Gaussian 09 GINC-KIMIK2021 CBGUSER 000041076 EM64L-G09RevD.01 9-May-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 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,7,3,4,5,6,2,8,1/E:(6,7)(8,9)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14947.inp" -scrdir="/scratch/" chk=000041076.chk nprocshared=4 mem=7GB #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 000041076 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 8 29 3 4 7 13 5 14 15 6 16 17 8 18 19 8 20 21 9 22 23 24 10 25 26 11 27 28 12 30 31 32 33 34 1.4233 0.9724 1.5351 1.535 1.5276 1.0989 1.5259 1.0973 1.094 1.5257 1.0965 1.0975 1.5265 1.098 1.0968 1.5272 1.0967 1.0979 1.526 1.0972 1.0972 1.0965 1.5296 1.0941 1.0966 1.5285 1.0968 1.097 1.5203 1.0963 1.0963 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 7 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 8 8 18 4 4 4 8 8 20 2 2 2 9 9 22 1 1 1 5 5 6 7 7 7 10 10 25 9 9 9 11 11 27 10 10 10 12 12 30 11 11 11 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 4 7 13 7 13 13 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 24 6 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 30 31 30 31 31 32 33 34 33 34 34 107.5275 110.9314 110.6664 108.219 110.6684 107.7615 108.4826 111.6087 110.1304 111.4195 109.3516 106.9763 107.2017 111.6272 109.9732 109.8964 109.2105 109.179 106.8304 111.683 109.887 110.0525 109.7269 109.6909 105.6222 111.6727 109.9505 109.9139 109.7738 109.715 105.6383 111.2447 110.2316 109.4186 109.8282 109.1961 106.8126 108.6209 109.6596 107.7618 111.3548 109.4438 109.9192 111.0721 111.0107 110.0262 107.4263 109.6766 107.5288 111.3377 109.6584 109.5534 109.5937 109.4728 107.1297 111.4977 109.93 109.8441 109.0269 109.2307 107.2083 110.9911 110.2625 111.0079 108.0821 108.316 108.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 29 29 29 4 4 4 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 7 7 7 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 24 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 9 22 23 9 22 23 9 22 23 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 1 6 24 1 6 24 1 6 24 1 5 24 1 5 24 1 5 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 30 31 12 30 31 12 30 31 32 33 34 32 33 34 32 33 34 179.7766 -58.3248 61.3009 54.5333 -67.1211 174.0537 177.7742 56.1199 -62.7053 -63.4844 174.8612 56.036 -54.531 -175.9106 66.7562 -177.7708 60.8495 -56.4836 63.7643 -57.6154 -174.9485 61.5515 -60.5316 -177.711 -175.0555 62.8614 -54.318 -57.0299 -179.113 63.7076 -54.9133 67.0992 -176.9952 67.1904 -170.7971 -54.8915 -177.0281 -55.0156 60.89 54.8812 176.9904 -67.128 176.7021 -61.1886 54.693 -66.8216 55.2877 171.1693 175.571 54.7121 -67.0207 53.4665 -67.3925 170.8747 -62.1394 177.0017 55.2688 -174.9419 -54.6937 66.7627 62.8472 -176.9045 -55.4482 -52.8184 67.4298 -171.1138 178.6917 -61.8502 57.0569 -58.9916 60.4664 179.3735 57.8235 177.2815 -63.8114 178.6275 -59.9153 57.3933 57.0493 178.5064 -64.185 -59.5336 61.9236 179.2322 -178.6277 -57.5956 60.1414 59.8775 -179.0904 -61.3534 -57.3464 63.6857 -178.5773 -60.1773 -179.9141 60.3472 178.2651 58.5283 -61.2104 61.41 -58.3267 -178.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6189 LenP2D= 20622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.34D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00385 0.00393 0.00411 0.00495 0.00537 0.00542 0.00589 0.00682 0.01905 0.02043 0.03484 0.03512 0.03546 0.03631 0.03685 0.03800 0.03950 0.04493 0.04654 0.04703 0.04827 0.04832 0.04861 0.04871 0.04952 0.04984 0.05543 0.05548 0.05622 0.05722 0.06122 0.06398 0.07637 0.08012 0.08165 0.08259 0.08390 0.08446 0.08461 0.08492 0.08735 0.08837 0.09362 0.12164 0.12282 0.12289 0.12334 0.12486 0.13553 0.15657 0.15973 0.16000 0.16034 0.16236 0.16783 0.18473 0.20335 0.21892 0.22096 0.22762 0.23575 0.27617 0.28298 0.28510 0.29061 0.29478 0.29550 0.29651 0.30066 0.30331 0.30958 0.32267 0.33370 0.33829 0.33928 0.33951 0.33976 0.33995 0.34019 0.34028 0.34042 0.34056 0.34066 0.34073 0.34092 0.34101 0.34152 0.34224 0.34280 0.34300 0.34354 0.34500 0.35217 0.41250 0.53185 RFO step: Lambda=-6.47691393D-08. 1 2 3 0.00065096 0.00000161 0.00000000 0.00000154 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79164 1.87333 2.93323 2.93211 2.92904 2.10394 2.92430 2.10015 2.09022 2.92488 2.09328 2.09986 2.90001 2.09396 2.08954 2.91465 2.09763 2.09481 2.92221 2.09985 2.09903 2.10770 2.92036 2.09512 2.09888 2.92143 2.09838 2.09845 2.91771 2.09634 2.09641 2.09106 2.08939 2.09103 1.89696 1.91648 1.96389 1.88029 1.93540 1.88031 1.88445 1.96017 1.89520 1.92637 1.91431 1.90470 1.86041 1.95566 1.91893 1.89927 1.91583 1.91151 1.86009 1.94069 1.92275 1.93503 1.88540 1.90844 1.86949 1.93471 1.92264 1.92084 1.92312 1.88931 1.87190 2.00227 1.90279 1.89696 1.90775 1.89457 1.85374 1.85913 1.95313 1.91345 1.93766 1.90463 1.89529 1.97396 1.91961 1.90538 1.89939 1.90599 1.85575 1.97658 1.90898 1.90854 1.90618 1.90611 1.85339 1.97310 1.90454 1.90451 1.91200 1.91209 1.85376 1.93684 1.94697 1.93705 1.88135 1.87769 1.88115 -3.09463 -0.97403 1.12997 0.94508 -1.17499 3.07479 3.10984 0.98976 -1.04364 -1.09816 3.06496 1.03155 -0.95359 -3.08915 1.16283 -3.13484 1.01279 -1.01842 1.08964 -1.04592 -3.07712 1.12250 -1.02316 -3.03663 -3.00644 1.13108 -0.88238 -0.95026 -3.09592 1.17380 -0.96861 1.12113 -3.09572 1.14050 -3.05295 -0.98661 -3.11059 -1.02086 1.04548 0.98314 3.11630 -1.10640 3.12047 -1.02956 1.03093 -1.12622 1.00694 3.06743 3.10623 0.97581 -1.11257 0.99442 -1.13600 3.05881 -1.03446 3.11831 1.02994 -3.05812 -0.98341 1.11053 1.09219 -3.11629 -1.02235 -0.94981 1.12489 -3.06435 3.05383 -1.10180 0.92808 -1.08637 1.04119 3.07107 0.92846 3.05602 -1.19728 3.13525 -1.01756 1.00529 0.99640 3.12677 -1.13357 -1.02253 1.10785 3.13069 3.13811 -1.01282 1.00575 1.00617 3.13843 -1.12619 -1.01375 1.11851 3.13708 -1.04224 -3.14042 1.04470 3.11287 1.01469 -1.08337 1.08586 -1.01231 -3.11038 -0.00009 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00009 0.00004 -0.00001 0.00010 -0.00004 0.00002 0.00008 0.00002 -0.00004 -0.00004 -0.00001 0.00008 -0.00018 0.00010 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00002 0.00007 0.00009 -0.00008 -0.00002 0.00007 -0.00005 -0.00001 -0.00002 -0.00006 -0.00005 0.00004 -0.00001 0.00010 0.00003 0.00003 0.00007 -0.00018 0.00002 0.00004 0.00012 0.00002 -0.00009 0.00007 0.00000 -0.00012 0.00013 -0.00007 0.00003 -0.00008 0.00002 -0.00003 -0.00020 0.00010 0.00005 0.00003 -0.00006 0.00010 0.00015 0.00001 -0.00013 0.00008 -0.00009 -0.00003 0.00002 0.00001 -0.00009 -0.00008 0.00001 0.00014 -0.00021 0.00008 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0.00022 0.00015 0.00012 0.00029 0.00023 0.00020 -0.00034 -0.00027 -0.00014 -0.00039 -0.00032 -0.00019 -0.00039 -0.00032 -0.00019 -0.00028 -0.00038 -0.00022 -0.00013 -0.00023 -0.00007 -0.00021 -0.00031 -0.00015 -0.00008 -0.00010 -0.00007 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00031 0.00037 0.00025 0.00040 0.00046 0.00034 0.00019 0.00025 0.00013 -0.00006 -0.00024 -0.00013 -0.00002 -0.00020 -0.00009 -0.00016 -0.00034 -0.00023 0.00038 0.00046 0.00043 0.00024 0.00033 0.00029 0.00027 0.00035 0.00031 0.00018 0.00022 0.00013 0.00014 0.00018 0.00009 0.00018 0.00022 0.00014 -0.00005 -0.00001 -0.00007 -0.00004 0.00001 -0.00006 -0.00002 0.00002 -0.00004 0.00006 0.00004 -0.00002 0.00005 0.00003 -0.00002 0.00002 0.00001 -0.00005 -0.00021 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00008 0.00001 0.00003 -0.00006 0.00007 0.00006 0.00003 -0.00002 0.00001 0.00004 0.00006 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00014 0.00012 -0.00006 0.00003 -0.00007 0.00004 -0.00006 -0.00003 0.00008 -0.00007 0.00000 -0.00006 0.00008 0.00003 0.00005 0.00005 -0.00013 -0.00005 0.00006 -0.00005 0.00002 -0.00013 0.00007 0.00007 0.00002 0.00009 -0.00010 -0.00007 -0.00005 0.00008 0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00005 0.00009 0.00002 0.00007 -0.00015 0.00001 -0.00002 0.00006 -0.00006 0.00002 -0.00002 0.00001 -0.00002 0.00007 -0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00007 0.00001 -0.00002 -0.00006 0.00002 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00537 0.00544 0.00546 -0.00008 -0.00012 -0.00023 -0.00012 -0.00016 -0.00027 -0.00021 -0.00025 -0.00036 0.00028 0.00040 0.00027 0.00032 0.00044 0.00031 0.00041 0.00053 0.00040 -0.00031 -0.00021 -0.00029 -0.00025 -0.00015 -0.00023 -0.00027 -0.00018 -0.00025 -0.00008 -0.00001 -0.00005 0.00001 0.00008 0.00004 0.00007 0.00015 0.00011 -0.00029 -0.00036 -0.00040 -0.00030 -0.00037 -0.00042 -0.00034 -0.00040 -0.00045 0.00022 0.00012 0.00005 0.00018 0.00007 0.00000 0.00007 -0.00003 -0.00010 -0.00004 0.00004 0.00006 0.00006 0.00014 0.00016 -0.00002 0.00006 0.00009 0.00035 0.00035 0.00043 0.00023 0.00022 0.00031 0.00036 0.00035 0.00044 -0.00012 -0.00020 -0.00010 -0.00012 -0.00020 -0.00011 -0.00020 -0.00028 -0.00019 0.00003 0.00004 0.00007 0.00010 0.00012 0.00015 0.00001 0.00003 0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00014 -0.00013 -0.00014 2.79143 1.87335 2.93319 2.93208 2.92903 2.10397 2.92429 2.10015 2.09022 2.92484 2.09329 2.09984 2.89993 2.09397 2.08957 2.91459 2.09770 2.09487 2.92224 2.09983 2.09904 2.10774 2.92041 2.09511 2.09886 2.92149 2.09836 2.09842 2.91774 2.09632 2.09641 2.09105 2.08941 2.09104 1.89682 1.91660 1.96383 1.88032 1.93534 1.88035 1.88439 1.96015 1.89529 1.92630 1.91431 1.90464 1.86049 1.95569 1.91898 1.89932 1.91570 1.91146 1.86015 1.94065 1.92278 1.93490 1.88547 1.90851 1.86951 1.93480 1.92254 1.92077 1.92307 1.88939 1.87195 2.00220 1.90273 1.89696 1.90775 1.89462 1.85383 1.85915 1.95320 1.91330 1.93767 1.90461 1.89535 1.97390 1.91963 1.90536 1.89940 1.90597 1.85582 1.97651 1.90897 1.90856 1.90617 1.90612 1.85346 1.97311 1.90452 1.90445 1.91202 1.91209 1.85382 1.93682 1.94697 1.93704 1.88135 1.87770 1.88116 -3.08925 -0.96859 1.13544 0.94500 -1.17511 3.07456 3.10971 0.98960 -1.04391 -1.09837 3.06471 1.03119 -0.95330 -3.08875 1.16311 -3.13452 1.01323 -1.01811 1.09005 -1.04539 -3.07673 1.12219 -1.02337 -3.03691 -3.00669 1.13093 -0.88261 -0.95053 -3.09609 1.17355 -0.96869 1.12112 -3.09577 1.14051 -3.05287 -0.98657 -3.11052 -1.02071 1.04559 0.98285 3.11594 -1.10680 3.12016 -1.02993 1.03051 -1.12656 1.00654 3.06698 3.10645 0.97593 -1.11252 0.99459 -1.13593 3.05881 -1.03438 3.11828 1.02983 -3.05816 -0.98338 1.11059 1.09225 -3.11616 -1.02219 -0.94983 1.12495 -3.06427 3.05418 -1.10146 0.92851 -1.08615 1.04141 3.07137 0.92882 3.05637 -1.19685 3.13513 -1.01775 1.00518 0.99627 3.12657 -1.13368 -1.02273 1.10757 3.13050 3.13813 -1.01278 1.00583 1.00627 3.13854 -1.12604 -1.01374 1.11853 3.13714 -1.04231 -3.14047 1.04464 3.11280 1.01464 -1.08343 1.08572 -1.01244 -3.11052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000011 0.005251 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.244623e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 8 29 3 4 7 13 5 14 15 6 16 17 8 18 19 8 20 21 9 22 23 24 10 25 26 11 27 28 12 30 31 32 33 34 1.4773 0.9913 1.5522 1.5516 1.55 1.1134 1.5475 1.1114 1.1061 1.5478 1.1077 1.1112 1.5346 1.1081 1.1057 1.5424 1.11 1.1085 1.5464 1.1112 1.1108 1.1153 1.5454 1.1087 1.1107 1.546 1.1104 1.1104 1.544 1.1093 1.1094 1.1065 1.1057 1.1065 -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 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 8 3 3 3 4 4 7 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 8 8 18 4 4 4 8 8 20 2 2 2 9 9 22 1 1 1 5 5 6 7 7 7 10 10 25 9 9 9 11 11 27 10 10 10 12 12 30 11 11 11 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 4 7 13 7 13 13 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 24 6 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 30 31 30 31 31 32 33 34 33 34 34 108.6879 109.8064 112.5227 107.7329 110.8905 107.7339 107.9712 112.3096 108.5872 110.3731 109.6818 109.131 106.5934 112.0512 109.9468 108.8204 109.7689 109.5214 106.5751 111.1936 110.1655 110.869 108.0256 109.3453 107.1139 110.8506 110.1591 110.0559 110.1869 108.2498 107.2521 114.7215 109.0217 108.6877 109.306 108.5509 106.2115 106.5202 111.9063 109.6327 111.0196 109.1271 108.592 113.0993 109.9853 109.1702 108.827 109.2051 106.3269 113.2498 109.3767 109.3515 109.216 109.212 106.1914 113.0503 109.1221 109.1203 109.5497 109.5548 106.2128 110.9727 111.553 110.9846 107.7932 107.5836 107.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 4 4 4 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 7 7 7 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 30 30 30 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 24 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 9 22 23 9 22 23 9 22 23 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 1 6 24 1 6 24 1 6 24 1 5 24 1 5 24 1 5 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 30 31 12 30 31 12 30 31 32 33 34 32 33 34 32 33 -177.309 -55.8078 64.7428 54.1493 -67.3219 176.1726 178.1805 56.7093 -59.7962 -62.9197 175.6091 59.1036 -54.6366 -176.9952 66.6255 -179.613 58.0283 -58.351 62.4318 -59.9268 -176.3061 64.3144 -58.6227 -173.9859 -172.2566 64.8063 -50.5569 -54.4459 -177.383 67.2538 -55.4971 64.236 -177.3716 65.3459 -174.9211 -56.5286 -178.2239 -58.4908 59.9016 56.3297 178.5509 -63.3919 178.7896 -58.9893 59.0679 -64.5277 57.6935 175.7507 177.9736 55.9097 -63.7454 56.9759 -65.088 175.257 -59.2701 178.666 59.011 -175.2172 -56.3454 63.6286 62.5778 -178.5504 -58.5764 -54.4202 64.4515 -175.5745 174.9713 -63.1286 53.175 -62.2445 59.6556 175.9591 53.1971 175.0972 -68.5992 179.6367 -58.3018 57.5986 57.0892 179.1508 -64.9488 -58.5866 63.4749 179.3753 179.8003 -58.0302 57.6255 57.6491 179.8186 -64.5257 -58.0838 64.0857 179.7414 -59.7161 -179.9325 59.8571 178.3541 58.1376 -62.0727 62.2152 -58.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 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1.106540 6.774300 7.563989 7.009789 7.595604 7.920398 8.994473 9.500561 9.937486 9.264506 5.544670 5.147269 9.847645 4.802624 4.469847 2.615816 3.168284 11.609430 3.108316 2.548681 0.000000 11.499133 7.382492 7.775163 8.636189 9.202770 9.935994 6.097068 10.210906 4.780171 3.540788 2.204682 1.105655 7.423278 7.891967 7.130312 8.652652 8.787373 9.293403 9.645390 10.812704 10.025637 6.293359 6.219610 10.376327 4.924007 4.940205 3.819160 3.822123 12.191508 2.530637 2.529878 1.787354 0.000000 10.918184 6.754342 7.170737 7.841440 8.690912 9.249504 5.315796 9.534446 4.285934 2.845136 2.198170 1.106528 7.043387 7.073210 6.703448 7.873061 7.791835 8.975383 9.143151 10.031834 9.519037 5.235768 5.430204 9.533495 4.466441 4.817315 3.164742 2.620849 11.533966 2.547821 3.108467 1.785670 1.787216 0.000000 3.0860700 0.2648877 0.2508217 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6137 LenP2D= 20368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.54D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.516247444461 -506.625393194671 -0.109145750209 -506.884918350456 -0.259525155785 -506.886331817089 -0.001413466633 -506.889408681150 -0.003076864061 -506.889463461321 -0.000054780171 -506.889469707157 -0.000006245836 -506.889360769778 0.000108937380 -506.889360966925 -0.000000197148 -506.889360971997 -0.000000005071 -506.889360998062 -0.000000026066 -506.889360998395 -0.000000000332 -506.889360998452 -0.000000000057 -506.889360998449 0.000000000003 -506.889360998 14 5.049166261673e+02 -2.646680813792e+03 9.008284562901e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50080355e-01 -6.11093398e-01 -3.06264253e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019162878 0.023198567 0.014583152 0.000463513 -0.003530628 -0.008840275 -0.006446483 0.002034806 0.004080870 -0.001376412 0.000083706 0.001731095 -0.005904379 0.003881465 -0.001606559 0.002197188 -0.004598456 -0.001359666 -0.001899564 0.005298597 0.007600578 0.015788686 -0.003432136 0.002547379 0.008435029 -0.008800424 -0.007886420 -0.001209472 0.007686463 0.007031627 0.002078738 -0.004807196 -0.003000492 0.006278754 0.003057379 0.001433433 0.000262409 0.001189695 0.008412016 0.002402005 -0.001917380 -0.008099706 0.006603778 0.003190166 0.001058916 0.003015388 -0.006509648 0.002280708 0.002111163 -0.000846596 -0.008239580 -0.002164715 -0.002246357 0.007009324 -0.003176351 0.005148961 -0.003604479 -0.006506026 -0.006122994 -0.003754960 -0.000318778 0.004414957 0.006624176 -0.000623493 -0.000315712 -0.007865819 0.002217248 -0.007425488 0.002426825 0.006556669 -0.003202144 -0.012963755 -0.002809199 0.007037562 -0.001927357 -0.000832186 0.001240448 0.007844079 0.002180394 -0.007551099 0.002224534 0.000297674 -0.001388653 -0.007763275 -0.014565093 -0.009183387 -0.001605289 -0.003330819 0.007198511 -0.001873203 -0.001715048 0.001560070 0.007762560 0.002464082 -0.006632482 0.001954610 0.007568927 0.003412805 0.001015373 0.001119251 -0.001123379 -0.007230420 0.023198567 0.006209226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -506.899521402492 -506.899531224290 -0.000009821799 -506.899531278489 -0.000000054198 -506.899531286702 -0.000000008213 -506.899531290937 -0.000000004235 -506.899531290974 -0.000000000037 -506.899531290974 0.000000000000 -506.899531290985 -0.000000000011 -506.899531291 8 5.040932465448e+02 -2.619586679483e+03 8.877839625254e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 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 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 -18.747695 -9.939357 -9.893919 -9.889650 -9.889275 -9.885808 -9.885668 -9.884308 -9.883751 -9.883596 -9.881965 -9.877498 -0.914010 -0.751482 -0.717492 -0.685737 -0.665782 -0.646716 -0.593684 -0.552661 -0.536949 -0.510518 -0.506865 -0.491689 -0.445177 -0.422349 -0.411503 -0.391437 -0.383490 -0.373574 -0.369973 -0.365005 -0.346361 -0.333038 -0.329116 -0.327797 -0.308687 -0.303217 -0.295947 -0.290694 -0.283236 -0.280184 -0.271234 -0.269976 -0.267227 -0.253009 -0.246874 -0.207698 0.048093 0.082883 0.088664 0.093879 0.099676 0.108243 0.110300 0.125303 0.131137 0.133774 0.139389 0.149248 0.152991 0.157952 0.161972 0.164449 0.172082 0.180150 0.181818 0.184091 0.187019 0.192939 0.196208 0.204941 0.211755 0.216081 0.220691 0.223780 0.227258 0.237721 0.249504 0.256924 0.266164 0.272701 0.277438 0.287864 0.302972 0.309523 0.312958 0.325104 0.326932 0.328405 0.341367 0.359678 0.367670 0.371748 0.379331 0.384431 0.402285 0.412961 0.420528 0.440339 0.451840 0.469403 0.481444 0.488070 0.500445 0.503047 0.521723 0.530650 0.537633 0.540501 0.583072 0.604298 0.668262 0.717672 0.744961 0.776574 0.802644 0.812584 0.846191 0.866802 0.902198 0.919244 0.950742 0.956880 0.967476 0.993781 0.996274 1.001884 1.008116 1.042896 1.065488 1.071982 1.076512 1.086211 1.104895 1.114952 1.130650 1.154576 1.171250 1.181055 1.183932 1.196555 1.201947 1.215999 1.231847 1.285059 1.309296 1.372211 1.426401 1.461200 1.558483 1.764815 22.453513 22.523933 22.575240 22.609242 22.614420 22.650455 22.666203 22.677543 22.689953 22.700600 22.711032 41.544086 29.118286 15.960828 15.958930 15.957801 15.956800 15.958908 15.957791 15.957663 15.958253 15.957820 15.956803 15.957723 2.521054 1.334312 1.340446 1.417954 1.398408 1.471126 1.483794 1.366255 1.467100 1.369118 1.243649 1.064205 1.514757 0.886879 0.939608 1.000955 1.037325 1.038692 1.111255 1.147314 1.192346 1.231066 1.151643 1.270940 1.224585 1.204630 1.135150 1.421890 1.196457 1.218180 1.236574 1.212996 1.282337 1.602610 1.472586 2.180822 1.443815 1.195314 0.997607 1.013337 1.049259 0.967816 1.012796 1.126396 1.118474 1.127425 1.296293 1.269010 1.332092 1.043851 1.222204 1.376503 1.126164 1.183742 1.016704 1.386433 1.252922 1.272215 1.237238 1.326505 1.189673 1.414173 1.310042 1.140506 1.290144 1.291715 1.618317 1.513692 1.517332 1.384177 1.329000 1.524482 1.187675 1.461127 1.434461 1.699262 1.406678 1.414219 1.800622 1.387163 1.522825 1.558441 1.586171 1.662020 1.666184 1.876238 2.046844 2.506613 2.013622 2.213888 2.474406 2.189004 2.500811 2.558434 1.954727 2.052064 2.240647 2.060562 1.717830 2.060543 2.119415 1.706129 2.195791 2.060856 2.449533 2.411514 3.005656 3.074280 2.987536 3.096514 3.071391 3.044829 3.044872 2.852043 2.988638 2.707327 2.992973 2.919438 2.896364 2.744519 2.714074 2.597389 2.527039 2.618279 2.622332 2.738977 2.619705 2.648611 2.554509 2.705859 2.718567 2.689081 2.644528 2.736760 2.691176 2.891528 2.889909 2.869284 2.978243 4.841499 57.419644 57.416554 57.414664 57.409924 57.412395 57.394565 57.369049 57.383844 57.382993 57.381480 57.382158 105.846890 5.040932465448D+02 PT1055S Tue May 9 13:18:38 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.429591 0.053405 -0.487300 -0.491214 -0.460232 -0.476420 -0.484204 -0.046434 -0.390747 -0.372310 -0.370436 -0.704099 0.210864 0.203826 0.220462 0.205318 0.204940 0.214691 0.215842 0.185671 0.224633 0.208696 0.204508 0.188492 0.211428 0.200221 0.194942 0.194153 0.329878 0.199386 0.201131 0.211696 0.217250 0.211554 0.00000 -9.88581 -9.88567 -9.88431 -9.88375 -9.88360 -9.88196 -9.87750 -0.91401 -0.75148 -0.71749 -0.68574 -0.66578 -0.64672 -0.59368 -0.55266 -0.53695 -0.51052 -0.50687 -0.49169 -0.44518 -0.42235 -0.41150 -0.39144 -0.38349 -0.37357 -0.36997 -0.36500 -0.34636 -0.33304 -0.32912 -0.32780 -0.30869 -0.30322 -0.29595 -0.29069 -0.28324 -0.28018 -0.27123 -0.26998 -0.26723 -0.25301 -0.24687 -0.20770 0.04809 0.08288 0.08866 0.09388 0.09968 0.10824 0.11030 0.12530 0.13114 0.13377 0.13939 0.14925 0.15299 0.15795 0.16197 0.16445 0.17208 0.18015 0.18182 0.18409 0.18702 0.19294 0.19621 0.20494 0.21175 0.21608 0.22069 0.22378 0.22726 0.23772 0.24950 0.25692 0.26616 0.27270 0.27744 0.28786 0.30297 0.30952 0.31296 0.32510 0.32693 0.32840 0.34137 0.35968 0.36767 0.37175 0.37933 0.38443 0.40228 0.41296 0.42053 0.44034 0.45184 0.46940 0.48144 0.48807 0.50045 0.50305 0.52172 0.53065 0.53763 0.54050 0.58307 0.60430 0.66826 0.71767 0.74496 0.77657 0.80264 0.81258 0.84619 0.86680 0.90220 0.91924 0.95074 0.95688 0.96748 0.99378 0.99627 1.00188 1.00812 1.04290 1.06549 1.07198 1.07651 1.08621 1.10490 1.11495 1.13065 1.15458 1.17125 1.18106 1.18393 1.19655 1.20195 1.21600 1.23185 1.28506 1.30930 1.37221 1.42640 1.46120 1.55848 1.76481 22.45351 22.52393 22.57524 22.60924 22.61442 22.65045 22.66620 22.67754 22.68995 22.70060 22.71103 41.54409 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 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13237 0.85942 0.94568 0.92559 0.97599 1.15685 1.29836 0.24279 0.41113 0.50463 1.17434 0.81412 0.72248 0.55763 0.86064 0.85390 0.89353 -0.01068 -0.01663 0.11615 1.17429 0.81422 0.72099 0.63868 0.87298 0.88587 0.89833 0.11739 0.14403 0.19730 1.17430 0.81419 0.72149 0.64000 0.85571 0.89230 0.90579 0.07776 0.17536 0.20620 1.17428 0.81418 0.72394 0.62626 0.85926 0.89086 0.91689 0.06598 0.15396 0.20825 1.17430 0.81418 0.72376 0.62745 0.87357 0.87905 0.90778 0.14734 0.10923 0.19420 1.17431 0.81415 0.72160 0.65449 0.86263 0.88832 0.90079 0.06433 0.16206 0.19820 1.17448 0.81413 0.74340 0.53096 0.73731 0.88766 0.90410 0.01337 0.07429 0.15128 1.17430 0.81421 0.72313 0.62081 0.86061 0.89011 0.90365 0.04650 0.16464 0.18455 1.17432 0.81423 0.72435 0.61589 0.85935 0.88537 0.90463 0.04245 0.14823 0.18547 1.17431 0.81428 0.72435 0.60760 0.85360 0.88809 0.90719 0.04418 0.15905 0.18475 1.17426 0.81436 0.72496 0.68428 0.87661 0.90968 0.91237 0.15570 0.21854 0.22614 0.51530 0.29301 0.51276 0.29614 0.51663 0.26858 0.51469 0.28382 0.51280 0.29187 0.51100 0.28135 0.51330 0.27034 0.51432 0.30271 0.51087 0.27579 0.51315 0.29221 0.51370 0.29641 0.51699 0.30589 0.51546 0.28241 0.51336 0.29914 0.51352 0.29991 0.51351 0.29784 0.49110 0.18177 0.51413 0.29080 0.51418 0.29089 0.51093 0.27947 0.51138 0.27324 0.51098 0.27918 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.452806 0.034508 -0.464082 -0.463096 -0.433875 -0.450853 -0.440900 -0.030971 -0.382498 -0.354296 -0.357401 -0.696910 0.191692 0.191107 0.214790 0.201497 0.195335 0.207654 0.216357 0.182973 0.213344 0.194641 0.189885 0.177112 0.202128 0.187505 0.186572 0.188646 0.327127 0.195062 0.194936 0.209597 0.215380 0.209839 0.00000 3.01253584e-01 -6.46646925e-01 -2.73493168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7657 -1.6436 -0.6952 1.9419 -81.5026 -78.4576 -76.5603 9.3786 4.0971 -0.9718 -2.6624 0.3826 2.2799 9.3786 4.0971 -0.9718 -37.3622 0.5444 1.1971 -1.6606 -46.0746 -15.8994 -7.4880 0.0179 1.1736 1.2276 -5155.7515 -486.5529 -177.8122 254.1876 96.4763 -5.5048 -9.7367 -2.6149 -1.0847 -983.7071 -901.6236 -115.5544 -14.8780 6.0955 -2.3204 0 -506.8995313 2.576E-9 1.93E-5 -1.9794646,0.2844303,1.6950342,6.9727803,3.0461182,-0.7224919 C01 [X(C11H22O1)] 0.3012536 -0.6466469 -0.2734932 @ 0.000083031 0.000036128 -0.000063737 -0.000016298 0.000056140 -0.000026899 0.000015200 -0.000029875 0.000010995 -0.000018853 -0.000007874 0.000001738 -0.000018976 0.000001579 0.000019718 0.000022982 -0.000013072 -0.000019142 0.000023306 -0.000006614 0.000007550 -0.000067107 0.000023543 0.000057208 -0.000026213 0.000016587 -0.000000520 0.000016433 -0.000025471 -0.000020844 -0.000004937 0.000006367 0.000001076 0.000014973 -0.000012347 -0.000009637 0.000005326 -0.000004105 0.000010069 -0.000002820 0.000009732 -0.000003564 0.000018005 0.000003633 0.000011570 -0.000011395 -0.000000668 0.000001588 0.000000599 0.000010613 -0.000002667 0.000003941 -0.000010489 0.000009069 0.000017115 0.000005131 -0.000000628 -0.000009095 0.000001508 -0.000015571 0.000004348 0.000011135 0.000012426 -0.000007685 0.000006031 -0.000007726 -0.000011892 -0.000008408 0.000003886 -0.000003270 0.000017883 -0.000013660 -0.000010487 0.000003348 0.000007646 0.000006478 -0.000005223 0.000001557 -0.000010686 -0.000002438 -0.000001376 -0.000003711 -0.000000066 0.000000368 0.000002732 -0.000033612 0.000032693 0.000001956 -0.000010831 0.000003496 0.000000356 -0.000014079 -0.000000838 -0.000008097 -0.000010864 -0.000003225 0.000000472 -0.000006869 0.000001725 -0.000005731 -0.000006451 -0.000004345 148.1171 AuxInfo=1/0/N:12,11,10,9,7,3,4,5,6,2,8,1/E:(6,7)(8,9)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000041076 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,7,3,4,5,6,2,8,1/E:(6,7)(8,9)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25116.inp" -scrdir="/scratch/" chk=000041076-Freq.chk nprocshared=8 mem=31GB #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 000041076 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000030 0.013107 0.003801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.115785e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.8099225840 164 376 164 48 48 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 34 34 34 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,7,3,4,5,6,2,8,1/E:(6,7)(8,9)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343117 0.000000 3.806932 1.552197 0.000000 3.861970 1.551606 2.539476 0.000000 2.413851 2.574418 1.547474 2.972693 0.000000 2.502276 2.570283 2.972215 1.547782 2.536126 0.000000 5.837545 1.549980 2.579706 2.554418 3.958308 3.939659 0.000000 1.477270 3.004301 2.542990 2.544389 1.534620 1.542366 4.434918 0.000000 6.780706 2.607381 3.173964 3.958775 4.605405 5.173025 1.546366 5.468082 0.000000 8.243208 3.979330 4.616842 5.122951 6.100371 6.488222 2.579647 6.879568 1.545386 0.000000 9.302845 5.187500 5.603503 6.486264 7.030896 7.747855 3.963817 8.014869 2.581540 1.545957 0.000000 10.729219 6.523853 7.019354 7.696712 8.488981 9.052887 5.157048 9.395346 3.960991 2.577408 1.543986 0.000000 4.482190 1.113360 2.168319 2.167816 2.817099 2.807902 2.169536 3.376773 2.795931 4.212849 5.249596 6.640728 0.000000 4.165826 2.178099 1.111351 2.823200 2.188199 3.397523 2.784721 2.833114 3.495659 4.733516 5.789200 7.094856 3.082895 0.000000 4.587177 2.197308 1.106096 3.506182 2.177165 3.972395 2.835002 3.493337 2.842321 4.290126 5.011179 6.487093 2.500470 1.777822 0.000000 4.677182 2.192534 3.504748 1.107716 3.979828 2.186882 2.783108 3.503779 4.194794 5.169702 6.577815 7.679830 2.499760 3.833030 4.356460 0.000000 4.206171 2.180520 2.820358 1.111199 3.385531 2.186282 2.769500 2.822649 4.258452 5.259513 6.692268 7.804656 3.084779 2.649204 3.835893 1.778785 0.000000 2.601607 2.861709 2.191974 3.380881 1.108076 2.795268 4.300384 2.152972 4.774912 6.317270 7.135291 8.639537 2.652653 3.106860 2.508165 4.210031 4.064119 0.000000 2.640299 3.535223 2.199186 3.975304 1.105735 3.491051 4.771484 2.168394 5.261493 6.721525 7.534024 8.994096 3.830293 2.516399 2.526748 5.025353 4.208471 1.780896 0.000000 2.789643 3.530506 3.982189 2.193618 3.500182 1.110019 4.743283 2.189209 6.093925 7.312307 8.648696 9.884800 3.818386 4.230568 5.025785 2.523129 2.512714 3.802417 4.334161 0.000000 2.695299 2.848415 3.370841 2.191178 2.795172 1.108528 4.272436 2.163002 5.326400 6.690269 7.847955 9.195868 2.631901 4.066270 4.188758 2.521311 3.105309 2.596478 3.796191 1.786293 0.000000 6.051906 2.181716 2.806152 2.826089 4.234697 4.249356 1.111191 4.584705 2.182243 2.842980 4.272584 5.310345 3.088027 2.550689 3.164557 3.181140 2.583253 4.817781 4.909902 4.930356 4.821989 0.000000 6.360785 2.177036 3.523611 2.705156 4.744330 4.170012 1.110757 4.994103 2.172085 2.759769 4.216190 5.223153 2.535103 3.766460 3.862688 2.469294 2.988503 4.985360 5.660170 4.823226 4.417253 1.776991 0.000000 2.129206 3.392212 2.810029 2.801476 2.172727 2.172516 4.596906 1.115346 5.718809 7.020263 8.216746 9.523845 4.045621 2.643366 3.812956 3.807836 2.620846 3.076473 2.490628 2.501516 3.079873 4.473113 5.197672 0.000000 6.642417 2.892181 2.871518 4.342561 4.309020 5.397936 2.189146 5.375413 1.108688 2.173302 2.795771 4.238055 3.183328 3.094937 2.255489 4.817923 4.551264 4.558384 4.756515 6.376732 5.612350 2.517476 3.094064 5.563967 0.000000 6.806458 2.803973 3.474421 4.201383 4.689192 5.243261 2.180099 5.622840 1.110678 2.179693 2.814266 4.250930 2.532679 4.084443 3.049384 4.336582 4.751645 4.595522 5.407720 6.213776 5.161463 3.096230 2.555602 6.073634 1.776268 0.000000 8.580026 4.237368 5.181051 5.176341 6.602278 6.594598 2.812026 7.219083 2.181723 1.110415 2.180140 2.802438 4.369891 5.363436 5.006135 4.983594 5.370317 6.755859 7.347209 7.331276 6.736528 3.190922 2.531916 7.405130 3.091407 2.531921 0.000000 8.438294 4.284631 4.789270 5.274963 6.329305 6.703038 2.806125 7.014973 2.181422 1.110450 2.180113 2.805802 4.768314 4.643761 4.563307 5.390111 5.174798 6.724094 6.875029 7.452588 7.074859 2.615590 3.059405 6.978417 2.534929 3.096451 1.775891 0.000000 0.991321 4.889495 4.545662 4.109355 3.284088 2.652882 6.345244 2.025711 7.428367 8.841323 9.989022 11.373532 5.069838 4.807263 5.421585 4.799514 4.365171 3.504892 3.562792 2.523061 2.917410 6.507173 6.752939 2.418869 7.377061 7.484145 9.097775 8.995783 0.000000 9.191224 5.327565 5.428415 6.716260 6.830833 7.888592 4.248034 7.940216 2.808199 2.178117 1.109333 2.181925 5.459913 5.544724 4.696528 6.981514 6.869316 6.984872 7.180761 8.837957 8.035473 4.442446 4.750355 8.096382 2.564878 3.140257 3.093679 2.532201 9.938718 0.000000 9.316814 5.286068 5.772358 6.636417 7.079412 7.793205 4.249698 8.116827 2.805017 2.178125 1.109374 2.182022 5.111567 6.156006 5.122388 6.670835 7.015612 7.009952 7.628602 8.732938 7.735484 4.802174 4.428167 8.463066 3.111294 2.580653 2.535240 3.093690 10.026828 1.774415 0.000000 11.023900 6.720351 7.435346 7.771344 8.888137 9.166558 5.315796 9.681946 4.282945 2.843860 2.198029 1.106540 6.774300 7.563989 7.009790 7.595604 7.920398 8.994474 9.500561 9.937487 9.264506 5.544670 5.147270 9.847646 4.802624 4.469847 2.615817 3.168285 11.609431 3.108317 2.548681 0.000000 11.499133 7.382492 7.775164 8.636189 9.202771 9.935994 6.097068 10.210906 4.780172 3.540788 2.204682 1.105655 7.423278 7.891967 7.130312 8.652652 8.787373 9.293403 9.645390 10.812704 10.025637 6.293359 6.219610 10.376327 4.924007 4.940205 3.819160 3.822122 12.191509 2.530637 2.529878 1.787353 0.000000 10.918184 6.754342 7.170737 7.841439 8.690912 9.249504 5.315796 9.534446 4.285934 2.845136 2.198170 1.106527 7.043387 7.073210 6.703448 7.873060 7.791835 8.975383 9.143151 10.031834 9.519037 5.235767 5.430204 9.533495 4.466441 4.817315 3.164741 2.620848 11.533966 2.547821 3.108467 1.785670 1.787216 0.000000 C11H22O 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,7,3,4,5,6,2,8,1/E:(6,7)(8,9)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s1s5s6;s7;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0860698 0.2648877 0.2508217 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= 6786 NPrTT= 33214 LenC2= 6137 LenP2D= 20368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.54D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.555832772110 -506.653280371298 -0.097447599188 -506.893597622474 -0.240317251176 -506.895678040347 -0.002080417873 -506.899581899624 -0.003903859277 -506.899644815429 -0.000062915805 -506.899651133988 -0.000006318559 -506.899520827758 0.000130306230 -506.899520917505 -0.000000089747 -506.899520940453 -0.000000022948 -506.899520955532 -0.000000015079 -506.899520955989 -0.000000000457 -506.899520956008 -0.000000000020 -506.899520956009 -0.000000000001 -506.899520956 14 5.040932834567e+02 -2.619586681745e+03 8.877839547482e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885077. IVT= 101882 IEndB= 101882 NGot= 4160749568 MDV= 4069110472 LenX= 4069110472 LenY= 4069083135 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793041. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.57D-15 1.00D-09 XBig12= 1.05D+02 2.52D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 3.89D+00 3.03D-01. 102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 7.56D-03 1.14D-02. 102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 1.14D-06 1.22D-04. 36 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 4.15D-11 5.78D-07. 3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 1.72D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.877 -1.529 110.472 1.173 0.770 98.799 189.694 -0.327 179.933 1.923 1.797 177.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.400S Tue May 9 13:21:16 2017 -18.74769 -9.93936 -9.89392 -9.88965 -9.88927 -9.88581 -9.88567 -9.88431 -9.88375 -9.88360 -9.88196 -9.87750 -0.91401 -0.75148 -0.71749 -0.68574 -0.66578 -0.64672 -0.59368 -0.55266 -0.53695 -0.51052 -0.50687 -0.49169 -0.44518 -0.42235 -0.41150 -0.39144 -0.38349 -0.37357 -0.36997 -0.36500 -0.34636 -0.33304 -0.32912 -0.32780 -0.30869 -0.30322 -0.29595 -0.29069 -0.28324 -0.28018 -0.27123 -0.26998 -0.26723 -0.25301 -0.24687 -0.20770 0.04809 0.08288 0.08866 0.09388 0.09968 0.10824 0.11030 0.12530 0.13114 0.13377 0.13939 0.14925 0.15299 0.15795 0.16197 0.16445 0.17208 0.18015 0.18182 0.18409 0.18702 0.19294 0.19621 0.20494 0.21176 0.21608 0.22069 0.22378 0.22726 0.23772 0.24950 0.25692 0.26616 0.27270 0.27744 0.28786 0.30297 0.30952 0.31296 0.32510 0.32693 0.32841 0.34137 0.35968 0.36767 0.37175 0.37933 0.38443 0.40229 0.41296 0.42053 0.44034 0.45184 0.46940 0.48145 0.48807 0.50045 0.50305 0.52172 0.53065 0.53764 0.54050 0.58307 0.60430 0.66826 0.71768 0.74496 0.77658 0.80265 0.81258 0.84619 0.86680 0.90220 0.91925 0.95074 0.95688 0.96748 0.99379 0.99627 1.00188 1.00812 1.04290 1.06549 1.07198 1.07651 1.08621 1.10490 1.11495 1.13065 1.15457 1.17125 1.18105 1.18393 1.19655 1.20195 1.21600 1.23185 1.28506 1.30930 1.37221 1.42640 1.46120 1.55848 1.76481 22.45351 22.52393 22.57524 22.60924 22.61442 22.65045 22.66620 22.67754 22.68995 22.70060 22.71103 41.54409 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.452806 0.034485 -0.464121 -0.463046 -0.433829 -0.450877 -0.440809 -0.030981 -0.382533 -0.354280 -0.357412 -0.696899 0.191696 0.191111 0.214795 0.201492 0.195321 0.207641 0.216349 0.182975 0.213345 0.194616 0.189868 0.177119 0.202131 0.187503 0.186570 0.188640 0.327126 0.195064 0.194936 0.209596 0.215379 0.209836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.125680 0.226181 -0.058214 -0.066234 -0.009839 -0.054557 -0.056325 0.146137 0.007102 0.020930 0.032588 -0.062088 0.00000 3.01361007e-01 6.52123868e-01 2.60001984e-01 1.52876831e+02 -1.52896574e+00 1.10471970e+02 1.17314914e+00 7.69992587e-01 9.87990829e+01 -8.6270 -0.0010 -0.0006 -0.0003 10.6038 27.6034 38.0051 50.0896 63.1715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6219 49.4156 63.0576 94.4097 119.8117 138.1687 184.6182 209.8270 228.7190 232.8769 247.2615 298.8010 319.4737 348.8663 395.7479 422.5865 459.6860 469.0100 487.5630 590.5507 723.3219 743.6231 773.5390 786.9577 817.8620 864.7759 891.5205 901.1180 935.8398 942.4293 960.9043 992.2907 1014.5325 1035.6458 1038.8511 1053.4685 1058.2064 1075.4747 1093.0957 1098.1109 1103.5009 1130.5109 1160.6314 1187.7915 1199.4635 1231.3619 1238.7390 1245.1991 1253.5966 1268.9151 1280.2982 1287.4081 1289.6989 1301.4103 1311.3531 1313.5511 1319.8227 1337.2334 1346.8787 1350.9487 1356.5586 1362.5303 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