Gaussian 09 GINC-KIMIK2019 CBGUSER 000292685 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:8,6,7,16,17,4,5,13,15,11,3,10,9,12,14,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s2s10;s10;s1s2s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-916.inp" -scrdir="/scratch/" chk=000292685.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292685 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 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 1 2 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 13 13 15 15 16 16 17 14 12 14 31 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 13 14 29 15 16 30 17 32 17 33 34 1.2172 1.4016 1.4369 1.0229 1.5433 1.5433 1.5165 1.1236 1.5344 1.1058 1.1073 1.5344 1.1073 1.1058 1.5352 1.1067 1.1065 1.5352 1.1065 1.1067 1.1073 1.1058 1.4585 1.3582 1.4205 1.4158 1.4548 1.0919 1.4224 1.3825 1.096 1.3815 1.0877 1.4128 1.0877 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 12 9 9 14 2 2 10 10 10 16 1 1 2 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 31 31 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 11 12 13 13 14 29 29 10 15 15 16 30 30 2 11 11 17 32 32 17 33 33 16 34 34 122.7369 119.5619 117.7012 110.8199 110.5778 107.5148 110.5823 107.514 109.7298 110.6384 109.9324 110.1674 110.2503 109.7359 106.016 110.6376 110.1674 109.932 109.7359 110.2509 106.0166 111.3283 109.995 109.6882 109.831 109.8843 105.9736 111.3281 109.6885 109.9953 109.8843 109.8309 105.9733 111.3789 109.6861 109.946 109.6861 109.9459 106.0575 119.5404 120.765 119.6946 119.126 123.0976 117.7764 123.3557 122.2224 114.4219 119.6294 119.6693 120.7013 121.4634 118.3765 120.1602 116.4967 128.0458 115.4575 119.49 119.8965 120.6135 119.9893 120.5724 119.4383 120.5796 120.1582 119.2622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 14 14 31 31 12 12 31 31 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 11 11 3 3 10 10 9 9 13 13 9 9 12 12 9 9 29 29 2 2 10 10 10 10 30 30 12 12 32 32 13 13 33 33 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 15 10 15 1 11 1 11 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 13 12 13 14 29 14 29 2 15 2 15 16 30 16 30 1 2 1 2 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -0.0006 179.9994 179.9994 -0.0006 180.0 0.0007 0.0 -179.9993 -56.6917 -178.6977 64.8249 -179.6826 58.3114 -58.1661 60.5419 -61.4641 -177.9416 56.6926 -64.8234 178.6986 179.681 58.165 -58.313 -60.5414 177.9426 61.4646 -118.4219 61.5761 118.4492 -61.5528 0.0128 -179.9892 55.934 -66.0462 177.7715 177.7533 55.7731 -60.4092 -65.8368 172.1831 56.0007 -55.9362 -177.7738 66.0439 65.834 -56.0036 -172.1859 -177.7549 60.4075 -55.7748 -55.3088 66.3107 -177.4349 66.7663 -171.6142 -55.3598 -177.0325 -55.413 60.8415 55.3102 -66.3094 177.4363 177.034 55.4145 -60.8398 -66.7651 171.6153 55.361 179.9999 0.0 0.0019 -179.998 -179.9999 0.0002 -0.0018 179.9982 -0.0007 179.9993 179.9992 -0.0008 -179.9996 0.0002 0.0005 -179.9997 -179.9987 0.0006 0.0013 -179.9995 -179.9994 0.0004 0.0005 -179.9997 0.0 180.0 -179.9997 0.0002 0.0 -179.9996 -179.9998 0.0006 -0.0003 179.9993 179.9997 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 47379 LenC2= 8540 LenP2D= 28505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.58D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00432 0.00463 0.00580 0.01164 0.01433 0.01486 0.01669 0.01709 0.01743 0.01822 0.01895 0.01923 0.01985 0.02033 0.02098 0.02140 0.02173 0.02211 0.02369 0.02966 0.03469 0.03662 0.03848 0.04005 0.04363 0.04657 0.04806 0.05103 0.05417 0.05465 0.05660 0.06310 0.07426 0.07678 0.07969 0.07988 0.08088 0.08213 0.08255 0.09468 0.11767 0.11968 0.12519 0.14830 0.15575 0.15821 0.15999 0.16020 0.16308 0.16610 0.18824 0.20445 0.21175 0.21930 0.22689 0.22927 0.23118 0.24843 0.25435 0.26255 0.27177 0.27629 0.27914 0.28892 0.29258 0.30152 0.31132 0.32297 0.32586 0.32798 0.32925 0.32952 0.32955 0.33010 0.33045 0.33078 0.33230 0.33493 0.33849 0.34171 0.34710 0.35089 0.35222 0.35900 0.37323 0.39367 0.39658 0.41853 0.43911 0.45390 0.45930 0.47033 0.48032 0.51409 0.65979 RFO step: Lambda=-2.39407367D-07. 1 2 0.00081445 0.00000035 0.00000027 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40403 2.63749 2.67372 1.93665 2.92908 2.95462 2.88655 2.10025 2.92334 2.09214 2.09572 2.92334 2.09576 2.09028 2.92421 2.09769 2.09196 2.92341 2.09233 2.09819 2.09682 2.09221 2.77823 2.61417 2.71423 2.69465 2.76666 2.06344 2.68639 2.65407 2.06782 2.65289 2.07251 2.68411 2.06848 2.06982 2.18570 2.08663 2.01084 1.90936 2.00377 1.85977 1.92801 1.86973 1.88726 1.93480 1.92154 1.91661 1.92913 1.89201 1.86834 1.94313 1.88883 1.92688 1.91534 1.92588 1.86163 1.94335 1.90912 1.91619 1.90825 1.92243 1.86271 1.94688 1.91466 1.90679 1.92429 1.90630 1.86291 1.94146 1.90394 1.92382 1.90486 1.92339 1.86458 2.08841 2.11840 2.07581 2.07093 2.16093 2.05131 2.16151 2.12410 1.99758 2.07775 2.09641 2.10902 2.12296 2.08445 2.07576 2.10035 2.18829 1.99455 2.09431 2.08683 2.10204 2.09200 2.09665 2.09453 2.09676 2.09013 2.09630 -0.00948 3.12983 3.13878 -0.00510 -3.13689 0.00700 -0.00171 -3.14100 -1.01093 3.13218 1.07929 3.09354 0.95347 -1.09942 1.00481 -1.13526 3.09504 0.99626 -1.11011 -3.14156 -3.06485 1.11198 -0.91947 -1.01312 -3.11948 1.13225 -2.76682 0.41096 1.34748 -1.75792 -0.69342 2.48435 1.00399 -1.10704 3.13766 3.13964 1.02861 -1.00987 -1.10089 3.07127 1.03278 -0.96830 -3.10567 1.14100 1.12242 -1.01495 -3.05146 -3.11425 1.03157 -1.00494 -0.95815 1.14402 -3.09706 1.15339 -3.02763 -0.98552 -3.08821 -0.98605 1.05607 0.94086 -1.16077 3.08001 3.07269 0.97106 -1.07134 -1.16874 3.01283 0.97042 -3.09382 0.05397 0.01248 -3.12292 3.09017 -0.04836 -0.01550 3.12917 -0.00062 -3.13991 3.13517 -0.00412 3.13790 0.00176 0.00244 -3.13370 -3.13313 0.00603 0.00559 -3.13843 -3.13704 0.00200 0.00223 3.14126 0.00115 -3.13921 3.13731 -0.00305 0.00148 3.14026 -3.13753 0.00125 -0.00317 3.14124 3.13720 -0.00157 -0.00013 0.00007 -0.00002 0.00000 0.00003 0.00007 0.00015 -0.00001 0.00003 0.00001 -0.00004 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00002 -0.00006 -0.00006 -0.00001 -0.00002 0.00006 0.00002 0.00006 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00028 -0.00004 -0.00014 0.00008 0.00012 0.00043 0.00010 -0.00008 -0.00006 0.00008 -0.00008 0.00002 0.00000 -0.00003 -0.00010 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00001 -0.00003 0.00008 0.00007 -0.00005 0.00005 0.00002 -0.00004 0.00015 0.00002 0.00012 0.00002 0.00005 0.00002 0.00003 0.00002 0.00006 -0.00008 -0.00009 0.00018 -0.00017 -0.00022 -0.00015 0.00043 0.00023 0.00001 -0.00009 -0.00018 0.00023 -0.00021 0.00035 -0.00017 -0.00004 0.00012 -0.00008 -0.00020 0.00013 -0.00002 0.00013 -0.00002 -0.00008 -0.00014 0.00011 0.00025 -0.00006 -0.00006 -0.00002 -0.00024 -0.00008 0.00018 -0.00003 0.00001 0.00004 -0.00012 0.00000 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-0.00006 -0.00019 0.00040 -0.00051 0.00008 -0.00029 -0.00033 -0.00036 0.00000 -0.00004 -0.00007 -0.00018 -0.00022 -0.00024 -0.00005 0.00002 0.00007 -0.00023 -0.00016 -0.00010 0.00010 0.00017 0.00023 -0.00081 -0.00095 -0.00047 -0.00062 -0.00083 -0.00098 0.00043 0.00052 0.00056 0.00033 0.00042 0.00046 0.00038 0.00047 0.00051 0.00015 -0.00003 0.00002 0.00015 -0.00003 0.00002 -0.00006 -0.00024 -0.00019 -0.00008 -0.00014 -0.00020 -0.00014 -0.00020 -0.00025 -0.00022 -0.00028 -0.00033 -0.00017 -0.00009 -0.00003 0.00000 0.00008 0.00014 -0.00009 -0.00001 0.00005 -0.00013 0.00005 0.00001 0.00019 0.00021 -0.00005 0.00006 -0.00019 0.00011 0.00017 -0.00006 0.00000 -0.00023 -0.00015 -0.00006 0.00003 0.00037 -0.00025 0.00060 -0.00002 0.00010 0.00006 0.00005 0.00001 0.00007 0.00015 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00010 -0.00013 -0.00021 0.00028 -0.00008 0.00000 0.00022 0.00042 0.00042 -0.00011 0.00001 0.00004 -0.00013 0.00017 -0.00007 0.00003 -0.00007 -0.00004 0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00005 0.00008 -0.00018 -0.00015 -0.00002 -0.00012 0.00019 0.00007 0.00019 -0.00001 0.00005 0.00001 0.00003 -0.00007 0.00006 0.00000 -0.00029 0.00024 -0.00032 -0.00034 0.00011 0.00063 0.00025 -0.00013 -0.00001 -0.00008 0.00012 -0.00017 0.00043 -0.00016 0.00008 0.00001 -0.00009 -0.00031 0.00003 0.00000 0.00024 -0.00006 0.00001 -0.00024 0.00023 0.00029 -0.00011 0.00000 -0.00016 -0.00028 -0.00017 0.00015 0.00009 0.00002 0.00012 -0.00020 -0.00003 0.00016 -0.00013 0.00012 -0.00020 0.00008 0.00010 0.00009 -0.00020 -0.00010 0.00007 0.00004 -0.00004 -0.00003 0.00007 0.00016 -0.00023 0.00007 -0.00006 0.00008 -0.00002 -0.00002 -0.00010 0.00012 0.00001 -0.00006 0.00005 -0.00053 -0.00061 0.00002 -0.00007 0.00018 0.00062 -0.00034 0.00009 0.00031 0.00033 0.00062 0.00083 0.00085 0.00113 0.00012 0.00014 0.00043 -0.00084 -0.00102 -0.00061 -0.00100 -0.00118 -0.00077 -0.00037 -0.00055 -0.00013 -0.00033 -0.00046 0.00016 0.00003 -0.00015 -0.00028 0.00050 0.00055 0.00070 0.00045 0.00050 0.00065 0.00028 0.00033 0.00048 0.00057 0.00021 0.00045 0.00066 0.00030 0.00053 0.00023 -0.00012 0.00011 -0.00023 -0.00022 -0.00033 -0.00025 -0.00024 -0.00035 -0.00057 -0.00055 -0.00066 -0.00028 -0.00037 -0.00020 0.00025 0.00016 0.00033 -0.00018 -0.00027 -0.00010 0.00024 0.00072 0.00038 0.00085 -0.00015 0.00006 -0.00027 -0.00007 0.00000 0.00009 -0.00045 -0.00036 -0.00025 -0.00002 0.00022 0.00045 0.00027 -0.00020 0.00008 -0.00038 0.00033 0.00023 0.00025 0.00015 0.00003 0.00012 -0.00019 -0.00010 0.00002 -0.00002 0.00012 0.00008 -0.00015 -0.00012 -0.00025 -0.00021 2.40382 2.63777 2.67364 1.93666 2.92930 2.95504 2.88697 2.10014 2.92335 2.09218 2.09559 2.92351 2.09569 2.09031 2.92414 2.09765 2.09200 2.92346 2.09238 2.09816 2.09679 2.09224 2.77820 2.61423 2.71430 2.69447 2.76651 2.06342 2.68627 2.65425 2.06789 2.65309 2.07250 2.68416 2.06849 2.06985 2.18563 2.08669 2.01085 1.90906 2.00400 1.85945 1.92767 1.86984 1.88789 1.93504 1.92141 1.91660 1.92905 1.89213 1.86817 1.94356 1.88867 1.92696 1.91535 1.92578 1.86132 1.94338 1.90912 1.91642 1.90820 1.92244 1.86247 1.94711 1.91496 1.90668 1.92429 1.90614 1.86264 1.94129 1.90409 1.92391 1.90488 1.92351 1.86437 2.08839 2.11857 2.07568 2.07105 2.16073 2.05139 2.16161 2.12419 1.99738 2.07765 2.09647 2.10906 2.12292 2.08442 2.07583 2.10050 2.18805 1.99462 2.09425 2.08691 2.10202 2.09198 2.09656 2.09465 2.09676 2.09007 2.09634 -0.01001 3.12921 3.13879 -0.00517 -3.13671 0.00762 -0.00205 -3.14091 -1.01062 3.13252 1.07991 3.09438 0.95433 -1.09829 1.00494 -1.13511 3.09546 0.99541 -1.11113 3.14102 -3.06585 1.11079 -0.92024 -1.01349 -3.12003 1.13212 -2.76716 0.41049 1.34764 -1.75790 -0.69358 2.48407 1.00449 -1.10649 3.13836 3.14009 1.02912 -1.00922 -1.10061 3.07160 1.03326 -0.96773 -3.10545 1.14145 1.12307 -1.01465 -3.05093 -3.11401 1.03145 -1.00483 -0.95839 1.14380 -3.09739 1.15313 -3.02787 -0.98587 -3.08878 -0.98660 1.05540 0.94058 -1.16113 3.07981 3.07294 0.97123 -1.07101 -1.16891 3.01256 0.97032 -3.09357 0.05469 0.01285 -3.12207 3.09002 -0.04830 -0.01577 3.12909 -0.00062 -3.13983 3.13472 -0.00448 3.13765 0.00174 0.00266 -3.13325 -3.13287 0.00583 0.00567 -3.13882 -3.13670 0.00223 0.00248 3.14141 0.00119 -3.13909 3.13712 -0.00316 0.00149 3.14025 -3.13741 0.00134 -0.00332 3.14112 3.13696 -0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000024 0.003380 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.409152e-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 1 2 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 13 13 15 15 16 16 17 14 12 14 31 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 13 14 29 15 16 30 17 32 17 33 34 1.2722 1.3957 1.4149 1.0248 1.55 1.5635 1.5275 1.1114 1.547 1.1071 1.109 1.547 1.109 1.1061 1.5474 1.11 1.107 1.547 1.1072 1.1103 1.1096 1.1071 1.4702 1.3834 1.4363 1.4259 1.4641 1.0919 1.4216 1.4045 1.0942 1.4039 1.0967 1.4204 1.0946 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 14 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 12 9 9 14 2 2 10 10 10 16 1 1 2 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 31 31 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 11 12 13 13 14 29 29 10 15 15 16 30 30 2 11 11 17 32 32 17 33 33 16 34 34 125.2312 119.555 115.2128 109.3981 114.8073 106.5572 110.4671 107.1275 108.1317 110.8557 110.0959 109.8137 110.5309 108.4044 107.0479 111.3331 108.2221 110.4019 109.7407 110.3446 106.6633 111.3456 109.3843 109.7893 109.3349 110.1468 106.7253 111.548 109.7022 109.2512 110.2538 109.2228 106.7371 111.2374 109.0876 110.2269 109.1402 110.2023 106.8324 119.6573 121.3755 118.9354 118.6555 123.8122 117.5314 123.8454 121.7017 114.4527 119.0465 120.1154 120.8379 121.6368 119.4303 118.9322 120.341 125.3795 114.2794 119.9953 119.5666 120.438 119.8629 120.1293 120.0078 120.1352 119.7557 120.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D103 14 14 31 31 12 12 31 31 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 11 11 3 3 10 10 9 9 13 13 9 9 12 12 9 9 29 29 2 2 10 10 10 10 30 30 12 12 32 32 13 13 33 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 12 12 14 14 14 14 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 15 10 15 1 11 1 11 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 13 12 13 14 29 14 29 2 15 2 15 16 30 16 30 1 2 1 2 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -0.5433 179.3258 179.8386 -0.2923 -179.7306 0.4011 -0.0977 -179.9661 -57.9222 179.4608 61.8386 177.247 54.6301 -62.9921 57.5716 -65.0454 177.3324 57.0812 -63.6044 180.0019 -175.6027 63.7116 -52.682 -58.0475 -178.7332 64.8732 -158.5271 23.546 77.2052 -100.7217 -39.7303 142.3428 57.5243 -63.429 179.7746 179.8883 58.9351 -57.8614 -63.0762 175.9705 59.1741 -55.4796 -177.9416 65.3746 64.3099 -58.1521 -174.8359 -178.4332 59.1049 -57.579 -54.898 65.5472 -177.4483 66.0841 -173.4706 -56.4662 -176.9416 -56.4963 60.5081 53.9072 -66.507 176.4717 176.052 55.6378 -61.3835 -66.9636 172.6222 55.6009 -177.2626 3.0924 0.7149 -178.9301 177.0535 -2.7706 -0.8879 179.288 -0.0356 -179.9037 179.6318 -0.2363 179.7884 0.1011 0.1397 -179.5476 -179.5153 0.3454 0.3203 -179.819 -179.7389 0.1144 0.1278 179.9811 0.0661 -179.8636 179.7549 -0.1749 0.0847 179.9239 -179.7673 0.0719 -0.1814 179.98 179.7484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.96757 0.83854 1.30654 1.07149 1.04174 0.42851 0.21808 0.36696 1.15920 0.83103 0.82805 0.76642 0.98681 0.98342 1.13560 0.20912 0.10418 0.44587 1.17427 0.81398 0.71672 0.64929 0.86410 0.90253 0.87378 -0.00301 0.13573 0.02954 1.17429 0.81419 0.72332 0.63486 0.87560 0.91417 0.87352 0.09626 0.21224 0.13682 1.17429 0.81419 0.72332 0.63483 0.87265 0.89750 0.89312 0.08951 0.17562 0.18024 1.17428 0.81423 0.72293 0.62009 0.86924 0.89672 0.89862 0.08234 0.17511 0.15478 1.17428 0.81423 0.72292 0.62010 0.87122 0.90723 0.88612 0.08842 0.19347 0.13039 1.17428 0.81428 0.72360 0.61562 0.89502 0.90767 0.86061 0.14895 0.18878 0.06258 1.17442 0.81372 0.76072 0.38041 0.91677 0.92640 0.73700 -0.23333 -0.15555 0.18471 1.17425 0.81378 0.74678 0.47924 0.90242 0.92080 0.82217 -0.18141 -0.07516 0.21101 1.17426 0.81395 0.74474 0.57419 0.91389 0.93572 0.81197 0.23022 0.05592 0.23880 1.17436 0.81381 0.76296 0.34564 0.95938 0.83060 0.79023 -0.12391 0.00627 0.17657 1.17434 0.81394 0.75215 0.54924 0.95028 0.91326 0.76622 0.14095 0.08462 0.23123 1.17447 0.81394 0.79205 0.20226 0.88759 0.86504 0.77063 0.20297 0.07833 0.15931 1.17430 0.81408 0.74675 0.52947 0.91851 0.92305 0.80672 0.12813 0.11432 0.25075 1.17434 0.81410 0.74917 0.53109 0.91331 0.93522 0.78694 -0.01927 0.17058 0.24462 1.17440 0.81410 0.75713 0.52905 0.93840 0.91955 0.75770 0.08856 0.01110 0.22139 0.51464 0.30131 0.51545 0.26421 0.51481 0.27493 0.51482 0.27493 0.51545 0.26421 0.51494 0.28814 0.51528 0.27791 0.51528 0.27788 0.51493 0.28812 0.51416 0.28927 0.51599 0.28064 0.51261 0.23668 0.51813 0.26558 0.48970 0.18699 0.51801 0.24589 0.51890 0.24757 0.51771 0.24948 0.4124 4.1697 1.0276 4.3142 -84.7719 -113.2523 -104.6472 -4.9024 -1.7695 -2.3403 16.1186 -12.3619 -3.7567 -4.9024 -1.7695 -2.3403 -96.8723 78.4713 8.6751 4.3090 -4.7572 5.1294 -1.8636 -2.7862 29.2520 1.7347 -3827.5153 -1756.9103 -495.5013 -10.0149 41.9471 -160.4318 -182.9535 54.5480 -151.2464 -910.4736 -796.5317 -361.0470 -29.5248 -27.1122 -6.9478 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 0 210.1665999999999 AuxInfo=1/0/N:8,6,7,16,17,4,5,13,15,11,3,10,9,12,14,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s2s10;s10;s1s2s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332108 0.000000 4.971406 4.346459 0.000000 5.191799 5.207910 1.550004 0.000000 5.746386 5.073662 1.563520 2.541046 0.000000 6.723307 6.679883 2.550083 1.546964 2.977400 0.000000 7.160528 6.580020 2.568562 2.983197 1.546967 2.553826 0.000000 7.335939 7.188264 3.003313 2.555442 2.558174 1.547425 1.547005 0.000000 3.688723 2.819826 1.527499 2.592783 2.539303 3.941198 3.913345 4.445572 0.000000 4.182010 2.440810 2.591730 3.924035 3.286092 5.112236 4.649724 5.504126 1.470178 0.000000 2.432818 2.418436 2.539147 2.954074 3.463137 4.478037 4.832109 5.078291 1.383361 2.458272 0.000000 3.633623 1.395699 3.897268 5.072872 4.547833 6.395661 5.994769 6.820739 2.499926 1.436307 2.828729 0.000000 5.604814 3.723332 3.023625 4.502174 3.447355 5.359820 4.522863 5.609885 2.554978 1.425945 3.786820 2.447387 0.000000 1.272160 1.414874 3.912938 4.404134 4.723337 5.936948 6.179721 6.517959 2.512601 2.911002 1.464056 2.495638 4.335136 0.000000 4.771049 2.441282 5.076511 6.360401 5.594644 7.591992 6.971022 7.953549 3.813229 2.485391 4.250083 1.421574 2.824490 3.774462 0.000000 6.392844 4.223312 4.427858 5.900822 4.731626 6.728039 5.742495 6.929497 3.837716 2.471199 4.928445 2.827623 1.404471 5.169605 2.447525 0.000000 6.040847 3.720848 5.286766 6.704403 5.668265 7.731999 6.863219 7.998614 4.328948 2.859720 5.112703 2.446847 2.444705 4.941267 1.403850 1.420370 0.000000 5.740775 4.822139 1.111405 2.149318 2.168715 2.723447 2.757667 3.297506 2.150608 2.727011 3.348515 4.125734 2.695316 4.612462 5.114834 4.037379 5.078449 0.000000 5.013652 5.139174 2.192589 1.107115 3.510477 2.195475 4.001811 3.518992 2.818879 4.085029 2.983046 5.101279 4.748555 4.305632 6.384264 6.091775 6.800663 2.516116 0.000000 4.780375 5.199365 2.190374 1.109006 2.791085 2.169399 3.356231 2.804360 2.878488 4.326487 2.801930 5.305790 5.115712 4.187399 6.670718 6.506173 7.177739 3.077907 1.781995 0.000000 5.346703 5.018875 2.181509 2.785499 1.109030 3.373107 2.186781 2.838415 2.792415 3.710202 3.303080 4.756207 4.172922 4.484966 5.893027 5.421374 6.170076 3.079266 3.789753 2.575947 0.000000 5.970114 4.908787 2.207690 3.509229 1.106127 3.988886 2.192357 3.518248 2.736855 2.965967 3.814524 4.168669 2.851423 4.858550 5.006087 3.967035 4.922455 2.539666 4.366110 3.802666 1.776791 0.000000 7.286603 6.980581 2.815097 2.182932 3.392416 1.110048 2.842358 2.182697 4.225255 5.182508 4.972651 6.526612 5.192863 6.400913 7.606512 6.484429 7.587348 2.525214 2.521488 3.087828 4.059735 4.230493 0.000000 7.119995 7.378215 3.509862 2.185902 3.981541 1.107016 3.513939 2.190898 4.765652 6.031262 5.067007 7.240385 6.384701 6.488702 8.491650 7.759982 8.715267 3.737029 2.519368 2.496091 4.196774 5.034624 1.779036 0.000000 7.800755 7.212505 3.526649 3.979432 2.184929 3.514670 1.107212 2.192044 4.717480 5.347093 5.583558 6.620280 5.158435 6.852678 7.520587 6.261468 7.364830 3.777725 5.039699 4.165178 2.508817 2.522721 3.856717 4.356096 0.000000 7.725077 6.895026 2.847305 3.416415 2.181407 2.848198 1.110313 2.181071 4.212958 4.718225 5.323177 6.128991 4.290188 6.651932 6.968928 5.411703 6.666050 2.579878 4.267741 4.061360 3.098582 2.507531 2.687426 3.856167 1.779544 0.000000 7.124160 7.255459 3.434059 2.835888 2.848155 2.179146 2.179460 1.109588 4.684577 5.862081 5.062719 7.064835 6.167366 6.447247 8.270833 7.504905 8.459586 4.010995 3.836163 2.630978 2.679453 3.850199 3.093128 2.495556 2.492310 3.091873 0.000000 8.430152 8.258039 3.999095 3.516040 3.517359 2.192022 2.191337 1.107148 5.485605 6.472409 6.165182 7.828388 6.429276 7.611635 8.908178 7.694274 8.848501 4.100064 4.362359 3.818141 3.854244 4.358840 2.500742 2.537581 2.544216 2.492888 1.780008 0.000000 2.652978 3.384448 2.778405 2.606995 3.658629 4.103900 4.841425 4.767277 2.166461 3.468385 1.091928 3.918939 4.709755 2.158532 5.339691 5.931849 6.192282 3.703072 2.617530 2.135557 3.323246 4.267936 4.770264 4.491788 5.595218 5.460626 4.595707 5.840723 0.000000 6.263849 4.615846 2.662687 4.109068 2.959443 4.686195 3.734956 4.857349 2.794659 2.182675 4.162701 3.444124 1.094243 4.998540 3.918600 2.157977 3.430588 2.072466 4.463751 4.852277 3.891029 2.436323 4.403649 5.752140 4.405389 3.328061 5.545189 5.571457 4.919135 0.000000 2.499896 1.024833 5.370764 6.195539 6.058156 7.684273 7.577595 8.193697 3.844230 3.370866 3.336900 2.099841 4.543386 2.070630 2.636262 4.812708 4.032285 5.832583 6.079551 6.134553 5.949476 5.842974 7.991557 8.352332 8.172954 7.898532 8.222145 9.269336 4.207144 5.507026 0.000000 4.861534 2.675048 6.040715 7.247980 6.565996 8.550210 7.987217 8.936159 4.681351 3.473941 4.873909 2.182265 3.921195 4.089871 1.096724 3.445084 2.175679 6.145764 7.215441 7.473048 6.761303 5.993631 8.608426 9.407708 8.512935 8.035013 9.189271 9.918304 5.933123 5.015317 2.428618 0.000000 7.474870 5.317897 5.061619 6.529977 5.231012 7.159798 6.012409 7.274280 4.723359 3.459605 5.907143 3.922213 2.171176 6.241424 3.437568 1.094594 2.184189 4.507858 6.759997 7.219941 6.027573 4.406555 6.792495 8.218385 6.460925 5.513326 7.945379 7.919393 6.867651 2.483297 5.891710 4.348194 0.000000 6.936679 4.605181 6.356815 7.784242 6.680137 8.774567 7.822004 9.010996 5.424173 3.955020 6.178535 3.439053 3.437110 5.904643 2.167198 2.185860 1.095301 6.094572 7.867639 8.271248 7.190760 5.870830 8.581843 9.769186 8.269403 7.566065 9.493962 9.826209 7.263669 4.332979 4.741367 2.503063 2.517250 0.000000 0.7066592 0.3238558 0.2370352 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= 200 200 200 200 200 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 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 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 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 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 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 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 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 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 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 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 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= 9316 NPrTT= 47379 LenC2= 8536 LenP2D= 28386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.491870525696 -710.442843340566 0.049027185130 -710.720666865630 -0.277823525064 -710.719769033029 0.000897832601 -710.815902928997 -0.096133895968 -710.848390922242 -0.032487993245 -710.849290372339 -0.000899450097 -710.849651469125 -0.000361096786 -710.849666509624 -0.000015040498 -710.849836307330 -0.000169797706 -710.849835378838 0.000000928492 -710.849836879757 -0.000001500919 -710.849836890453 -0.000000010696 -710.849836913212 -0.000000022760 -710.849836914698 -0.000000001485 -710.849836914798 -0.000000000100 -710.849836914841 -0.000000000043 -710.849836914828 0.000000000013 -710.849836915 18 7.077810330670e+02 -3.980200021544e+03 1.397925317039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62233900e-01 1.64048931e+00 4.04279366e-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 7 6 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 -0.000728620 -0.077261168 -0.019236692 0.016742664 0.020476808 0.004710222 -0.004592822 0.002212672 0.000670347 0.001039446 0.002693058 -0.005201028 0.001033932 -0.000068474 0.005635435 0.004352226 0.000725976 -0.007112895 0.004470517 -0.002745536 0.006590458 0.007351058 0.001684663 0.000183619 0.000512083 0.022750952 0.005601993 0.004116555 -0.001025006 -0.000391480 -0.000940852 -0.018087551 -0.004480336 -0.015019848 -0.011447769 -0.002446715 0.013560414 -0.000725147 -0.000598731 -0.015720772 0.057150419 0.014686398 0.003645631 -0.012735568 -0.003254413 -0.007238030 0.010958031 0.002910939 -0.005427015 0.014268377 0.003710104 0.004563785 -0.011729169 -0.003046416 -0.001177166 0.000611948 -0.000392880 0.000364716 -0.000831208 0.001431393 0.000250659 -0.000048609 -0.001685477 -0.001119910 0.000363184 0.000685646 -0.000978054 0.001583725 0.001605201 0.000391715 -0.000016932 -0.000914342 0.000457668 -0.000430386 0.000785288 -0.001054258 0.002163446 -0.000619050 -0.001056658 -0.001663933 -0.000411501 0.001179393 0.000651455 0.000120489 0.000987210 -0.000715626 -0.000144219 -0.004411360 0.001952781 0.000628439 0.001654969 -0.003248890 -0.000873189 -0.004933239 -0.003228327 -0.000666006 0.000687527 0.004606740 0.001143189 -0.002963566 0.001155065 0.000376209 0.077261168 0.011489565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.860713409701 -710.860745529277 -0.000032119576 -710.860744947522 0.000000581755 -710.860745644114 -0.000000696592 -710.860745706103 -0.000000061989 -710.860745709912 -0.000000003809 -710.860745711375 -0.000000001462 -710.860745711385 -0.000000000010 -710.860745711395 -0.000000000010 -710.860745711 9 7.071693982361e+02 -3.963255396987e+03 1.389773948307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 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Apr 9 22:05:06 2018 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 N C 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 -0.231105 -0.449698 -0.156927 -0.455246 -0.455273 -0.408329 -0.408376 -0.391394 0.494735 0.186125 -0.493657 0.264082 -0.376224 0.053405 -0.406078 -0.300093 -0.211383 0.184050 0.220342 0.210255 0.210248 0.220342 0.196918 0.206807 0.206836 0.196941 0.196575 0.203372 0.250710 0.216287 0.323316 0.236102 0.233527 0.232808 0.00000 -9.93094 -9.92282 -9.92142 -9.91969 -9.91527 -9.91504 -9.90874 -9.89851 -9.89595 -9.89568 -9.89440 -9.89300 -0.94176 -0.87334 -0.78801 -0.76960 -0.73799 -0.68730 -0.68428 -0.67366 -0.67049 -0.59491 -0.58021 -0.57240 -0.54960 -0.53480 -0.50857 -0.49560 -0.48882 -0.45262 -0.43805 -0.41968 -0.41005 -0.40361 -0.39875 -0.39285 -0.39081 -0.38263 -0.36969 -0.35164 -0.34173 -0.33756 -0.33690 -0.33386 -0.32648 -0.31467 -0.30529 -0.30037 -0.28238 -0.27803 -0.27298 -0.26691 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85919 0.97183 0.86416 1.29408 1.02483 1.05543 0.44216 0.24563 0.37880 1.15917 0.83105 0.82802 0.75636 1.00217 0.99918 1.11615 0.22003 0.11325 0.39316 1.17429 0.81400 0.71746 0.63791 0.85647 0.90468 0.86884 0.00089 0.14468 0.02067 1.17428 0.81418 0.72022 0.65609 0.86742 0.89513 0.89715 0.08918 0.15308 0.17802 1.17431 0.81416 0.72212 0.64901 0.87940 0.91007 0.86040 0.11664 0.20159 0.12377 1.17430 0.81422 0.72142 0.63507 0.87379 0.90006 0.87958 0.11079 0.18618 0.11932 1.17430 0.81425 0.72295 0.62825 0.86127 0.89195 0.89981 0.07485 0.17455 0.16014 1.17430 0.81428 0.72345 0.62042 0.88846 0.91014 0.85402 0.14591 0.19394 0.06517 1.17446 0.81375 0.75769 0.42792 0.89972 0.90206 0.75733 -0.17886 -0.11124 0.14569 1.17428 0.81379 0.74606 0.48848 0.89282 0.90619 0.82819 -0.18069 -0.06019 0.17788 1.17432 0.81394 0.74599 0.60895 0.90939 0.91069 0.81480 0.17966 0.06206 0.23407 1.17436 0.81385 0.76231 0.34766 0.95062 0.82273 0.80534 -0.11080 0.02077 0.14816 1.17437 0.81398 0.75162 0.56748 0.93731 0.89834 0.78096 0.14694 0.09295 0.21567 1.17451 0.81400 0.78844 0.23044 0.87786 0.85344 0.76783 0.22744 0.06844 0.16223 1.17432 0.81410 0.74589 0.54565 0.90883 0.90990 0.81473 0.12914 0.12351 0.22997 1.17437 0.81412 0.74956 0.54289 0.90011 0.91899 0.79717 -0.01103 0.17334 0.23326 1.17443 0.81413 0.75683 0.54048 0.92609 0.89723 0.77591 0.09034 0.02783 0.21400 0.51480 0.28924 0.51382 0.26962 0.51389 0.30009 0.51226 0.27490 0.51656 0.25443 0.51350 0.29374 0.51474 0.27993 0.51449 0.27923 0.51341 0.29632 0.51318 0.29153 0.51510 0.28267 0.51233 0.23513 0.51782 0.24356 0.48913 0.18387 0.51399 0.25458 0.51568 0.25367 0.51530 0.25249 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 N C 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 -0.268631 -0.418545 -0.139892 -0.444750 -0.451483 -0.414722 -0.402325 -0.390083 0.411476 0.213179 -0.453875 0.265002 -0.379600 0.035369 -0.396054 -0.292792 -0.217271 0.195960 0.216567 0.186016 0.212835 0.229006 0.192756 0.205330 0.206284 0.190272 0.195284 0.202239 0.252537 0.238620 0.326999 0.231433 0.230649 0.232210 0.00000 1.84146733e-01 1.74941263e+00 7.30986299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4681 4.4466 1.8580 4.8418 -84.9879 -114.8157 -105.3464 -4.1385 -5.6650 -4.4700 16.7288 -13.0990 -3.6298 -4.1385 -5.6650 -4.4700 -90.9686 89.0092 13.9845 7.2071 -5.4408 19.0336 -2.2249 10.3348 43.4087 4.3433 -3793.8992 -1749.9092 -686.1625 -115.5650 122.9114 -280.3902 -366.8328 194.0522 -298.1326 -908.5245 -800.6496 -394.6990 -75.0623 -10.9856 -77.7266 0 -710.8607457 5.797E-9 3.509E-5 12.4374487,-9.7388175,-2.6986312,-3.0768806,-4.2117546,-3.3233266 C01 [X(C15H17N1O1)] 0.1841467 1.7494126 0.7309863 @ 0.000041764 0.000121602 0.000030081 0.000015440 -0.000073186 -0.000029532 -0.000080084 0.000072116 -0.000065889 0.000071957 0.000006138 0.000059028 -0.000005780 0.000000442 -0.000009013 -0.000015524 -0.000000160 0.000009291 0.000021933 -0.000041119 0.000021693 -0.000000172 0.000004214 -0.000014304 -0.000074594 -0.000033927 0.000057024 0.000010698 0.000006713 0.000029666 -0.000077766 -0.000055203 -0.000030031 -0.000037467 0.000082977 0.000027613 0.000056839 -0.000075297 -0.000047018 -0.000018506 -0.000058852 -0.000049641 0.000003745 -0.000069646 -0.000036095 -0.000042094 0.000036858 0.000023458 -0.000005837 0.000044203 0.000008965 0.000055143 -0.000009620 -0.000015522 0.000001579 0.000001572 -0.000006250 -0.000023939 0.000036132 -0.000019708 -0.000023006 0.000010993 0.000016005 0.000008284 -0.000024175 0.000019959 0.000016251 -0.000015599 -0.000000693 0.000024704 0.000022559 0.000002532 0.000028624 0.000023168 0.000008737 0.000008672 -0.000017520 0.000017422 0.000013656 0.000006927 0.000016207 0.000018784 -0.000018562 0.000007089 -0.000016749 -0.000007016 0.000003367 0.000021820 0.000007883 -0.000012651 -0.000001018 -0.000001788 -0.000015309 -0.000001264 0.000010897 -0.000004483 0.000014029 0.000004234 -0.000002746 -0.000010124 0.000002043 0.000000744 210.1665999999999 AuxInfo=1/0/N:8,6,7,16,17,4,5,13,15,11,3,10,9,12,14,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s2s10;s10;s1s2s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292685 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:8,6,7,16,17,4,5,13,15,11,3,10,9,12,14,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s2s10;s10;s1s2s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3778.inp" -scrdir="/scratch/" chk=000292685-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292685 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 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000342 0.000086 0.074675 0.023274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.4512873304 204 476 204 61 61 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 0 210.1665999999999 AuxInfo=1/0/N:8,6,7,16,17,4,5,13,15,11,3,10,9,12,14,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s2s10;s10;s1s2s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332108 0.000000 4.971406 4.346460 0.000000 5.191799 5.207911 1.550004 0.000000 5.746386 5.073662 1.563520 2.541046 0.000000 6.723307 6.679883 2.550082 1.546964 2.977400 0.000000 7.160528 6.580021 2.568561 2.983197 1.546967 2.553826 0.000000 7.335939 7.188265 3.003313 2.555442 2.558174 1.547426 1.547004 0.000000 3.688723 2.819827 1.527499 2.592784 2.539302 3.941198 3.913345 4.445572 0.000000 4.182010 2.440810 2.591731 3.924036 3.286092 5.112236 4.649724 5.504126 1.470179 0.000000 2.432818 2.418437 2.539148 2.954074 3.463137 4.478037 4.832108 5.078291 1.383361 2.458272 0.000000 3.633624 1.395700 3.897268 5.072873 4.547833 6.395661 5.994769 6.820739 2.499926 1.436307 2.828730 0.000000 5.604814 3.723332 3.023625 4.502174 3.447355 5.359820 4.522863 5.609885 2.554979 1.425945 3.786820 2.447386 0.000000 1.272161 1.414874 3.912938 4.404134 4.723337 5.936947 6.179721 6.517959 2.512600 2.911002 1.464056 2.495638 4.335135 0.000000 4.771049 2.441282 5.076511 6.360401 5.594644 7.591991 6.971022 7.953549 3.813229 2.485391 4.250083 1.421574 2.824489 3.774462 0.000000 6.392845 4.223313 4.427859 5.900822 4.731626 6.728039 5.742495 6.929497 3.837717 2.471199 4.928446 2.827623 1.404472 5.169605 2.447524 0.000000 6.040847 3.720848 5.286766 6.704403 5.668265 7.731998 6.863219 7.998613 4.328948 2.859720 5.112703 2.446846 2.444705 4.941267 1.403850 1.420369 0.000000 5.740775 4.822140 1.111405 2.149317 2.168715 2.723446 2.757667 3.297505 2.150608 2.727012 3.348515 4.125735 2.695317 4.612462 5.114835 4.037380 5.078450 0.000000 5.013652 5.139174 2.192589 1.107115 3.510477 2.195475 4.001811 3.518992 2.818879 4.085029 2.983046 5.101279 4.748555 4.305631 6.384264 6.091775 6.800662 2.516115 0.000000 4.780375 5.199365 2.190374 1.109006 2.791085 2.169399 3.356231 2.804360 2.878487 4.326487 2.801929 5.305790 5.115712 4.187399 6.670717 6.506174 7.177738 3.077907 1.781996 0.000000 5.346703 5.018876 2.181510 2.785499 1.109030 3.373107 2.186781 2.838415 2.792415 3.710202 3.303081 4.756207 4.172922 4.484966 5.893027 5.421374 6.170076 3.079266 3.789753 2.575947 0.000000 5.970113 4.908787 2.207689 3.509229 1.106126 3.988886 2.192357 3.518248 2.736855 2.965967 3.814523 4.168668 2.851422 4.858549 5.006086 3.967035 4.922455 2.539666 4.366110 3.802665 1.776790 0.000000 7.286602 6.980581 2.815096 2.182932 3.392416 1.110047 2.842358 2.182698 4.225255 5.182508 4.972651 6.526613 5.192863 6.400912 7.606512 6.484429 7.587348 2.525214 2.521487 3.087828 4.059735 4.230493 0.000000 7.119995 7.378216 3.509863 2.185902 3.981541 1.107017 3.513939 2.190899 4.765652 6.031263 5.067007 7.240385 6.384701 6.488702 8.491650 7.759983 8.715267 3.737028 2.519368 2.496091 4.196775 5.034625 1.779036 0.000000 7.800754 7.212505 3.526649 3.979432 2.184929 3.514670 1.107212 2.192044 4.717480 5.347093 5.583558 6.620280 5.158435 6.852678 7.520587 6.261468 7.364830 3.777725 5.039699 4.165178 2.508816 2.522721 3.856717 4.356096 0.000000 7.725077 6.895026 2.847305 3.416415 2.181407 2.848198 1.110313 2.181071 4.212958 4.718225 5.323176 6.128991 4.290188 6.651932 6.968928 5.411703 6.666050 2.579878 4.267741 4.061360 3.098582 2.507530 2.687426 3.856167 1.779543 0.000000 7.124160 7.255459 3.434058 2.835888 2.848155 2.179147 2.179460 1.109588 4.684576 5.862081 5.062719 7.064835 6.167366 6.447246 8.270833 7.504906 8.459586 4.010994 3.836164 2.630979 2.679452 3.850198 3.093128 2.495556 2.492309 3.091872 0.000000 8.430153 8.258039 3.999095 3.516040 3.517360 2.192022 2.191336 1.107148 5.485605 6.472409 6.165182 7.828388 6.429276 7.611634 8.908178 7.694274 8.848501 4.100064 4.362359 3.818142 3.854243 4.358840 2.500742 2.537581 2.544216 2.492888 1.780008 0.000000 2.652978 3.384448 2.778405 2.606995 3.658630 4.103900 4.841425 4.767277 2.166461 3.468386 1.091928 3.918940 4.709755 2.158531 5.339691 5.931850 6.192282 3.703072 2.617530 2.135557 3.323247 4.267936 4.770264 4.491788 5.595218 5.460626 4.595707 5.840723 0.000000 6.263849 4.615847 2.662687 4.109068 2.959442 4.686194 3.734956 4.857349 2.794659 2.182675 4.162701 3.444124 1.094243 4.998539 3.918600 2.157978 3.430588 2.072466 4.463750 4.852277 3.891029 2.436323 4.403649 5.752141 4.405388 3.328061 5.545188 5.571457 4.919135 0.000000 2.499896 1.024833 5.370765 6.195540 6.058156 7.684273 7.577596 8.193698 3.844231 3.370866 3.336901 2.099842 4.543386 2.070630 2.636262 4.812709 4.032285 5.832583 6.079552 6.134554 5.949477 5.842974 7.991558 8.352333 8.172955 7.898533 8.222145 9.269337 4.207145 5.507027 0.000000 4.861534 2.675047 6.040715 7.247980 6.565996 8.550209 7.987217 8.936160 4.681352 3.473941 4.873910 2.182264 3.921195 4.089871 1.096725 3.445084 2.175679 6.145765 7.215441 7.473048 6.761303 5.993631 8.608426 9.407708 8.512935 8.035013 9.189271 9.918304 5.933123 5.015318 2.428618 0.000000 7.474870 5.317896 5.061619 6.529976 5.231012 7.159797 6.012409 7.274280 4.723359 3.459604 5.907143 3.922212 2.171176 6.241424 3.437567 1.094593 2.184189 4.507858 6.759996 7.219940 6.027573 4.406555 6.792495 8.218385 6.460925 5.513327 7.945379 7.919393 6.867651 2.483297 5.891709 4.348194 0.000000 6.936679 4.605181 6.356815 7.784243 6.680137 8.774567 7.822005 9.010996 5.424173 3.955019 6.178535 3.439052 3.437110 5.904643 2.167197 2.185860 1.095301 6.094573 7.867638 8.271248 7.190760 5.870830 8.581843 9.769186 8.269403 7.566065 9.493962 9.826209 7.263669 4.332980 4.741367 2.503063 2.517250 0.000000 C15H17NO 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 0 210.1665999999999 AuxInfo=1/0/N:8,6,7,16,17,4,5,13,15,11,3,10,9,12,14,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;s2s10;s10;s1s2s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s2;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7066592 0.3238558 0.2370352 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= 47379 LenC2= 8536 LenP2D= 28386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.513819524451 -710.397936310483 0.115883213967 -710.706713644373 -0.308777333890 -710.757207880301 -0.050494235928 -710.848862284115 -0.091654403814 -710.858799133207 -0.009936849093 -710.860434295859 -0.001635162652 -710.860618875135 -0.000184579276 -710.860638315944 -0.000019440809 -710.860803623065 -0.000165307121 -710.860802332435 0.000001290630 -710.860804183934 -0.000001851500 -710.860804190128 -0.000000006194 -710.860804265725 -0.000000075597 -710.860804274582 -0.000000008856 -710.860804274736 -0.000000000154 -710.860804274723 0.000000000013 -710.860804274729 -0.000000000006 -710.860804275 18 7.071690996529e+02 -3.963255006048e+03 1.389773814790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941982. 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= 20910 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= 8.72D-15 1.00D-09 XBig12= 6.65D+02 1.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.67D+02 1.97D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 9.36D-01 7.47D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 4.48D-04 1.93D-03. 62 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 7.34D-08 2.67D-05. 6 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 5.40D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.65D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.709 -9.384 213.512 4.372 5.652 98.454 336.202 -17.930 505.309 13.013 30.604 162.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2403.300S Mon Apr 9 22:15:15 2018 -18.72479 -14.04687 -9.99860 -9.96953 -9.93599 -9.93095 -9.92282 -9.92142 -9.91969 -9.91528 -9.91504 -9.90873 -9.89852 -9.89596 -9.89569 -9.89440 -9.89301 -0.94176 -0.87333 -0.78802 -0.76961 -0.73799 -0.68730 -0.68427 -0.67367 -0.67049 -0.59491 -0.58021 -0.57240 -0.54960 -0.53481 -0.50858 -0.49561 -0.48882 -0.45262 -0.43805 -0.41968 -0.41005 -0.40361 -0.39875 -0.39285 -0.39081 -0.38263 -0.36969 -0.35163 -0.34173 -0.33755 -0.33690 -0.33386 -0.32648 -0.31467 -0.30529 -0.30037 -0.28238 -0.27804 -0.27298 -0.26692 -0.25889 -0.22219 -0.19912 -0.19562 -0.08532 -0.04481 -0.02853 0.04145 0.06012 0.07568 0.08599 0.09272 0.09709 0.09987 0.10960 0.11478 0.12038 0.12385 0.12936 0.13552 0.15013 0.15668 0.16252 0.16383 0.17438 0.17628 0.18178 0.18603 0.19209 0.19979 0.20283 0.20856 0.20985 0.21540 0.21966 0.22607 0.23531 0.23793 0.25491 0.25886 0.26395 0.27336 0.28739 0.29003 0.30023 0.30307 0.30865 0.31057 0.31691 0.32607 0.33089 0.34191 0.34985 0.35449 0.35830 0.36482 0.37092 0.37422 0.37923 0.39204 0.39564 0.39896 0.40728 0.41429 0.41698 0.43346 0.43984 0.44795 0.45738 0.47552 0.48120 0.48990 0.49607 0.50570 0.51797 0.52612 0.53820 0.55837 0.57274 0.58391 0.60188 0.62032 0.62785 0.63742 0.64721 0.67216 0.68676 0.69432 0.71435 0.73282 0.77232 0.79027 0.80901 0.83033 0.84599 0.88055 0.88462 0.89246 0.92485 0.93428 0.95315 0.96284 0.96983 0.97779 0.98517 1.00394 1.03111 1.04356 1.07998 1.09097 1.10818 1.11307 1.12984 1.13321 1.14210 1.16584 1.16883 1.18462 1.20831 1.20949 1.25329 1.25989 1.33175 1.36107 1.37776 1.41320 1.46488 1.47370 1.48975 1.72663 22.29803 22.46617 22.51027 22.53699 22.56803 22.59922 22.60510 22.63767 22.66570 22.67028 22.68399 22.69112 22.70301 22.74925 22.78350 31.49181 41.58389 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 N C 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 -0.268662 -0.418515 -0.140455 -0.444646 -0.451445 -0.414725 -0.402085 -0.390251 0.411555 0.213155 -0.453898 0.264961 -0.379482 0.035438 -0.396133 -0.292756 -0.217247 0.196123 0.216570 0.186000 0.212851 0.229008 0.192788 0.205345 0.206246 0.190233 0.195324 0.202253 0.252558 0.238643 0.326985 0.231437 0.230626 0.232201 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 17 O N C C C C C C C C C C C C C C C -0.268662 -0.091530 0.055668 -0.042077 -0.009587 -0.016592 -0.005606 0.007326 0.411555 0.213155 -0.201340 0.264961 -0.140839 0.035438 -0.164696 -0.062130 0.014954 0.00000 -3.12939788e-01 -1.87499392e+00 -1.23998689e-01 2.05708533e+02 -9.38357283e+00 2.13511642e+02 4.37181995e+00 5.65242535e+00 9.84543711e+01 -9.8177 0.0004 0.0005 0.0007 6.4757 10.0656 47.2560 65.6543 93.7437 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 47.1546 65.6128 93.7290 110.5884 168.1633 189.1246 224.2932 232.0315 256.0752 289.9792 317.7783 339.9083 416.3422 433.4277 443.1292 446.3828 486.7981 489.5406 528.2012 568.2161 606.2831 633.3722 653.2646 686.7640 733.3587 754.8912 763.7828 772.4671 786.6866 791.1783 843.9850 859.9552 868.6053 881.7225 896.6095 897.7807 922.7958 944.7628 947.0298 977.0381 980.5383 1039.7195 1047.0937 1048.5945 1063.4601 1076.7245 1111.1280 1134.0808 1146.4947 1176.2698 1183.8138 1206.5285 1232.3001 1248.8464 1259.1675 1261.8627 1274.1477 1288.4812 1295.0318 1312.0082 1319.8486 1334.9967 1340.8321 1344.4671 1352.7346 1378.7630 1396.0532 1408.9911 1457.7811 1460.3593 1461.3011 1465.8930 1472.4786 1479.4619 1493.3421 1548.5726 1593.9520 1618.8553 1650.1990 2951.3238 2963.0097 2966.9594 2969.3422 2971.1605 2979.1506 3028.3116 3030.5054 3035.5285 3040.4403 3048.1199 3124.6097 3140.1420 3153.5936 3170.8827 3186.8642 3512.2957 3.2908 3.7558 3.6598 6.0620 3.8398 3.1178 4.1769 2.5917 3.1763 3.8977 3.1545 2.6051 2.8035 2.9810 6.7925 3.0041 5.7812 1.7908 3.3040 4.4971 3.8286 3.8895 2.0191 3.9807 1.8969 4.2482 1.8403 2.2903 1.8815 1.8015 2.3132 1.6013 1.8041 2.4009 1.4352 2.0567 1.9935 1.3843 3.6526 2.8691 1.3235 2.0541 2.3087 1.8733 1.3548 1.4975 2.4052 2.1009 1.6631 1.1584 1.4221 2.2255 1.3659 1.5526 1.3260 1.3897 1.9316 1.5538 1.6625 1.3001 1.3478 1.3684 1.5455 1.5379 1.5733 2.0834 2.2593 4.2124 2.9135 1.1114 1.0922 1.0975 1.0879 1.0942 2.6314 7.4423 5.6494 6.5834 5.7937 1.0794 1.0643 1.0637 1.0624 1.0616 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