Gaussian 09 GINC-KIMIK2080 CBGUSER 000035411 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25987.inp" -scrdir="/scratch/" chk=000035411.chk nprocshared=4 mem=3GB #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 000035411 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 3 7 8 4 10 11 5 12 13 6 14 15 6 16 17 18 19 9 20 21 22 23 24 25 26 27 1.5457 1.5457 1.5403 1.5409 1.5287 1.0984 1.0972 1.5286 1.0957 1.0982 1.5245 1.0963 1.0955 1.5246 1.0964 1.0961 1.0959 1.0971 1.5115 1.0972 1.0972 1.0959 1.0944 1.0945 1.0924 1.0928 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 6 6 16 4 4 4 5 5 18 1 1 1 9 9 20 1 1 1 22 22 23 7 7 7 25 25 26 1 1 1 1 1 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 3 7 8 7 8 8 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.8738 108.9514 110.5597 108.963 110.5562 107.883 113.4233 109.3749 110.209 108.1055 109.1558 106.306 113.4263 111.441 109.6284 106.9354 108.3137 106.826 111.6915 109.2323 110.405 109.2796 109.7838 106.2945 111.691 109.9194 109.4716 109.5798 109.4528 106.5922 111.8876 109.6749 109.3141 109.6922 109.3009 106.8383 110.8958 110.4255 110.4506 109.3879 109.0098 106.5628 111.2641 111.895 112.5761 106.8632 108.2346 105.6695 113.5594 113.3003 108.5431 109.2819 105.8368 105.7508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 6 14 15 6 14 15 6 14 15 6 16 17 6 16 17 6 16 17 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 25 26 27 25 26 27 25 26 27 51.6908 -69.0635 174.4111 170.9962 50.242 -66.2835 -70.6084 168.6373 52.1118 -51.691 -172.4364 69.514 -170.9893 68.2653 -49.7844 70.6104 -50.1351 -168.1847 -178.6581 59.9193 -57.6954 -58.7872 179.7902 62.1755 61.2786 -60.1441 -177.7588 -68.3608 51.1035 169.9417 169.7405 -70.7952 48.043 50.6839 170.1481 -71.0136 -53.786 -174.7912 68.6683 67.6819 -53.3233 -169.8638 -177.0861 61.9087 -54.6319 53.7828 -68.0707 175.1678 177.0384 55.1849 -61.5766 -68.1575 169.989 53.2275 54.1387 176.0973 -67.0762 175.1164 -62.925 53.9015 -68.6705 53.2881 170.1146 -54.1369 -176.0855 67.0856 67.9121 -54.0365 -170.8654 -175.5328 62.5186 -54.3103 -61.5527 63.8997 -178.9579 60.4777 -174.0699 -56.9274 176.6376 -57.91 59.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4032 LenP2D= 14540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00242 0.00301 0.00543 0.00561 0.00638 0.01844 0.02217 0.03341 0.03811 0.03863 0.04238 0.04503 0.04762 0.04790 0.04848 0.04916 0.05205 0.05333 0.05411 0.05457 0.05484 0.05727 0.05835 0.06377 0.07077 0.08080 0.08151 0.08172 0.08416 0.08444 0.08686 0.08988 0.09213 0.12058 0.12247 0.12676 0.13398 0.15372 0.15688 0.15954 0.16004 0.16024 0.16127 0.16345 0.16800 0.20888 0.24403 0.26980 0.27640 0.28205 0.28669 0.29141 0.29724 0.30094 0.30861 0.32122 0.33594 0.33840 0.33883 0.33973 0.33991 0.34020 0.34048 0.34079 0.34114 0.34128 0.34131 0.34172 0.34222 0.34259 0.34399 0.34581 0.34894 0.35425 RFO step: Lambda=-2.96125617D-08. 1 2 0.00074074 0.00000090 0.00000087 0.00000005 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 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 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 2.95375 2.95089 2.95306 2.93364 2.92432 2.09996 2.09661 2.92544 2.09335 2.10047 2.92277 2.09356 2.09519 2.92218 2.09551 2.09370 2.09304 2.09843 2.91992 2.09891 2.09827 2.09207 2.08640 2.08906 2.08821 2.08855 2.08992 1.89642 1.87376 1.92156 1.92177 1.93288 1.91644 1.99354 1.88880 1.90522 1.89170 1.92038 1.85916 1.98502 1.91489 1.89051 1.91291 1.89420 1.86206 1.94116 1.91133 1.92271 1.92366 1.90688 1.85625 1.94358 1.91853 1.91140 1.90785 1.92291 1.85763 1.93454 1.92697 1.90481 1.92716 1.90395 1.86484 2.03545 1.88585 1.88556 1.89822 1.89751 1.85299 1.93069 1.95441 1.94293 1.87668 1.88365 1.87228 1.95165 1.95126 1.92633 1.88331 1.87354 1.87422 0.90724 -1.20132 3.06510 2.98524 0.87669 -1.14008 -1.21235 2.96228 0.94551 -0.91061 -3.06000 1.19682 -2.95823 1.17557 -0.85080 1.20204 -0.94735 -2.97372 3.12431 0.98101 -1.01676 -1.09724 3.04265 1.04488 1.03544 -1.10786 -3.10563 -1.12253 0.97053 3.06641 3.06295 -1.12717 0.96871 0.93690 3.02997 -1.15735 -0.95622 -3.08667 1.16078 1.15072 -0.97973 -3.01546 -3.10590 1.04684 -0.98890 0.96971 -1.14730 3.10086 3.12018 1.00317 -1.03185 -1.13565 3.03053 0.99550 0.95913 3.10027 -1.13815 3.08241 -1.05963 0.98514 -1.16711 0.97403 3.01880 -0.96855 -3.10958 1.12923 1.15468 -0.98635 -3.03072 -3.09303 1.04912 -0.99525 -1.06543 1.04851 3.13343 1.07144 -3.09780 -1.01288 3.08186 -1.08738 0.99754 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00006 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00005 0.00005 0.00003 -0.00003 -0.00004 0.00003 -0.00004 -0.00006 0.00004 -0.00001 0.00006 -0.00001 -0.00002 0.00012 -0.00007 0.00004 -0.00011 0.00002 -0.00001 0.00004 -0.00002 0.00006 -0.00002 -0.00001 -0.00005 0.00004 0.00007 0.00001 0.00005 -0.00007 -0.00011 -0.00006 -0.00011 -0.00006 -0.00002 -0.00006 -0.00001 -0.00003 -0.00008 -0.00003 0.00013 0.00020 0.00020 0.00008 0.00015 0.00015 0.00012 0.00019 0.00020 -0.00045 -0.00034 -0.00031 -0.00041 -0.00029 -0.00026 -0.00046 -0.00034 -0.00031 -0.00011 -0.00013 -0.00016 -0.00011 -0.00013 -0.00017 -0.00009 -0.00011 -0.00015 -0.00005 -0.00010 -0.00006 -0.00001 -0.00007 -0.00003 0.00000 -0.00006 -0.00002 -0.00004 -0.00004 0.00001 -0.00009 -0.00009 -0.00004 -0.00010 -0.00010 -0.00005 0.00008 0.00015 0.00014 0.00012 0.00018 0.00018 0.00007 0.00014 0.00013 -0.00006 -0.00012 -0.00012 -0.00002 -0.00008 -0.00008 -0.00008 -0.00013 -0.00013 -0.00088 -0.00073 -0.00082 -0.00097 -0.00082 -0.00092 -0.00103 -0.00089 -0.00098 -0.00010 -0.00008 -0.00008 0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00007 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00005 0.00007 -0.00006 0.00011 -0.00009 0.00002 -0.00005 0.00006 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 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-0.00190 -0.00183 -0.00180 -0.00179 -0.00002 -0.00003 -0.00008 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00005 0.00002 -0.00001 0.00005 0.00009 0.00008 -0.00004 0.00012 -0.00007 -0.00002 -0.00007 0.00007 -0.00003 -0.00007 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00002 0.00008 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00010 0.00004 0.00007 -0.00004 -0.00002 0.00006 0.00006 0.00008 -0.00005 -0.00005 -0.00003 -0.00002 -0.00006 0.00016 -0.00006 0.00009 -0.00002 -0.00012 -0.00023 -0.00026 -0.00020 -0.00029 -0.00032 -0.00026 -0.00034 -0.00037 -0.00030 0.00010 0.00013 0.00009 0.00014 0.00017 0.00013 0.00029 0.00032 0.00028 0.00028 0.00038 0.00024 0.00032 0.00041 0.00028 0.00021 0.00030 0.00017 -0.00015 -0.00012 -0.00013 -0.00032 -0.00029 -0.00030 -0.00017 -0.00014 -0.00015 0.00027 0.00022 0.00029 0.00028 0.00023 0.00030 0.00029 0.00024 0.00031 0.00002 -0.00005 -0.00003 -0.00003 -0.00009 -0.00008 -0.00001 -0.00008 -0.00007 -0.00014 -0.00022 -0.00021 -0.00009 -0.00016 -0.00015 -0.00018 -0.00025 -0.00024 0.00000 0.00004 0.00005 0.00003 0.00008 0.00008 0.00002 0.00007 0.00008 -0.00287 -0.00268 -0.00277 -0.00291 -0.00273 -0.00281 -0.00287 -0.00268 -0.00277 2.95373 2.95086 2.95297 2.93365 2.92430 2.09996 2.09664 2.92545 2.09339 2.10044 2.92278 2.09359 2.09521 2.92218 2.09553 2.09373 2.09304 2.09845 2.91987 2.09896 2.09826 2.09208 2.08645 2.08908 2.08820 2.08860 2.09002 1.89650 1.87372 1.92168 1.92170 1.93287 1.91637 1.99361 1.88877 1.90515 1.89170 1.92041 1.85916 1.98500 1.91486 1.89056 1.91292 1.89418 1.86209 1.94124 1.91134 1.92271 1.92365 1.90685 1.85619 1.94361 1.91852 1.91140 1.90790 1.92285 1.85763 1.93454 1.92696 1.90483 1.92710 1.90400 1.86484 2.03535 1.88590 1.88562 1.89818 1.89749 1.85305 1.93076 1.95449 1.94288 1.87663 1.88362 1.87226 1.95159 1.95142 1.92628 1.88340 1.87352 1.87410 0.90700 -1.20158 3.06490 2.98495 0.87636 -1.14034 -1.21269 2.96191 0.94520 -0.91051 -3.05987 1.19692 -2.95809 1.17574 -0.85066 1.20232 -0.94704 -2.97344 3.12460 0.98139 -1.01651 -1.09691 3.04306 1.04516 1.03565 -1.10756 -3.10546 -1.12268 0.97041 3.06628 3.06263 -1.12745 0.96841 0.93673 3.02983 -1.15749 -0.95596 -3.08645 1.16107 1.15100 -0.97949 -3.01516 -3.10561 1.04708 -0.98858 0.96973 -1.14734 3.10083 3.12015 1.00308 -1.03193 -1.13566 3.03045 0.99544 0.95899 3.10005 -1.13836 3.08233 -1.05979 0.98498 -1.16728 0.97378 3.01856 -0.96855 -3.10953 1.12929 1.15470 -0.98628 -3.03064 -3.09301 1.04919 -0.99517 -1.06829 1.04583 3.13067 1.06853 -3.10053 -1.01570 3.07899 -1.09007 0.99477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004156 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282941e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 3 7 8 4 10 11 5 12 13 6 14 15 6 16 17 18 19 9 20 21 22 23 24 25 26 27 1.5631 1.5615 1.5627 1.5524 1.5475 1.1113 1.1095 1.5481 1.1078 1.1115 1.5467 1.1079 1.1087 1.5464 1.1089 1.1079 1.1076 1.1104 1.5452 1.1107 1.1104 1.1071 1.1041 1.1055 1.105 1.1052 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 6 6 16 4 4 4 5 5 18 1 1 1 9 9 20 1 1 1 22 22 23 7 7 7 25 25 26 1 1 1 1 1 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 3 7 8 7 8 8 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.6568 107.3584 110.0976 110.1093 110.7461 109.8038 114.2217 108.2203 109.161 108.3862 110.0298 106.5221 113.7331 109.7152 108.3183 109.6018 108.5298 106.6884 111.22 109.5114 110.1633 110.2176 109.256 106.3553 111.3592 109.9237 109.515 109.3117 110.1745 106.4345 110.8412 110.407 109.1373 110.4182 109.0884 106.8475 116.6228 108.0513 108.0344 108.7602 108.7192 106.1682 110.6207 111.9797 111.3215 107.5261 107.925 107.2739 111.8212 111.7991 110.3708 107.9057 107.346 107.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 6 14 15 6 14 15 6 14 15 6 16 17 6 16 17 6 16 17 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 25 26 27 25 26 27 25 26 51.9809 -68.8304 175.6172 171.0417 50.2304 -65.322 -69.4627 169.726 54.1736 -52.174 -175.3249 68.573 -169.494 67.3551 -48.747 68.8715 -54.2794 -170.3815 179.0099 56.2078 -58.256 -62.867 174.3309 59.8672 59.3265 -63.4757 -177.9394 -64.3163 55.6075 175.6922 175.4944 -64.5818 55.5029 53.6805 173.6043 -66.311 -54.7876 -176.8533 66.5077 65.9315 -56.1342 -172.7731 -177.9549 59.9794 -56.6595 55.5604 -65.7352 177.6664 178.7732 57.4776 -59.1207 -65.0679 173.6365 57.0382 54.9541 177.6325 -65.211 176.6092 -60.7124 56.4441 -66.8704 55.8079 172.9645 -55.4939 -178.1657 64.7004 66.158 -56.5138 -173.6477 -177.2178 60.1104 -57.0235 -61.0445 60.0753 179.5325 61.389 -177.4911 -58.034 176.5777 -62.3025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545679 0.000000 1.545707 2.530362 0.000000 2.569941 1.528691 2.954453 0.000000 2.569962 2.954498 1.528635 2.526166 0.000000 2.995007 2.526646 2.526616 1.524548 1.524577 0.000000 1.540276 2.511566 2.511770 3.894606 3.894716 4.348949 0.000000 1.540950 2.537037 2.537006 3.156868 3.156866 3.746914 2.490913 0.000000 2.513503 3.862885 2.942178 5.073982 4.414749 5.275616 1.511469 2.944459 0.000000 2.173049 1.098421 2.835879 2.141746 3.378071 2.809902 2.659832 3.477854 4.082702 0.000000 2.182839 1.097236 3.486562 2.154442 3.946605 3.468021 2.802887 2.719876 4.199372 1.757053 0.000000 2.197248 3.493064 1.095681 3.936458 2.124386 3.447537 2.836961 2.724357 2.669997 3.855974 4.338148 0.000000 2.176129 2.843292 1.098153 3.385947 2.144204 2.816840 2.660627 3.479000 3.155023 2.709903 3.851271 1.761546 0.000000 3.504049 2.154721 3.933754 1.096290 3.466370 2.151693 4.654368 4.141208 5.959554 2.418378 2.489417 4.963881 4.181625 0.000000 2.895245 2.169070 3.404215 1.095524 2.841286 2.157553 4.315875 2.907865 5.361986 3.053905 2.460205 4.207782 4.090108 1.753845 0.000000 2.883736 3.393079 2.163527 2.832416 1.096404 2.155638 4.305583 2.894418 4.683319 4.074639 4.209808 2.421126 3.052229 3.829532 2.710293 0.000000 3.506190 3.936799 2.157613 3.467908 1.096128 2.153812 4.657867 4.140307 4.993973 4.177745 4.974874 2.456346 2.424542 4.282931 3.836199 1.757830 0.000000 3.985362 3.471521 3.471621 2.156422 2.156668 1.095865 5.402558 4.496535 6.278688 3.804574 4.289092 4.262131 3.810841 2.500153 2.445973 2.448093 2.500238 0.000000 3.408270 2.821049 2.820914 2.152726 2.152583 1.097086 4.503769 4.478529 5.489496 2.660480 3.812530 3.798204 2.668248 2.437210 3.055653 3.055256 2.442184 1.760976 0.000000 2.180790 2.751180 3.476080 4.224405 4.727796 4.993071 1.097190 2.729309 2.142287 2.964253 2.593420 3.832371 3.690384 4.857513 4.536678 5.031355 5.591507 6.012026 5.198513 0.000000 2.181120 2.733371 2.770560 4.119302 4.144000 4.434593 1.097207 3.459084 2.137470 2.418399 3.148047 3.237692 2.464603 4.728976 4.772786 4.787066 4.770379 5.528742 4.316415 1.758989 0.000000 2.190970 2.864225 3.493210 3.676467 4.184331 4.568035 2.666344 1.095880 3.196260 3.787431 2.612026 3.707263 4.316099 4.502276 3.361708 3.935936 5.199036 5.314234 5.258172 2.444573 3.689611 0.000000 2.197742 2.736705 2.892757 2.794896 2.947670 3.387708 3.461136 1.094424 3.990808 3.791028 2.936804 3.172762 3.915036 3.770051 2.222204 2.411744 3.959912 3.914223 4.307179 3.695419 4.326547 1.759135 0.000000 2.206216 3.502259 2.725726 4.074156 3.430843 4.376211 2.851500 1.094486 2.711362 4.344271 3.778414 2.454700 3.701001 5.114617 3.811644 3.043291 4.238194 5.082780 5.102365 3.228984 3.854417 1.774675 1.744335 0.000000 2.817438 4.242760 3.363207 5.336684 4.669189 5.623337 2.190392 2.633703 1.092410 4.700352 4.452599 2.927267 3.862708 6.285333 5.403841 4.681959 5.309925 6.541654 6.024756 2.529697 3.077032 2.773070 3.664299 2.124322 0.000000 2.832422 4.236317 2.645334 5.265381 4.098000 5.146379 2.187527 3.414293 1.092752 4.370799 4.801471 2.120864 2.716403 6.193174 5.622449 4.448465 4.455961 6.116017 5.286151 3.077554 2.504448 3.939773 4.331684 3.031006 1.782091 0.000000 3.457069 4.639565 3.937808 5.970848 5.444396 6.231767 2.131278 3.918581 1.096935 4.705290 4.854707 3.684448 3.960046 6.776080 6.312894 5.769099 5.980549 7.267397 6.341891 2.434456 2.443798 3.968430 4.995746 3.705628 1.746613 1.745894 0.000000 2.7353776 1.1595632 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AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563056 0.000000 1.561544 2.538340 0.000000 2.612004 1.547484 2.980751 0.000000 2.604003 2.972299 1.548074 2.546607 0.000000 3.048808 2.553329 2.555680 1.546665 1.546353 0.000000 1.562690 2.518455 2.560930 3.933510 3.957233 4.406200 0.000000 1.552417 2.553574 2.562388 3.183383 3.179671 3.793160 2.548690 0.000000 2.644528 3.957378 3.163204 5.237469 4.660209 5.490967 1.545153 3.117241 0.000000 2.182707 1.111250 2.825500 2.171267 3.388621 2.826923 2.640727 3.498693 4.129647 0.000000 2.193739 1.109481 3.502616 2.191293 3.980028 3.515093 2.783208 2.736778 4.232234 1.779626 0.000000 2.198322 3.505634 1.107754 3.988340 2.185012 3.511824 2.859328 2.757404 2.880410 3.840313 4.353200 0.000000 2.182873 2.824414 1.111519 3.389917 2.173864 2.824701 2.686681 3.506745 3.341109 2.657336 3.837271 1.780383 0.000000 3.555594 2.183407 3.979601 1.107864 3.509662 2.191770 4.693356 4.168808 6.107545 2.473679 2.523168 5.031213 4.205385 0.000000 2.922677 2.192443 3.415061 1.108729 2.838925 2.180028 4.354000 2.912067 5.525217 3.093870 2.512329 4.247887 4.090521 1.774377 0.000000 2.903542 3.395017 2.190011 2.833673 1.108897 2.180600 4.365296 2.894717 4.939858 4.079015 4.225065 2.506979 3.094536 3.847186 2.676188 0.000000 3.550015 3.975982 2.184027 3.509688 1.107936 2.190999 4.734027 4.164916 5.253845 4.212082 5.027209 2.510816 2.482539 4.354975 3.848241 1.775488 0.000000 4.060348 3.516523 3.518600 2.193985 2.193854 1.107588 5.479936 4.570888 6.525928 3.835303 4.359832 4.354959 3.832690 2.542660 2.497024 2.502307 2.538047 0.000000 3.440221 2.831507 2.829144 2.179756 2.178848 1.110439 4.525488 4.512287 5.654777 2.651699 3.840821 3.831743 2.644027 2.497217 3.091520 3.091991 2.499234 1.781219 0.000000 2.179749 2.687087 3.509855 4.190350 4.757881 4.992295 1.110696 2.790973 2.173712 2.876948 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3.177868 4.059134 6.440115 5.583539 4.981067 5.602318 6.829633 6.217603 2.544732 3.107828 2.944433 3.872181 2.295901 0.000000 2.937321 4.343351 2.868361 5.445089 4.352556 5.382899 2.208468 3.522709 1.105213 4.447448 4.852181 2.318134 2.944234 6.374918 5.783792 4.700249 4.733368 6.382075 5.489159 3.108769 2.549660 4.049470 4.441811 3.091898 1.787058 0.000000 3.583593 4.709134 4.144137 6.102272 5.673276 6.413446 2.190954 4.113748 1.105940 4.715369 4.863395 3.895941 4.127491 6.882225 6.457013 6.020147 6.230606 7.479931 6.463973 2.501664 2.495209 4.178338 5.194105 3.870672 1.781269 1.781856 0.000000 2.7008002 1.0967428 0.9927572 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4024 LenP2D= 14458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.97D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.937715170039 -353.018626313077 -0.080911143038 -353.244405229932 -0.225778916854 -353.245671982311 -0.001266752379 -353.247264924306 -0.001592941996 -353.247279269668 -0.000014345362 -353.247279694101 -0.000000424433 -353.247450127092 -0.000170432991 -353.247450503222 -0.000000376130 -353.247450506522 -0.000000003300 -353.247450514265 -0.000000007742 -353.247450514783 -0.000000000518 -353.247450514798 -0.000000000016 -353.247450514796 0.000000000002 -353.247450515 14 3.517525065934e+02 -1.828563625895e+03 6.185808718069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33117690. IVT= 67744 IEndB= 67744 NGot= 402653184 MDV= 370573440 LenX= 370573440 LenY= 370557123 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84332548e-02 -1.42057376e-03 2.57968797e-02 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 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 0.002778832 -0.003141810 0.000258252 -0.001272667 0.000965994 -0.001843353 -0.005549803 0.002167586 -0.002629013 -0.002800217 -0.003623859 0.001391350 -0.001967859 0.000908544 0.000448106 -0.005297427 0.001297641 -0.001139417 -0.005391837 0.003051483 -0.002909691 -0.007489832 -0.000518523 -0.004561895 0.024107814 0.001602866 0.008168932 0.001612762 0.001318910 0.007924827 0.004434557 -0.006396351 -0.002110538 0.007375578 0.002423561 -0.001869946 0.001474869 -0.000188787 0.008322376 -0.004811926 -0.005895064 0.002259518 -0.000462607 -0.000893418 -0.008187245 -0.000217818 -0.000252965 -0.007950876 -0.001875821 0.007584326 0.001064230 -0.007872512 0.001343732 -0.001596373 -0.000400937 0.000789699 0.008366554 0.000766472 -0.007558500 -0.002029942 -0.002851622 0.000380299 0.007512480 0.003952433 -0.005775979 -0.000474210 -0.006736789 -0.000846231 -0.002984353 0.004485939 0.004612509 -0.001047756 -0.000890295 0.000343629 -0.006902282 -0.003372961 0.005801191 -0.000074396 0.008273675 0.000499518 0.002594660 0.024107814 0.004972475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -353.254998690204 -353.255003556353 -0.000004866149 -353.255003552073 0.000000004280 -353.255003564626 -0.000000012553 -353.255003564799 -0.000000000172 -353.255003564810 -0.000000000011 -353.255003564811 -0.000000000002 -353.255003565 7 3.511716504988e+02 -1.812551666848e+03 6.109241197032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33115552. IVT= 67744 IEndB= 67744 NGot= 402653184 MDV= 370573440 LenX= 370573440 LenY= 370557123 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= 8001 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 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 -9.898829 -9.881789 -9.881346 -9.881246 -9.881111 -9.879197 -9.878747 -9.874771 -9.871520 -0.751535 -0.696710 -0.656866 -0.644708 -0.601839 -0.555386 -0.534563 -0.499547 -0.457555 -0.415786 -0.394630 -0.390507 -0.379504 -0.364421 -0.356474 -0.342755 -0.326103 -0.319887 -0.317378 -0.296348 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57.396405 57.383906 57.375992 57.387194 57.384588 3.511716504988D+02 PT780.100S Fri May 5 15:30:30 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 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 0.515272 -0.483017 -0.511039 -0.431591 -0.434758 -0.390929 -0.454309 -0.828496 -0.765487 0.197147 0.201890 0.213278 0.201605 0.199062 0.205116 0.208832 0.197840 0.205270 0.190355 0.207604 0.207959 0.215973 0.224426 0.223004 0.233772 0.236661 0.214560 0.00000 -9.87920 -9.87875 -9.87477 -9.87152 -0.75153 -0.69671 -0.65687 -0.64471 -0.60184 -0.55539 -0.53456 -0.49955 -0.45756 -0.41579 -0.39463 -0.39051 -0.37950 -0.36442 -0.35647 -0.34276 -0.32610 -0.31989 -0.31738 -0.29635 -0.29214 -0.28528 -0.28139 -0.27330 -0.25590 -0.24310 -0.23985 0.08320 0.09841 0.10151 0.11202 0.11461 0.11834 0.12407 0.13577 0.14149 0.14730 0.15442 0.16362 0.17127 0.17547 0.18777 0.19294 0.19749 0.20011 0.20882 0.21290 0.22021 0.22354 0.22706 0.23140 0.23797 0.25638 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-0.34044 -0.89175 0.08305 -0.33146 -0.05333 -0.39964 0.43251 -0.01703 0.49830 0.47420 -0.06625 -0.19689 -0.24471 0.05507 -0.44568 0.09894 -0.33016 -0.10336 -0.32156 -0.26757 0.24673 -0.06396 0.57206 -0.33416 -0.09608 -0.61294 -0.52574 -0.79967 -0.28410 -0.13417 0.11361 -0.46497 -0.53475 -0.25944 1.07871 -0.19483 0.05809 -0.51373 -0.55896 -0.12846 -1.11966 -0.19644 0.14610 0.55803 0.32661 0.13645 -0.17725 1.35450 -0.71414 0.77079 -1.21280 0.87098 0.03456 0.16808 -0.02842 -0.69504 -1.26262 0.10306 -0.60134 0.12402 0.09813 0.32671 0.32743 -0.14420 -0.06836 0.03788 -0.09179 -0.07154 -0.00474 0.06777 -0.04836 0.02990 -0.01021 1 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17441 0.81405 0.72384 0.49642 0.85621 0.85272 0.84642 -0.06033 -0.05934 -0.08783 1.17432 0.81416 0.72173 0.65028 0.86184 0.88845 0.89770 0.07240 0.17500 0.19211 1.17431 0.81417 0.72125 0.65639 0.87193 0.87673 0.90234 0.10807 0.13559 0.21269 1.17430 0.81424 0.72162 0.63200 0.86953 0.87661 0.90761 0.10556 0.11290 0.20400 1.17430 0.81423 0.72152 0.63500 0.85771 0.89352 0.90231 0.06746 0.15276 0.19745 1.17431 0.81428 0.72372 0.62113 0.89364 0.85527 0.90100 0.15457 0.06154 0.18299 1.17433 0.81417 0.72363 0.64429 0.85955 0.89052 0.89385 0.07155 0.15736 0.18238 1.17425 0.81427 0.72231 0.72521 0.91814 0.91369 0.87389 0.24705 0.25140 0.15467 1.17424 0.81434 0.72210 0.69892 0.88854 0.90121 0.91529 0.18454 0.20653 0.23297 0.51364 0.29780 0.51469 0.29127 0.51603 0.28212 0.51363 0.29755 0.51491 0.29079 0.51516 0.28633 0.51498 0.28409 0.51495 0.29115 0.51558 0.28364 0.51336 0.30250 0.51417 0.29032 0.51461 0.28983 0.51129 0.27911 0.51357 0.26882 0.51231 0.27050 0.51263 0.26502 0.51273 0.26321 0.51092 0.27645 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 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 0.443432 -0.448002 -0.473486 -0.418367 -0.416255 -0.382454 -0.411638 -0.794883 -0.738696 0.188562 0.194044 0.201848 0.188817 0.194303 0.198514 0.200931 0.193903 0.200780 0.184140 0.195503 0.195556 0.209604 0.217610 0.217192 0.222351 0.224064 0.212628 0.00000 -1.65820541e-02 -9.62108894e-03 2.97854589e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0421 -0.0245 0.0757 0.0900 -59.7539 -59.2854 -58.9660 -0.2248 0.0418 0.1106 -0.4188 0.0497 0.3691 -0.2248 0.0418 0.1106 -7.9078 -2.8204 6.0651 -1.4546 -2.0373 0.7678 -2.9567 -0.1774 0.8073 0.0421 -1228.5334 -421.9877 -293.3356 -9.7548 4.0259 -6.7060 2.5482 -0.6359 -1.1798 -275.9160 -249.4339 -122.1871 -1.7024 -4.6563 -0.0438 0 -353.2550036 4.289E-9 1.63E-5 -0.3113748,0.0369452,0.2744296,-0.1671267,0.0311101,0.0822068 C01 [X(C9H18)] -0.0165821 -0.0096211 0.0297855 @ -0.000024364 0.000020253 0.000026853 0.000024295 0.000017406 0.000005579 0.000033247 -0.000017828 -0.000005429 0.000005058 0.000004161 0.000007970 -0.000036526 -0.000016318 -0.000036579 0.000020289 -0.000006796 0.000001013 -0.000000084 -0.000000527 0.000021578 0.000006714 -0.000012307 -0.000007554 -0.000028655 0.000016416 -0.000006012 -0.000005128 0.000013954 0.000005233 0.000004025 -0.000001320 0.000020953 0.000001697 0.000003826 -0.000021511 -0.000016944 0.000012160 -0.000026283 -0.000003524 -0.000004982 0.000018366 0.000008198 -0.000022397 0.000014345 0.000008635 -0.000015086 -0.000013525 -0.000014520 -0.000005109 -0.000023962 -0.000000331 -0.000009894 -0.000029885 -0.000012689 0.000005079 -0.000014906 0.000001687 0.000007056 0.000010472 0.000001809 0.000020387 0.000003461 0.000012305 -0.000015887 0.000017291 0.000018588 -0.000027342 -0.000000440 0.000012125 -0.000012446 0.000006287 0.000000567 -0.000009517 0.000012800 -0.000013345 0.000031692 -0.000015401 -0.000003127 0.000025365 0.000029284 108.0963 AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000035411 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28075.inp" -scrdir="/scratch/" chk=000035411-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035411 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 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 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 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 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| 0.000140 0.000030 0.010188 0.002478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.722067e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.2008892568 126 288 126 36 36 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 27 27 27 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 0 108.0963 AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563056 0.000000 1.561544 2.538340 0.000000 2.612005 1.547484 2.980751 0.000000 2.604004 2.972299 1.548074 2.546607 0.000000 3.048809 2.553329 2.555681 1.546665 1.546353 0.000000 1.562689 2.518455 2.560929 3.933510 3.957233 4.406200 0.000000 1.552417 2.553574 2.562388 3.183383 3.179671 3.793160 2.548691 0.000000 2.644528 3.957378 3.163204 5.237469 4.660209 5.490967 1.545153 3.117242 0.000000 2.182707 1.111249 2.825500 2.171267 3.388621 2.826923 2.640727 3.498692 4.129647 0.000000 2.193739 1.109481 3.502616 2.191293 3.980028 3.515093 2.783208 2.736778 4.232234 1.779625 0.000000 2.198322 3.505634 1.107754 3.988341 2.185012 3.511824 2.859328 2.757404 2.880411 3.840313 4.353200 0.000000 2.182872 2.824414 1.111518 3.389917 2.173864 2.824701 2.686680 3.506744 3.341109 2.657336 3.837271 1.780383 0.000000 3.555595 2.183408 3.979602 1.107864 3.509662 2.191770 4.693357 4.168808 6.107546 2.473679 2.523168 5.031214 4.205385 0.000000 2.922677 2.192443 3.415062 1.108729 2.838926 2.180028 4.353999 2.912066 5.525216 3.093869 2.512328 4.247887 4.090520 1.774377 0.000000 2.903543 3.395017 2.190011 2.833673 1.108897 2.180600 4.365296 2.894717 4.939859 4.079015 4.225065 2.506980 3.094536 3.847187 2.676188 0.000000 3.550016 3.975982 2.184028 3.509688 1.107936 2.190998 4.734027 4.164916 5.253846 4.212083 5.027209 2.510816 2.482540 4.354976 3.848241 1.775488 0.000000 4.060349 3.516523 3.518601 2.193985 2.193855 1.107588 5.479936 4.570888 6.525929 3.835303 4.359832 4.354960 3.832690 2.542660 2.497025 2.502307 2.538047 0.000000 3.440221 2.831506 2.829144 2.179756 2.178848 1.110439 4.525487 4.512286 5.654777 2.651699 3.840821 3.831743 2.644027 2.497217 3.091520 3.091991 2.499234 1.781220 0.000000 2.179748 2.687087 3.509855 4.190350 4.757881 4.992295 1.110696 2.790973 2.173712 2.876948 2.485603 3.872188 3.693054 4.804172 4.516586 5.062216 5.641829 6.031511 5.158905 0.000000 2.179278 2.704265 2.771340 4.108790 4.152615 4.426991 1.110358 3.499560 2.172927 2.350091 3.111775 3.219654 2.433826 4.724489 4.770474 4.800669 4.797884 5.534187 4.268271 1.775774 0.000000 2.201398 2.838548 3.528472 3.641139 4.193677 4.573243 2.745947 1.107074 3.364314 3.782462 2.567403 3.765166 4.349892 4.453850 3.300545 3.918100 5.220273 5.340641 5.255925 2.531333 3.759607 0.000000 2.216302 2.787260 2.870806 2.838773 2.908216 3.410999 3.525230 1.104075 4.168576 3.840206 3.026841 3.160211 3.904117 3.824684 2.250556 2.330124 3.911013 3.967629 4.328026 3.770830 4.360858 1.783468 0.000000 2.209095 3.526667 2.788757 4.149898 3.531023 4.490295 2.859177 1.105485 2.841551 4.359344 3.782966 2.523282 3.760281 5.187706 3.873371 3.149521 4.334986 5.239384 5.190021 3.253857 3.862312 1.789146 1.779306 0.000000 2.944760 4.337010 3.599834 5.514247 4.947129 5.867762 2.208609 2.826254 1.105034 4.750674 4.476776 3.177867 4.059133 6.440115 5.583538 4.981067 5.602318 6.829633 6.217602 2.544733 3.107828 2.944434 3.872181 2.295902 0.000000 2.937321 4.343351 2.868361 5.445090 4.352556 5.382900 2.208468 3.522710 1.105214 4.447448 4.852181 2.318134 2.944233 6.374919 5.783792 4.700250 4.733368 6.382075 5.489158 3.108770 2.549660 4.049471 4.441811 3.091899 1.787058 0.000000 3.583592 4.709134 4.144136 6.102272 5.673275 6.413445 2.190954 4.113748 1.105939 4.715369 4.863395 3.895941 4.127491 6.882225 6.457013 6.020147 6.230606 7.479931 6.463972 2.501664 2.495209 4.178338 5.194105 3.870672 1.781269 1.781856 0.000000 C9H18 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 0 108.0963 AuxInfo=1/0/N:9,8,7,6,4,5,2,3,1/E:(5,6)(7,8)/rA:27CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7008000 1.0967429 0.9927572 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= 4095 NPrTT= 19944 LenC2= 4024 LenP2D= 14458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.97D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.968895728035 -353.044085712701 -0.075189984667 -353.252403572821 -0.208317860119 -353.253179534789 -0.000775961968 -353.254773430956 -0.001593896167 -353.254787933309 -0.000014502353 -353.254788376631 -0.000000443322 -353.254997618864 -0.000209242233 -353.254998098324 -0.000000479460 -353.254998103663 -0.000000005338 -353.254998113599 -0.000000009936 -353.254998114405 -0.000000000806 -353.254998114423 -0.000000000019 -353.254998114428 -0.000000000005 -353.254998114 14 3.511716873144e+02 -1.812551695668e+03 6.109241209829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33115768. IVT= 67960 IEndB= 67960 NGot= 402653184 MDV= 370573224 LenX= 370573224 LenY= 370556907 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33124243. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.86D-15 1.19D-09 XBig12= 7.92D+01 1.75D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.86D-15 1.19D-09 XBig12= 3.28D+00 2.98D-01. 81 vectors produced by pass 2 Test12= 3.86D-15 1.19D-09 XBig12= 5.51D-03 7.33D-03. 81 vectors produced by pass 3 Test12= 3.86D-15 1.19D-09 XBig12= 1.14D-06 1.03D-04. 27 vectors produced by pass 4 Test12= 3.86D-15 1.19D-09 XBig12= 2.22D-11 4.27D-07. 3 vectors produced by pass 5 Test12= 3.86D-15 1.19D-09 XBig12= 1.13D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.383 -0.258 89.705 -0.151 0.088 85.116 147.217 0.291 144.106 -0.062 -0.557 145.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.300S Fri May 5 15:34:23 2017 -9.89883 -9.88179 -9.88135 -9.88125 -9.88111 -9.87920 -9.87874 -9.87477 -9.87152 -0.75153 -0.69671 -0.65687 -0.64471 -0.60184 -0.55539 -0.53456 -0.49955 -0.45755 -0.41579 -0.39463 -0.39051 -0.37950 -0.36442 -0.35647 -0.34276 -0.32610 -0.31989 -0.31738 -0.29635 -0.29214 -0.28528 -0.28139 -0.27330 -0.25590 -0.24310 -0.23985 0.08320 0.09841 0.10151 0.11202 0.11460 0.11834 0.12407 0.13577 0.14149 0.14731 0.15442 0.16362 0.17127 0.17547 0.18777 0.19294 0.19749 0.20011 0.20882 0.21290 0.22021 0.22354 0.22706 0.23140 0.23797 0.25638 0.25881 0.27944 0.29596 0.30437 0.30723 0.32580 0.33121 0.33982 0.36366 0.37745 0.38273 0.38891 0.40604 0.43368 0.43580 0.45295 0.47107 0.48801 0.49296 0.51027 0.53069 0.53531 0.56193 0.56563 0.61483 0.64047 0.72162 0.74908 0.81405 0.85978 0.91264 0.93294 0.97032 0.98712 1.00951 1.02366 1.03247 1.05830 1.07988 1.08467 1.11651 1.11860 1.13530 1.14285 1.16675 1.18517 1.20198 1.22560 1.23211 1.25867 1.32421 1.35700 1.40798 1.42866 1.47074 22.46769 22.57547 22.61364 22.62674 22.66742 22.68284 22.68781 22.70179 22.70738 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 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 0.443559 -0.448049 -0.473551 -0.418412 -0.416259 -0.382414 -0.411660 -0.794905 -0.738685 0.188575 0.194055 0.201848 0.188819 0.194310 0.198526 0.200932 0.193908 0.200774 0.184134 0.195506 0.195556 0.209606 0.217608 0.217188 0.222348 0.224060 0.212627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.443559 -0.065420 -0.082884 -0.025576 -0.021419 0.002494 -0.020599 -0.150504 -0.079651 0.00000 1.65540880e-02 -9.32909186e-03 -2.98881660e-02 1.05383092e+02 -2.58387352e-01 8.97047670e+01 -1.50668052e-01 8.77125537e-02 8.51157786e+01 -36.6139 -2.0998 -0.0005 -0.0004 0.0004 18.1145 90.5631 138.8239 184.9099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.2150 138.7912 184.8635 200.1976 237.5076 277.5486 306.1779 328.2331 345.1341 399.5469 409.3815 447.0152 475.8062 547.1905 682.0183 770.0843 778.6142 821.2065 841.0802 871.7237 880.3910 922.9607 959.4129 971.6002 979.6559 1014.2208 1047.1927 1056.0029 1066.3460 1092.7155 1104.3900 1143.8027 1160.5399 1189.4719 1227.4783 1256.9250 1257.9613 1272.8911 1313.8624 1319.8683 1330.4139 1335.4273 1341.8340 1345.0651 1354.4739 1386.6881 1393.2744 1453.1257 1456.1396 1461.5949 1465.8421 1467.1662 1478.5709 1481.8686 1486.5740 1488.8118 1498.7635 2945.2820 2949.4788 2953.8275 2960.8613 2971.0115 2972.4664 2975.9226 2981.3442 3000.2532 3008.2353 3017.9867 3022.2466 3026.5318 3038.7636 3062.9254 3069.4148 3076.0709 3079.8473 2.0565 2.1265 1.2346 2.3743 1.3695 1.3391 2.7111 1.9740 2.0602 2.3154 1.8130 3.0970 2.2660 1.7615 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