166159 0.004780054 0.002878802 0.005792692 0.004487533 0.003571602 -0.001732562 -0.006846068 0.002543087 -0.006667650 0.004083192 -0.001564463 0.006702662 -0.004483803 0.007929889 0.000746622 0.000003336 0.004300605 -0.003653924 0.002842331 0.004859792 0.003689703 -0.002236263 -0.006119147 -0.002440821 0.001491497 -0.005722580 0.003083633 -0.002147605 0.008682551 0.005636919 0.000849824 -0.001257928 0.007352514 -0.009331908 0.001221781 0.015209709 0.002572310 0.000618291 -0.002808600 0.004095478 -0.003499743 -0.000080711 -0.016785382 0.031345161 0.007807299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.996838729325 -694.996849220498 -0.000010491173 -694.996848825331 0.000000395167 -694.996849376899 -0.000000551568 -694.996849380661 -0.000000003762 -694.996849382654 -0.000000001994 -694.996849382782 -0.000000000128 -694.996849382766 0.000000000016 -694.996849382798 -0.000000000032 -694.996849383 9 6.913965978952e+02 -3.717809442814e+03 1.281705018254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206217472. IVT= 142222 IEndB= 142222 NGot= 2818572288 MDV= 2616415017 LenX= 2616415017 LenY= 2616374576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787834 -18.759933 -9.962042 -9.959003 -9.952506 -9.904075 -9.901754 -9.901427 -9.899916 -9.898596 -9.897558 -9.886014 -9.885995 -9.885675 -9.885520 -9.885461 -0.966886 -0.926802 -0.775888 -0.745902 -0.705835 -0.680527 -0.672091 -0.661291 -0.634747 -0.581762 -0.555726 -0.540352 -0.539372 -0.514124 -0.487996 -0.484588 -0.448797 -0.435405 -0.427789 -0.415409 -0.401538 -0.396116 -0.382909 -0.382308 -0.372881 -0.366737 -0.362925 -0.356021 -0.341929 -0.325057 -0.322037 -0.316364 -0.312063 -0.293146 -0.291318 -0.285229 -0.273954 -0.269055 -0.266170 -0.254044 -0.250320 -0.222902 -0.220784 -0.184841 -0.035005 -0.019847 0.038128 0.054842 0.081418 0.088063 0.098867 0.102283 0.102762 0.107211 0.107777 0.117090 0.121930 0.128148 0.130544 0.140469 0.157507 0.160086 0.164865 0.168534 0.176127 0.177752 0.189393 0.189689 0.190083 0.196887 0.197234 0.205822 0.211950 0.216523 0.217708 0.222582 0.229591 0.234570 0.238995 0.263412 0.268563 0.282027 0.291612 0.299469 0.302835 0.304855 0.310184 0.311648 0.315024 0.329023 0.333726 0.339898 0.341633 0.350019 0.360339 0.368519 0.376062 0.379138 0.388144 0.395191 0.406641 0.417293 0.424237 0.437007 0.440671 0.442295 0.450720 0.456818 0.466015 0.478871 0.485635 0.501248 0.520222 0.521734 0.537294 0.540251 0.583806 0.597123 0.622268 0.627995 0.652945 0.658402 0.672791 0.709753 0.722375 0.732639 0.771591 0.791604 0.797770 0.805731 0.822946 0.861494 0.870867 0.880104 0.910573 0.912295 0.937885 0.952284 0.962290 0.964270 0.983143 1.011652 1.024714 1.033333 1.051407 1.063803 1.067379 1.087824 1.099026 1.116179 1.118395 1.141321 1.153431 1.174576 1.176454 1.202879 1.215510 1.223092 1.251545 1.263229 1.295351 1.369246 1.397678 1.440405 1.455050 1.506238 1.633705 1.808622 22.323310 22.471778 22.500757 22.556520 22.583496 22.592606 22.603655 22.624092 22.667204 22.676561 22.687336 22.716350 22.736413 22.794839 41.472829 41.569822 29.115944 29.119089 15.958343 15.956884 15.959193 15.954416 15.954194 15.954930 15.954864 15.957697 15.954384 15.958695 15.958530 15.958209 15.957622 15.957781 2.504714 2.565579 1.487073 1.355518 1.615528 1.551385 1.599093 1.398921 1.668377 1.602909 1.466457 1.505508 1.362982 1.462310 1.192018 1.324885 1.531048 1.171469 1.165906 1.359132 1.142057 1.261441 1.113211 0.958581 1.237224 1.334021 1.419158 1.309726 1.136547 1.147651 1.247631 1.490181 1.454728 1.114526 1.767509 1.475093 1.658124 1.492833 1.495279 1.422997 1.428937 1.156440 2.223625 1.689192 1.363755 1.644689 1.513365 1.930745 1.435495 1.198349 1.244358 1.284293 1.393088 1.221093 1.078454 1.175321 1.372048 1.190833 1.092377 0.814682 1.280265 1.600315 1.294926 1.217255 1.345638 1.453053 1.501693 1.653240 1.527757 1.376696 1.529104 1.693943 1.414726 1.138752 1.071277 1.254054 1.174193 0.983649 1.476028 1.196443 1.368012 1.560603 1.329232 1.617887 1.644292 1.438819 1.426268 1.325218 1.592385 1.698815 1.796055 1.430484 1.566993 1.590723 1.585591 1.750563 1.647182 1.727794 1.848369 1.954930 2.245366 1.707914 1.745301 2.400963 1.922178 2.290029 1.593745 2.302010 2.023983 2.371311 2.182696 2.442940 1.723234 2.398480 2.189213 1.945000 2.079418 2.006362 2.690247 3.203635 2.482610 1.968297 1.963083 2.173480 1.452538 2.209859 2.597437 2.359980 2.378750 2.323183 2.781842 2.973909 2.925061 3.011586 2.816887 2.892083 3.062033 2.793981 3.124790 2.884468 2.937064 3.159879 2.750920 2.858116 3.074984 2.742745 2.667345 2.819293 2.558846 2.689476 2.560001 2.957689 2.922882 2.731050 2.623675 2.723233 2.677295 2.712176 2.959436 2.703014 2.743460 2.709660 2.804719 2.845254 2.984419 3.026632 4.687385 5.392808 57.408769 57.408302 57.417536 57.408436 57.408452 57.381490 57.412861 57.404752 57.399508 57.364400 57.387803 57.389528 57.398216 57.383547 105.852921 105.841770 6.913965978952D+02 PT2319.800S Fri Sep 1 14:45:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.224670 -0.402372 -0.196670 -0.465522 -0.465726 -0.411709 -0.411271 -0.390954 0.587797 -0.480205 -0.421778 -0.375448 -0.415161 0.333014 -0.301422 -0.351725 0.204514 0.218922 0.204474 0.204158 0.220300 0.198375 0.203272 0.203815 0.198526 0.192828 0.203198 0.244825 0.237432 0.253093 0.242551 0.209489 0.200593 0.187769 0.232487 0.333199 0.00000 -9.90408 -9.90175 -9.90143 -9.89992 -9.89860 -9.89756 -9.88601 -9.88600 -9.88567 -9.88552 -9.88546 -0.96689 -0.92680 -0.77589 -0.74590 -0.70584 -0.68053 -0.67209 -0.66129 -0.63475 -0.58176 -0.55573 -0.54035 -0.53937 -0.51412 -0.48800 -0.48459 -0.44880 -0.43540 -0.42779 -0.41541 -0.40154 -0.39612 -0.38291 -0.38231 -0.37288 -0.36674 -0.36292 -0.35602 -0.34193 -0.32506 -0.32204 -0.31636 -0.31206 -0.29315 -0.29132 -0.28523 -0.27395 -0.26906 -0.26617 -0.25404 -0.25032 -0.22290 -0.22078 -0.18484 -0.03501 -0.01985 0.03813 0.05484 0.08142 0.08806 0.09887 0.10228 0.10276 0.10721 0.10778 0.11709 0.12193 0.12815 0.13054 0.14047 0.15751 0.16009 0.16486 0.16853 0.17613 0.17775 0.18939 0.18969 0.19008 0.19689 0.19723 0.20582 0.21195 0.21652 0.21771 0.22258 0.22959 0.23457 0.23900 0.26341 0.26856 0.28203 0.29161 0.29947 0.30283 0.30485 0.31018 0.31165 0.31502 0.32902 0.33373 0.33990 0.34163 0.35002 0.36034 0.36852 0.37606 0.37914 0.38814 0.39519 0.40664 0.41729 0.42424 0.43701 0.44067 0.44229 0.45072 0.45682 0.46601 0.47887 0.48563 0.50125 0.52022 0.52173 0.53729 0.54025 0.58381 0.59712 0.62227 0.62799 0.65294 0.65840 0.67279 0.70975 0.72237 0.73264 0.77159 0.79160 0.79777 0.80573 0.82295 0.86149 0.87087 0.88010 0.91057 0.91230 0.93789 0.95228 0.96229 0.96427 0.98314 1.01165 1.02471 1.03333 1.05141 1.06380 1.06738 1.08782 1.09903 1.11618 1.11840 1.14132 1.15343 1.17458 1.17645 1.20288 1.21551 1.22309 1.25154 1.26323 1.29535 1.36925 1.39768 1.44040 1.45505 1.50624 1.63371 1.80862 22.32331 22.47178 22.50076 22.55652 22.58350 22.59261 22.60366 22.62409 22.66720 22.67656 22.68734 22.71635 22.73641 22.79484 41.47283 41.56982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13233 0.85934 0.94491 0.90884 1.00415 1.16858 1.25732 0.21527 0.33669 0.42419 1.13238 0.85948 0.94983 0.90391 1.28758 1.12813 1.01630 0.51214 0.39536 0.23647 1.17431 0.81401 0.71903 0.63886 0.86081 0.89317 0.87049 0.01349 0.15135 0.07233 1.17432 0.81420 0.72334 0.63495 0.86406 0.87725 0.90870 0.07552 0.15207 0.21734 1.17432 0.81420 0.72330 0.63506 0.86740 0.91761 0.86503 0.08365 0.23316 0.12780 1.17430 0.81424 0.72271 0.62710 0.86302 0.91551 0.87371 0.08877 0.20200 0.11549 1.17430 0.81424 0.72268 0.62719 0.86039 0.88443 0.90747 0.08052 0.14753 0.17863 1.17431 0.81428 0.72355 0.62270 0.90358 0.88430 0.86300 0.16242 0.14849 0.08636 1.17439 0.81393 0.75227 0.42015 0.90553 0.87354 0.80580 -0.14980 -0.21433 0.06258 1.17440 0.81402 0.75187 0.56067 0.91901 0.88748 0.80257 0.11942 0.19591 0.23399 1.17437 0.81396 0.74794 0.56613 0.91613 0.89054 0.80788 0.09763 0.16701 0.22580 1.17434 0.81409 0.74820 0.55335 0.92567 0.88376 0.81866 0.07322 0.15690 0.22213 1.17431 0.81409 0.74352 0.54463 0.91996 0.88760 0.83116 0.04128 0.17437 0.25001 1.17446 0.81403 0.77515 0.31357 0.75641 0.92421 0.85102 -0.03668 -0.02920 0.12822 1.17441 0.81417 0.74769 0.60727 0.86371 0.82178 0.90660 0.04826 0.12803 0.16439 1.17439 0.81421 0.74118 0.62250 0.86905 0.80551 0.91542 0.10505 0.09184 0.19503 0.51663 0.28510 0.51485 0.26952 0.51443 0.29234 0.51448 0.29281 0.51483 0.26966 0.51343 0.29484 0.51490 0.28595 0.51491 0.28599 0.51345 0.29468 0.51335 0.29960 0.51528 0.28564 0.51664 0.24930 0.51706 0.25748 0.51181 0.23754 0.51733 0.24564 0.51133 0.28216 0.51236 0.28808 0.51249 0.30678 0.51150 0.25276 0.49058 0.17722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.251599 -0.421581 -0.207855 -0.441720 -0.441536 -0.396860 -0.397389 -0.383007 0.555952 -0.459343 -0.407386 -0.370319 -0.380941 0.328811 -0.276310 -0.334174 0.198266 0.215631 0.193226 0.192708 0.215505 0.191725 0.199151 0.199093 0.191875 0.187058 0.199078 0.234061 0.225461 0.250653 0.237032 0.206505 0.199566 0.180725 0.235742 0.332196 0.00000 5.62478850e-01 1.02178292e+00 -6.04732967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4297 2.5971 -1.5371 3.3394 -103.3215 -93.2572 -94.4686 -14.6364 7.1287 -3.3123 -6.3057 3.7586 2.5472 -14.6364 7.1287 -3.3123 74.8740 -18.8698 -22.5649 -11.2959 68.9064 -34.4706 -30.3561 -10.3082 -2.1885 -1.0643 -8537.8949 -501.8413 -483.8981 -416.8351 143.8372 12.0795 -7.5839 45.8336 13.1600 -1348.9774 -1228.8268 -157.8941 5.2473 4.7433 19.9264 0 -694.9968494 2.6E-9 2.601E-5 -4.6881456,2.7943908,1.8937547,-10.8818335,5.3000494,-2.462634 C01 [X(C14H20O2)] 0.5624788 1.0217829 -0.604733 @ -0.000007237 0.000045005 -0.000033136 -0.000000007 0.000002137 0.000059990 -0.000031734 0.000011473 0.000025230 0.000010685 -0.000000261 -0.000000358 0.000025034 -0.000011387 -0.000026223 -0.000005865 0.000005550 0.000007751 -0.000006848 -0.000003852 0.000001274 0.000007961 -0.000007525 0.000003738 0.000063033 -0.000065010 0.000015578 -0.000019303 0.000048638 -0.000017352 -0.000111586 0.000027059 -0.000004745 -0.000019731 -0.000012873 -0.000003956 0.000124224 0.000042370 -0.000042657 -0.000021829 -0.000036850 0.000023962 0.000024589 -0.000080699 0.000021914 0.000009141 -0.000024397 -0.000019961 -0.000003397 -0.000001896 0.000012273 -0.000004888 0.000002750 0.000001142 -0.000000911 0.000002204 -0.000009465 -0.000005379 0.000004559 0.000004510 -0.000002157 -0.000004154 0.000005389 -0.000001907 -0.000004604 0.000003345 -0.000002476 0.000001577 0.000006436 -0.000001045 -0.000010168 -0.000000179 -0.000001352 -0.000006124 0.000012255 -0.000000837 0.000000249 -0.000002228 0.000005531 -0.000001778 0.000000050 0.000003082 -0.000004060 0.000012646 0.000017830 0.000004096 0.000000108 -0.000005753 0.000005576 0.000006564 -0.000030157 -0.000005117 0.000011056 -0.000007486 0.000027791 -0.000005316 0.000002924 0.000010366 -0.000019639 0.000014672 0.000030988 -0.000018071 -0.000026240 -0.000012449 -0.000017058 0.000009423 0.000020813 -0.000014867 200.14859999999993 AuxInfo=1/0/N:8,6,7,4,5,10,11,12,13,16,15,3,9,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:36OOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s1s12s13;s1;s2s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000160168 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:8,6,7,4,5,10,11,12,13,16,15,3,9,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:36OOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s1s12s13;s1;s2s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29337.inp" -scrdir="/scratch/" chk=000160168-Freq.chk nprocshared=12 mem=21GB #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 000160168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000204 0.000064 0.095227 0.028808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.337793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.7109426041 200 464 200 60 60 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 0 200.14859999999993 AuxInfo=1/0/N:8,6,7,4,5,10,11,12,13,16,15,3,9,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:36OOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s1s12s13;s1;s2s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995334 0.000000 5.787362 8.583767 0.000000 6.552145 9.454725 1.557038 0.000000 6.557540 9.106955 1.557083 2.549874 0.000000 8.061764 10.946626 2.568976 1.547139 2.982181 0.000000 8.066294 10.647691 2.569612 2.983695 1.547116 2.550840 0.000000 8.626685 11.355794 3.010163 2.557864 2.556652 1.547326 1.547220 0.000000 4.261211 7.077412 1.526819 2.561458 2.562531 3.931846 3.932925 4.438701 0.000000 3.688341 6.477711 2.564818 3.644530 3.651413 4.934465 4.939608 5.572981 1.420839 0.000000 3.767855 6.461515 2.570077 3.180325 3.176074 4.625744 4.623390 4.991045 1.416830 2.425975 0.000000 2.385786 5.142711 3.867763 4.832179 4.838755 6.226493 6.231630 6.866576 2.470169 1.407749 2.815123 0.000000 2.503702 5.116956 3.877193 4.494488 4.493262 5.988057 5.987565 6.404465 2.473462 2.818951 1.413646 2.450825 0.000000 1.407677 4.299119 4.383642 5.180727 5.184220 6.676380 6.679293 7.223919 2.856847 2.442115 2.444258 1.415493 1.417156 0.000000 1.464610 2.519549 6.668026 7.301696 7.289823 8.827345 8.817785 9.302910 5.167483 4.897932 4.312089 3.726986 2.899644 2.457390 0.000000 2.425644 1.463764 8.089006 8.752527 8.736567 10.284067 10.270664 10.796287 6.569234 6.110702 5.812247 4.802270 4.406571 3.744789 1.529183 0.000000 6.191916 8.981311 1.111521 2.162409 2.162511 2.779466 2.779744 3.343136 2.145096 2.600389 3.454517 4.007078 4.618548 4.835484 7.242290 8.579316 0.000000 6.365446 9.342045 2.191631 1.107178 3.510973 2.194985 3.990829 3.520081 2.778363 3.551850 3.450535 4.640619 4.567686 5.068289 7.182856 8.564638 2.501979 0.000000 6.453364 9.277825 2.187436 1.109813 2.824032 2.181627 3.392937 2.836901 2.806822 4.083174 2.894661 5.081154 4.181744 5.123013 6.992676 8.485042 3.082437 1.777913 0.000000 6.461226 8.911901 2.188306 2.824147 1.109791 3.390427 2.180543 2.834099 2.809632 4.091347 2.891829 5.089672 4.182477 5.128834 6.981958 8.470127 3.083096 3.831164 2.644767 0.000000 6.373893 8.731150 2.191620 3.510972 1.107229 3.989866 2.194840 3.519137 2.779380 3.563397 3.442796 4.651580 4.564484 5.073382 7.161065 8.535625 2.502541 4.353560 3.830436 1.777860 0.000000 8.371856 11.278265 2.843163 2.179962 3.395194 1.110180 2.830672 2.179473 4.240108 4.978727 5.193150 6.334164 6.511389 6.999204 9.282151 10.685864 2.596981 2.507444 3.093864 4.073453 4.226202 0.000000 8.687832 11.601550 3.527472 2.188761 3.987571 1.107559 3.513761 2.193122 4.742745 5.759610 5.272556 6.979089 6.584229 7.338157 9.373813 10.830204 3.791714 2.531057 2.503693 4.217052 5.037745 1.779583 0.000000 8.694319 11.115157 3.527886 3.989137 2.188656 3.514014 1.107544 2.193421 4.743731 5.766582 5.268431 6.986296 6.582814 7.342018 9.357712 10.807716 3.791773 5.038838 4.219845 2.502339 2.530340 3.841394 4.359638 0.000000 8.376270 10.975861 2.843674 3.396238 2.180334 2.830732 1.110150 2.179468 4.241039 4.983919 5.190856 6.339300 6.510798 7.001972 9.272548 10.672289 2.597208 4.226433 4.075302 3.093374 2.508342 2.658108 3.841175 1.779673 0.000000 8.634769 11.289249 3.425910 2.839577 2.837710 2.181041 2.180433 1.110137 4.650246 5.938018 4.884124 7.120330 6.265136 7.262264 9.144924 10.665468 4.038705 3.847795 2.667688 2.663784 3.845674 3.092838 2.503901 2.503307 3.092436 0.000000 9.706828 12.440066 4.012840 3.518267 3.517576 2.192384 2.192605 1.107457 5.487941 6.549715 6.095198 7.880216 7.508827 8.301191 10.406244 11.896013 4.160175 4.362412 3.847122 3.844646 4.362213 2.500237 2.537011 2.538060 2.500567 1.780437 0.000000 4.550211 7.231768 2.763180 3.867478 3.876249 4.925821 4.932587 5.620422 2.178121 1.097030 3.423155 2.164944 3.915948 3.431415 5.856452 6.966392 2.331213 3.709849 4.552692 4.561920 3.725322 4.724723 5.798190 5.807528 4.731961 6.174129 6.486630 0.000000 4.659597 7.199042 2.781558 3.057771 3.048026 4.367193 4.361195 4.549418 2.179299 3.426676 1.096906 3.911914 2.163704 3.430189 4.957815 6.486242 3.839857 3.541478 2.438494 2.427489 3.526049 5.130085 4.909109 4.899443 5.124672 4.221281 5.649841 4.339176 0.000000 2.561536 4.956022 4.753458 5.735731 5.742980 7.069955 7.075734 7.762531 3.467644 2.189686 3.909343 1.094377 3.433536 2.164516 4.022561 4.792337 4.699271 5.448268 6.079932 6.089017 5.460686 7.052126 7.829845 7.838142 7.058037 8.097139 8.734989 2.514999 5.006031 0.000000 2.797912 4.958475 4.740062 5.195180 5.193236 6.660494 6.659499 6.991929 3.453831 3.913167 2.170505 3.451358 1.094424 2.194623 2.601987 4.116459 5.581401 5.309831 4.679248 4.678993 5.305354 7.299586 7.162879 7.160643 7.298524 6.692458 8.097827 5.010194 2.472966 4.346840 0.000000 2.121077 3.454054 6.655257 7.055375 7.361307 8.590642 8.844047 9.146784 5.211091 5.122535 4.226325 4.090970 2.870769 2.770043 1.111735 2.167309 7.311479 6.872008 6.641122 6.979069 7.398487 9.116576 9.018349 9.427012 9.365546 8.916625 10.249509 6.123828 4.737918 4.518532 2.373989 0.000000 2.122094 2.772184 6.595702 7.317189 6.983373 8.795317 8.519850 9.087768 5.154461 5.070739 4.173129 4.049610 2.826620 2.734586 1.113140 2.190076 7.250257 7.366126 6.938355 6.573993 6.789127 9.314639 9.387359 8.941907 9.043774 8.861086 10.189675 6.071428 4.686444 4.485003 2.345165 1.802309 0.000000 3.373568 2.133036 8.808423 9.371391 9.400304 10.904020 10.929139 11.383981 7.313214 7.003323 6.402560 5.754763 4.992477 4.578831 2.151023 1.113000 9.387426 9.204952 8.990977 9.024332 9.253947 11.386996 11.387188 11.427542 11.411932 11.157567 12.490583 7.915060 6.938073 5.838371 4.477462 2.406624 2.569120 0.000000 2.598863 2.043448 8.304746 8.901971 9.118665 10.440351 10.625899 11.093210 6.785774 6.179954 6.170374 4.825828 4.807957 3.959151 2.164946 1.102068 8.705827 8.581017 8.712061 8.943643 8.960027 10.769964 10.951163 11.251327 10.957298 11.030660 12.180777 6.947297 6.924697 4.650349 4.665963 2.556053 3.094538 1.800060 0.000000 3.256846 0.990818 8.476754 9.411558 8.834655 10.870701 10.375222 11.147118 7.009528 6.533394 6.321961 5.291113 5.020152 4.379405 2.663615 2.023334 8.929330 9.415037 9.189673 8.577270 8.405421 11.248137 11.560291 10.753268 10.749330 11.035328 12.227460 7.327681 6.981730 5.234555 4.787737 3.654825 2.495670 2.479756 2.877612 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:8,6,7,4,5,10,11,12,13,16,15,3,9,14,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:36OOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s1s12s13;s1;s2s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8590650 0.1663282 0.1654602 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= 9316 NPrTT= 46756 LenC2= 8066 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.679867716636 -694.753938667301 -0.074070950665 -694.974667942611 -0.220729275309 -694.985300441452 -0.010632498841 -694.995367143587 -0.010066702136 -694.996779698993 -0.001412555406 -694.996844876925 -0.000065177932 -694.996851764701 -0.000006887775 -694.996834755654 0.000017009046 -694.996834677233 0.000000078421 -694.996835027715 -0.000000350481 -694.996835084809 -0.000000057094 -694.996835093878 -0.000000009069 -694.996835094102 -0.000000000224 -694.996835094167 -0.000000000065 -694.996835094172 -0.000000000005 -694.996835094 16 6.913966854097e+02 -3.717809438177e+03 1.281704975069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217808. IVT= 142558 IEndB= 142558 NGot= 2818572288 MDV= 2616414681 LenX= 2616414681 LenY= 2616374240 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= 20100 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085799. 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= 20100 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= 8.40D-15 1.00D-09 XBig12= 2.96D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.06D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 3.22D-01 4.54D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.17D-04 1.03D-03. 55 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 9.91D-09 1.79D-05. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.08D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 5.85D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.003 1.601 139.034 3.274 0.272 112.401 326.987 -0.341 283.044 6.456 0.560 175.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1669.300S Fri Sep 1 14:48:00 2017 -18.78784 -18.75994 -9.96204 -9.95900 -9.95250 -9.90407 -9.90175 -9.90143 -9.89992 -9.89860 -9.89756 -9.88602 -9.88599 -9.88567 -9.88552 -9.88546 -0.96689 -0.92680 -0.77589 -0.74590 -0.70584 -0.68053 -0.67209 -0.66129 -0.63475 -0.58176 -0.55573 -0.54035 -0.53937 -0.51412 -0.48799 -0.48459 -0.44880 -0.43540 -0.42779 -0.41541 -0.40154 -0.39612 -0.38291 -0.38231 -0.37288 -0.36674 -0.36292 -0.35602 -0.34193 -0.32506 -0.32204 -0.31636 -0.31206 -0.29315 -0.29132 -0.28523 -0.27395 -0.26906 -0.26617 -0.25405 -0.25032 -0.22290 -0.22079 -0.18484 -0.03500 -0.01985 0.03813 0.05484 0.08142 0.08807 0.09887 0.10229 0.10276 0.10721 0.10779 0.11709 0.12193 0.12815 0.13054 0.14049 0.15751 0.16008 0.16487 0.16854 0.17612 0.17775 0.18939 0.18969 0.19008 0.19689 0.19723 0.20583 0.21196 0.21652 0.21771 0.22259 0.22958 0.23457 0.23899 0.26342 0.26855 0.28205 0.29161 0.29949 0.30284 0.30486 0.31019 0.31165 0.31503 0.32902 0.33372 0.33991 0.34165 0.35004 0.36034 0.36852 0.37606 0.37916 0.38814 0.39515 0.40663 0.41731 0.42423 0.43700 0.44067 0.44231 0.45071 0.45682 0.46602 0.47887 0.48563 0.50125 0.52023 0.52173 0.53729 0.54024 0.58382 0.59714 0.62225 0.62799 0.65294 0.65837 0.67280 0.70978 0.72240 0.73261 0.77159 0.79162 0.79777 0.80574 0.82294 0.86150 0.87088 0.88010 0.91059 0.91229 0.93788 0.95228 0.96229 0.96427 0.98315 1.01166 1.02472 1.03334 1.05133 1.06380 1.06738 1.08782 1.09902 1.11619 1.11840 1.14133 1.15347 1.17458 1.17646 1.20288 1.21552 1.22309 1.25156 1.26322 1.29536 1.36926 1.39767 1.44040 1.45506 1.50623 1.63371 1.80863 22.32331 22.47177 22.50076 22.55652 22.58350 22.59260 22.60366 22.62409 22.66721 22.67656 22.68734 22.71635 22.73641 22.79484 41.47283 41.56982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.251599 -0.421579 -0.207798 -0.441501 -0.441634 -0.397094 -0.397200 -0.382924 0.555866 -0.459287 -0.407404 -0.370317 -0.380950 0.328918 -0.276301 -0.334224 0.198223 0.215616 0.193170 0.192707 0.215499 0.191745 0.199167 0.199066 0.191814 0.187021 0.199079 0.234027 0.225500 0.250637 0.237001 0.206512 0.199563 0.180740 0.235747 0.332196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.251599 -0.089384 -0.009576 -0.032715 -0.033429 -0.006182 -0.006320 0.003175 0.555866 -0.225261 -0.181903 -0.119680 -0.143949 0.328918 0.129774 0.082264 0.00000 5.56482707e-01 -1.19008190e+00 7.78171273e-03 2.24003193e+02 1.60135510e+00 1.39033933e+02 3.27406813e+00 2.72234738e-01 1.12401110e+02 -13.0495 -6.2139 -0.0008 -0.0008 0.0002 5.4063 19.3060 33.6733 57.9258 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 19.1716 33.6250 57.8886 73.0575 79.2458 126.6925 140.4708 193.3128 203.0095 222.7070 234.9452 256.8606 311.1894 341.7811 390.3089 408.7514 411.6477 430.3344 454.3357 478.2583 494.8891 537.7484 597.3816 631.4611 733.3652 741.9645 778.5814 781.8086 807.7906 826.4114 833.3453 859.0731 863.6449 888.9651 891.1016 900.2566 914.8842 937.5803 962.3091 988.4133 1004.8030 1017.0336 1036.5318 1048.2109 1050.8561 1069.5734 1082.8468 1103.9811 1111.0685 1138.1075 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