Gaussian 09 GINC-KIMIK2124 CBGUSER 000084164 EM64L-G09RevD.01 14-Jun-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 144.1284 0 1 AuxInfo=1/0/N:12,11,7,8,9,5,6,4,2,10,3,1/E:(3,4,5)(6,7)/CRV:1.3,10.3/rA:36CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;s4;s10;s10;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9841.inp" -scrdir="/scratch/" chk=000084164.chk nprocshared=8 mem=31GB #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 000084164 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 4 5 6 3 13 14 7 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 12 32 33 34 35 36 1.5624 1.5741 1.5387 1.5429 1.5625 1.0986 1.0996 1.5325 1.54 1.5504 1.5165 1.1002 1.0994 1.0946 1.0978 1.0912 1.0967 1.0917 1.0954 1.0957 1.0956 1.0957 1.091 1.0957 1.0965 1.0901 1.0993 1.0932 1.5028 1.3429 1.095 1.0922 1.0957 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 3 3 13 2 2 2 7 7 8 1 1 1 10 10 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 11 10 10 10 32 32 33 10 10 35 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 10 10 10 11 11 11 11 11 11 12 12 12 4 5 6 5 6 6 3 13 14 13 14 14 7 8 9 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 32 33 34 33 34 34 35 36 36 109.2771 112.7273 111.4149 106.2161 108.7495 108.2593 123.9555 106.3791 108.0858 105.1668 106.9968 104.7346 113.7565 112.2166 106.7662 109.5192 107.4805 106.7115 118.3106 107.6323 109.4633 108.3313 108.1183 104.0595 112.1555 110.5037 114.2264 107.1462 108.9788 103.2519 110.6277 113.0278 110.8877 106.2541 107.227 108.5471 111.8278 110.5306 111.2312 107.7323 107.7055 107.6351 113.3109 110.4676 110.9582 107.6589 106.8285 107.3512 113.4976 109.068 112.3678 104.0312 112.1387 104.9818 117.6604 121.3975 120.7576 110.4747 111.4206 111.8055 108.6716 107.1093 107.1799 121.2901 121.4827 117.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 15 15 16 16 4 4 4 12 12 12 4 4 11 11 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 3 13 14 3 13 14 3 13 14 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 8 9 7 8 9 7 8 9 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 11 12 32 33 34 32 33 34 35 36 35 36 177.9793 -60.2393 51.7767 -64.1647 57.6167 169.6327 57.7843 179.5656 -68.4183 61.8723 -61.2251 -173.7248 -59.9959 176.9066 64.407 -176.3111 60.5914 -51.9082 -38.3721 -157.8518 86.2583 81.2698 -38.2098 -154.0997 -162.0857 78.4347 -37.4552 170.105 -70.8847 51.2656 49.5995 168.6098 -69.2399 -65.3956 53.6146 175.7649 154.646 -80.3174 36.2629 32.3178 157.3544 -86.0653 -78.6851 46.3515 162.9317 -178.8051 61.1723 -58.3359 54.7298 -65.2928 175.1989 -60.8328 179.1446 59.6364 60.7601 -60.1303 -179.0666 -171.9047 67.2049 -51.7314 -55.853 -176.7435 64.3202 -72.1816 172.351 56.3737 165.4077 49.9402 -66.0371 48.0013 -67.4661 176.5566 91.6085 -93.2921 -145.6444 29.455 -33.4545 141.6449 48.7137 -72.1883 167.8979 -126.4186 112.6794 -7.2345 2.4641 -177.6651 177.4127 -2.7165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35304 LenC2= 6982 LenP2D= 23557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00232 0.00236 0.00247 0.00334 0.00381 0.00384 0.00421 0.00742 0.00856 0.01521 0.02793 0.02829 0.02873 0.04126 0.04263 0.04450 0.04880 0.04999 0.05170 0.05274 0.05308 0.05338 0.05416 0.05482 0.05500 0.05517 0.05525 0.05547 0.05588 0.05727 0.05948 0.06805 0.07004 0.07302 0.10068 0.10301 0.12917 0.13440 0.14159 0.14484 0.15289 0.15718 0.15743 0.15843 0.15937 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16033 0.16093 0.16106 0.16261 0.16539 0.18373 0.24153 0.25020 0.25670 0.26015 0.26704 0.27535 0.27923 0.28425 0.28631 0.28882 0.29715 0.31488 0.32913 0.33522 0.33618 0.33682 0.33733 0.33778 0.33902 0.34049 0.34059 0.34116 0.34136 0.34151 0.34161 0.34195 0.34216 0.34249 0.34348 0.34441 0.34632 0.34647 0.34895 0.35156 0.35276 0.35408 0.35596 0.37280 0.57690 RFO step: Lambda=-6.12996607D-08. 1 2 0.00120824 0.00000064 0.00000046 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.96554 2.99571 2.93637 2.93447 2.97283 2.09532 2.10109 2.94617 2.93973 2.93191 2.89031 2.09411 2.09753 2.08874 2.09255 2.08264 2.09256 2.08606 2.09018 2.09128 2.09161 2.09078 2.08299 2.09187 2.09225 2.08765 2.09251 2.08944 2.87509 2.57294 2.09460 2.08888 2.08619 2.07139 2.07263 1.87556 1.95323 1.97680 1.90754 1.84745 1.89927 2.16949 1.85161 1.86929 1.87183 1.83917 1.83872 1.84811 1.95416 1.99460 1.87218 1.88135 1.90724 2.06051 1.86609 1.86618 1.90464 1.89355 1.86363 1.94023 1.92687 1.94960 1.88808 1.88096 1.87556 1.92329 1.94775 1.94629 1.87472 1.88215 1.88688 1.93350 1.93798 1.93853 1.88336 1.88600 1.88233 1.96385 1.93335 1.92235 1.88323 1.87831 1.87983 1.95592 1.91699 1.94446 1.87426 1.88845 1.88084 2.04099 2.13143 2.10942 1.92576 1.95113 1.94964 1.85893 1.88459 1.89024 2.12550 2.12248 2.03519 2.87892 -1.22654 0.73083 -1.31000 0.86772 2.82509 0.84484 3.02256 -1.30325 1.13217 -1.02129 -3.01228 -0.99088 3.13884 1.14784 -3.03371 1.09601 -0.89499 -0.87768 -2.97319 1.22411 1.19776 -0.89775 -2.98363 -3.07562 1.11206 -0.97383 3.04273 -1.15919 0.95310 0.99214 3.07340 -1.09749 -1.05625 1.02501 3.13730 2.89016 -1.35816 0.82215 0.72124 2.75611 -1.34676 -1.23166 0.80321 2.98352 3.05549 0.96301 -1.13152 0.96601 -1.12647 3.06218 -1.08599 3.10471 1.01018 1.15960 -0.95006 -3.02791 -3.10329 1.07023 -1.00762 -1.06827 3.10525 1.02740 -1.21143 2.99000 0.90732 3.02271 0.94096 -1.14172 0.99351 -1.08824 3.11227 1.64420 -1.55273 -2.50497 0.58128 -0.48061 2.60564 1.05711 -1.00816 -3.12953 -2.02988 2.18803 0.06667 0.00872 -3.12718 3.09283 -0.04307 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00007 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 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0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00090 -0.00088 -0.00080 -0.00118 -0.00116 -0.00108 -0.00105 -0.00103 -0.00095 -0.00033 -0.00043 -0.00048 -0.00017 -0.00027 -0.00033 -0.00019 -0.00029 -0.00035 -0.00119 -0.00103 -0.00111 -0.00138 -0.00121 -0.00129 -0.00134 -0.00117 -0.00126 0.00015 0.00010 0.00013 0.00008 0.00003 0.00006 0.00024 0.00019 0.00022 -0.00040 -0.00056 -0.00048 -0.00043 -0.00060 -0.00052 -0.00042 -0.00059 -0.00051 -0.00053 -0.00053 -0.00057 -0.00047 -0.00047 -0.00051 -0.00040 -0.00040 -0.00045 -0.00022 -0.00030 -0.00022 -0.00031 -0.00039 -0.00030 -0.00035 -0.00043 -0.00035 0.00067 0.00072 0.00075 0.00061 0.00066 0.00068 0.00075 0.00081 0.00083 0.00001 0.00016 0.00012 0.00026 0.00016 0.00030 0.00016 0.00016 0.00018 0.00002 0.00002 0.00004 -0.00019 -0.00006 -0.00005 0.00008 2.96557 2.99581 2.93627 2.93448 2.97288 2.09538 2.10106 2.94620 2.93979 2.93196 2.89035 2.09413 2.09751 2.08876 2.09256 2.08262 2.09257 2.08607 2.09018 2.09131 2.09166 2.09082 2.08298 2.09190 2.09228 2.08770 2.09252 2.08944 2.87511 2.57299 2.09462 2.08891 2.08620 2.07141 2.07266 1.87553 1.95323 1.97688 1.90733 1.84754 1.89932 2.16961 1.85159 1.86931 1.87179 1.83902 1.83879 1.84810 1.95417 1.99470 1.87204 1.88138 1.90723 2.06046 1.86616 1.86614 1.90469 1.89349 1.86367 1.94008 1.92678 1.94987 1.88807 1.88096 1.87553 1.92320 1.94776 1.94626 1.87473 1.88223 1.88692 1.93352 1.93798 1.93860 1.88335 1.88592 1.88232 1.96399 1.93328 1.92222 1.88325 1.87831 1.87986 1.95594 1.91703 1.94451 1.87419 1.88848 1.88078 2.04090 2.13148 2.10946 1.92575 1.95112 1.94962 1.85894 1.88462 1.89024 2.12550 2.12251 2.03516 2.87802 -1.22742 0.73003 -1.31119 0.86656 2.82401 0.84379 3.02153 -1.30420 1.13185 -1.02171 -3.01276 -0.99106 3.13857 1.14751 -3.03391 1.09572 -0.89533 -0.87888 -2.97422 1.22299 1.19638 -0.89896 -2.98493 -3.07696 1.11089 -0.97508 3.04288 -1.15909 0.95323 0.99222 3.07344 -1.09743 -1.05601 1.02521 3.13753 2.88976 -1.35872 0.82167 0.72081 2.75551 -1.34729 -1.23208 0.80262 2.98301 3.05496 0.96247 -1.13210 0.96554 -1.12695 3.06167 -1.08639 3.10431 1.00974 1.15938 -0.95036 -3.02812 -3.10361 1.06984 -1.00792 -1.06862 3.10482 1.02706 -1.21076 2.99072 0.90807 3.02332 0.94162 -1.14103 0.99427 -1.08743 3.11311 1.64422 -1.55258 -2.50485 0.58154 -0.48045 2.60594 1.05727 -1.00801 -3.12934 -2.02986 2.18805 0.06671 0.00853 -3.12725 3.09279 -0.04299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.004371 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 4 5 6 3 13 14 7 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 12 32 33 34 35 36 1.5693 1.5853 1.5539 1.5529 1.5732 1.1088 1.1118 1.559 1.5556 1.5515 1.5295 1.1082 1.11 1.1053 1.1073 1.1021 1.1073 1.1039 1.1061 1.1067 1.1068 1.1064 1.1023 1.107 1.1072 1.1047 1.1073 1.1057 1.5214 1.3615 1.1084 1.1054 1.104 1.0961 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 5 1 1 1 3 3 13 2 2 2 7 7 8 1 1 1 10 10 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 11 10 10 10 32 32 33 10 10 35 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 10 10 10 11 11 11 11 11 11 12 12 12 4 5 6 5 6 6 3 13 14 13 14 14 7 8 9 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 32 33 34 33 34 34 35 36 36 107.462 111.912 113.2623 109.294 105.8508 108.8199 124.3025 106.0893 107.1026 107.2481 105.3768 105.3511 105.8891 111.9649 114.2819 107.2679 107.7932 109.2769 118.0587 106.919 106.9241 109.1276 108.4927 106.7782 111.1671 110.4013 111.704 108.1791 107.771 107.4617 110.1966 111.598 111.5143 107.4136 107.839 108.1104 110.7816 111.0381 111.0693 107.9083 108.0596 107.8495 112.5204 110.7725 110.1426 107.9014 107.6193 107.7062 112.0661 109.8356 111.4094 107.3872 108.2004 107.7643 116.94 122.122 120.8607 110.3381 111.7915 111.7063 106.5088 107.9788 108.3028 121.782 121.6092 116.6081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 15 15 16 16 4 4 4 12 12 12 4 4 11 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 13 14 3 13 14 3 13 14 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 8 9 7 8 9 7 8 9 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 11 12 32 33 34 32 33 34 35 36 35 164.9502 -70.2756 41.8737 -75.0576 49.7167 161.8659 48.4056 173.1798 -74.671 64.8688 -58.5154 -172.5911 -56.7735 179.8423 65.7666 -173.819 62.7968 -51.2789 -50.2876 -170.3514 70.1361 68.6267 -51.4371 -170.9496 -176.2198 63.7164 -55.7961 174.3356 -66.4169 54.6085 56.8456 176.0931 -62.8815 -60.5186 58.7289 179.7543 165.594 -77.8168 47.106 41.3242 157.9134 -77.1638 -70.5687 46.0205 170.9433 175.0668 55.1762 -64.8315 55.3484 -64.5422 175.4502 -62.2225 177.8868 57.8792 66.4404 -54.4344 -173.4863 -177.8056 61.3196 -57.7323 -61.2074 177.9178 58.8659 -69.41 171.3145 51.9857 173.1886 53.9131 -65.4156 56.9242 -62.3513 178.32 94.2059 -88.9651 -143.5239 33.3051 -27.537 149.292 60.5678 -57.7636 -179.3087 -116.3037 125.3649 3.8198 0.4996 -179.1743 177.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,7,8,9,5,6,4,2,10,3,1/E:(3,4,5)(6,7)/CRV:1.3,10.3/rA:36CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;s4;s10;s10;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562440 0.000000 2.758604 1.562517 0.000000 1.574127 2.557933 4.058073 0.000000 1.538656 2.581912 3.356996 2.489598 0.000000 1.542857 2.565531 3.278573 2.533688 2.497090 0.000000 4.031260 2.592197 1.532540 5.103083 4.503162 4.766877 0.000000 3.492278 2.575415 1.540008 4.782292 4.339691 3.334226 2.509471 0.000000 3.014865 2.498586 1.550424 4.511600 2.887294 3.454486 2.485951 2.479636 0.000000 2.653696 3.161103 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17440 0.81401 0.72838 0.47660 0.84272 0.85609 0.85734 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3.745911 3.635315 3.783678 3.161943 2.543623 1.782249 0.000000 2.212363 2.840154 3.441584 2.770019 3.507042 1.106075 4.797315 3.092507 4.177886 4.252064 5.302181 4.934256 3.862134 2.759357 2.509948 2.971208 4.378699 3.817617 3.785502 1.788856 1.789154 0.000000 4.915437 3.486399 2.208987 6.016824 5.459906 5.451062 1.106658 2.711879 2.777183 6.404733 7.562226 6.149442 3.606910 3.728394 5.986725 6.967844 5.436191 6.548859 5.196865 6.533010 5.148318 5.477672 0.000000 4.258670 2.696194 2.212383 4.955635 5.130217 5.001467 1.106832 2.793236 3.493854 5.201623 6.518845 4.719983 2.729242 2.498492 4.747433 6.007130 5.040313 6.169188 5.236329 6.064146 5.070628 4.857177 1.789710 0.000000 4.194968 2.779679 2.212449 5.119693 4.510012 5.196760 1.106394 3.489965 2.745113 5.151050 6.171538 4.831921 2.360881 3.227768 5.297043 6.119879 4.177377 5.607816 4.459111 6.184152 5.122590 5.429303 1.791074 1.788827 0.000000 3.316211 2.926328 2.224532 4.526129 4.281936 2.673822 3.498478 1.102273 2.818748 5.727035 6.868197 6.104522 3.963218 3.069737 4.354412 5.051974 4.999900 5.006709 4.017761 3.667296 2.181633 2.438255 3.738879 3.821735 4.382133 0.000000 3.800848 2.806753 2.206098 4.642813 5.031943 3.669120 2.760741 1.106971 3.507045 5.586280 6.956386 5.562750 3.683878 2.412016 4.189885 5.429791 5.483038 5.878573 5.028175 4.731027 3.617293 3.143830 3.055427 2.586739 3.801362 1.786199 0.000000 4.510868 3.549616 2.198193 5.745314 5.326216 4.297363 2.720856 1.107171 2.765716 6.675465 7.885057 6.765925 4.317747 3.670732 5.558828 6.467310 5.784388 6.240386 4.948992 5.349267 3.775289 4.103745 2.453819 3.123066 3.728996 1.783155 1.787936 0.000000 3.122825 2.983617 2.217070 4.707242 3.023006 3.118806 3.498281 2.777471 1.104736 5.577560 6.296222 6.154553 3.542276 3.890323 5.127816 5.166809 3.583256 3.850549 2.205587 3.892871 2.323263 3.770713 3.767034 4.379802 3.801051 2.610181 3.813520 3.090685 0.000000 4.355880 3.566594 2.190703 5.852874 4.385002 4.592181 2.691584 2.789116 1.107309 6.499542 7.352181 6.748866 3.894938 4.333744 6.138806 6.529847 4.609547 5.365180 3.673331 5.513658 3.892613 5.003410 2.491134 3.735300 2.994035 3.188341 3.793590 2.561185 1.782604 0.000000 3.413064 2.840480 2.209541 4.822297 3.025075 4.138626 2.811424 3.511707 1.105684 5.207154 5.849178 5.551412 2.800888 3.868415 5.365367 5.488140 2.984540 4.046168 2.423525 4.932504 3.709147 4.809415 3.208488 3.815935 2.587433 3.833395 4.377857 3.796321 1.790537 1.787671 0.000000 4.077986 5.079630 6.590547 2.881778 4.004096 4.996372 7.349139 7.455614 7.032973 2.171537 1.108412 3.210791 4.839365 5.248058 3.614537 2.532823 3.839769 3.547683 5.073010 4.686773 5.906438 5.458490 8.421058 7.338631 7.132319 7.318422 7.487906 8.505366 6.926931 8.132211 6.700781 0.000000 3.414964 4.334019 5.673766 2.882508 2.781231 4.584961 6.412738 6.778947 5.820380 2.187531 1.105387 3.275066 3.926266 4.849397 3.914947 2.838570 2.330667 2.465315 3.761860 4.448811 5.257949 5.310980 7.432959 6.630711 6.042711 6.710518 7.032317 7.730995 5.759265 6.895211 5.303638 1.773918 0.000000 4.502337 5.048201 6.495532 3.547744 4.274051 5.795983 6.913273 7.621907 6.927083 2.185382 1.103962 2.633043 4.435543 5.280881 4.284132 3.717907 3.651990 4.165612 5.295857 5.772067 6.596658 6.291125 7.993309 6.895663 6.462434 7.726570 7.662908 8.594235 7.073290 7.965469 6.392542 1.789610 1.790827 0.000000 3.567971 3.102273 4.443774 2.776054 4.503513 4.749095 4.502063 5.214468 5.614245 2.151136 3.521274 1.096133 2.734234 2.578239 2.547454 3.750136 4.220451 5.052310 5.370108 5.305982 5.560616 4.659574 5.571871 3.982431 4.453651 5.629264 4.822099 6.160586 6.054697 6.484039 5.534829 4.146164 4.222329 3.728506 0.000000 4.474346 4.311729 5.692997 3.539873 4.870535 5.853736 5.693029 6.736479 6.556863 2.149908 2.742572 1.096790 3.600518 4.159819 3.765004 4.263416 4.261119 5.231246 5.831549 6.206374 6.667716 6.023368 6.776012 5.354840 5.309669 7.116452 6.514003 7.659605 6.989870 7.476190 6.178115 3.481025 3.553353 2.398380 1.865844 0.000000 1.3459009 0.5288108 0.4741022 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= 167 168 168 168 168 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35304 LenC2= 6962 LenP2D= 23433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -470.534817518037 -470.665372000204 -0.130554482167 -470.949879491404 -0.284507491201 -470.951155076092 -0.001275584687 -470.953711119042 -0.002556042951 -470.953865390071 -0.000154271029 -470.953880320696 -0.000014930625 -470.954149502846 -0.000269182150 -470.954149953605 -0.000000450759 -470.954149984763 -0.000000031158 -470.954150058633 -0.000000073871 -470.954150061872 -0.000000003238 -470.954150062385 -0.000000000513 -470.954150062414 -0.000000000029 -470.954150062411 0.000000000003 -470.954150062 15 4.688181805452e+02 -2.652807500232e+03 9.321347921363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289272. IVT= 105646 IEndB= 105646 NGot= 4160749568 MDV= 4059873617 LenX= 4059873617 LenY= 4059844952 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55036598e-02 1.71642358e-01 9.53141344e-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 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004697786 0.003119065 0.006390750 -0.001161982 -0.015364162 -0.002275917 -0.001602212 0.034448817 0.015690338 0.005802710 -0.002403890 -0.011346983 -0.007912609 0.008804412 0.008023503 -0.008175256 0.000443309 -0.005572753 -0.008905247 -0.004415891 -0.006593929 0.001668501 -0.005501860 -0.005101294 0.023263257 -0.010503155 0.006620339 -0.000163132 0.010279042 0.000705009 -0.003650438 -0.003813434 0.002136422 0.001212157 -0.011271862 -0.004803576 -0.005588665 -0.004684477 0.003003470 -0.002038766 -0.000765439 -0.008746025 0.002724882 -0.003560032 -0.005965929 0.000445820 0.007746895 0.004530127 -0.000091081 -0.004532170 0.003982299 -0.008117943 0.001778954 -0.002014907 0.007056672 -0.000730189 0.001671603 -0.005692243 0.005170920 0.000292283 0.006710515 -0.000235950 0.003624969 0.002411161 -0.000722094 -0.006849332 0.005953935 0.002327478 0.001152881 -0.000528282 -0.005902004 -0.005879679 -0.004082145 -0.002993796 0.004976091 -0.003376120 0.006510134 -0.000548111 0.000003992 -0.003199884 -0.007600855 0.006432529 -0.001656170 0.002781562 -0.006339208 0.005499480 -0.001306680 0.008488536 -0.002873846 0.001701647 -0.006194308 0.001419938 0.002607446 -0.002946779 0.007713583 0.000378333 0.002768102 0.004807907 0.007121337 -0.003001435 -0.005315209 0.000735679 0.004131333 -0.003110681 -0.005775297 -0.004204038 -0.006513739 0.002255181 0.034448817 0.006717354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -470.969545258685 -470.969567435867 -0.000022177182 -470.969567419952 0.000000015915 -470.969567479057 -0.000000059105 -470.969567482566 -0.000000003509 -470.969567484424 -0.000000001858 -470.969567484433 -0.000000000008 -470.969567484440 -0.000000000007 -470.969567484 8 4.682023156988e+02 -2.634023953993e+03 9.231120145179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289272. IVT= 105646 IEndB= 105646 NGot= 4160749568 MDV= 4059873617 LenX= 4059873617 LenY= 4059844952 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.909750 -9.906353 -9.905511 -9.887756 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0.533073 0.563895 0.574378 0.578778 0.595200 0.620929 0.658131 0.691732 0.732710 0.737291 0.786601 0.858286 0.875828 0.899195 0.945416 0.957619 0.973814 0.982766 0.994036 1.016507 1.034394 1.043599 1.052446 1.078235 1.086814 1.097217 1.108889 1.131021 1.142336 1.148211 1.158636 1.180442 1.188928 1.200005 1.203815 1.216468 1.246084 1.247795 1.268513 1.281545 1.305213 1.340500 1.363124 1.395953 1.454898 1.493063 22.422210 22.522580 22.577948 22.625040 22.644212 22.647849 22.658159 22.664418 22.691402 22.703897 22.724405 22.735122 15.961325 15.961623 15.957785 15.956620 15.955973 15.957241 15.955719 15.956135 15.956490 15.956037 15.956464 15.956449 1.303153 1.367700 1.436172 1.304285 1.297143 1.359904 1.370746 1.419303 1.387156 1.386180 1.312699 1.253029 0.970129 0.924337 0.969108 0.957822 1.005823 0.989031 0.980148 0.985590 1.017729 1.023913 1.037289 1.072800 1.104280 1.134087 1.060097 1.092440 1.172703 1.217308 1.250962 1.306957 1.269283 1.336194 1.367617 1.170181 1.328089 1.038195 1.052857 1.080840 1.044489 1.076489 1.167392 1.060943 1.050413 1.099548 1.047644 1.044719 0.965697 1.144886 1.204906 0.908945 1.109975 1.095976 1.208421 0.939572 1.179671 1.069498 1.026713 1.027729 0.966326 1.203583 1.238356 1.193280 1.214962 1.146362 1.383558 1.301806 1.372543 1.580786 1.635236 1.362942 1.455424 1.277576 1.106868 1.214953 1.210568 1.772947 1.611665 1.262251 1.607513 1.766310 1.928449 1.676126 2.117813 1.612812 1.564367 1.510813 2.202176 2.601632 2.577695 1.772964 1.825978 2.045935 2.115270 1.822979 2.245375 1.981624 1.976671 2.067071 2.319804 1.836539 2.498534 1.996950 1.892247 1.915550 1.984464 2.127082 2.272952 3.042900 2.905245 3.083016 3.087450 3.202139 3.106698 3.043790 3.025822 2.800143 2.788547 2.912466 2.718086 2.719343 2.688039 2.758875 2.643821 2.610491 2.668512 2.605921 2.615723 2.686926 2.671204 2.710995 2.700033 2.690957 2.721694 2.577843 2.710910 2.668821 2.683213 2.773441 2.729253 2.878180 3.073000 3.142428 57.407824 57.409361 57.408777 57.392058 57.399032 57.387440 57.396350 57.396607 57.404896 57.382431 57.387429 57.391162 4.682023156987D+02 PT1921.400S 2017-06-14T21:28:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.435510 -0.496666 0.321257 -0.643155 -0.814529 -0.777332 -0.746212 -0.753611 -0.738216 0.556815 -0.842850 -0.757236 0.225780 0.189170 0.219604 0.206927 0.216157 0.225496 0.232437 0.213695 0.213652 0.219548 0.213657 0.214598 0.215766 0.238943 0.210763 0.209813 0.206404 0.208306 0.228363 0.222840 0.246752 0.226854 0.226469 0.224230 0.00000 -9.87754 -9.87611 -9.87597 -9.87382 -9.87314 -9.87314 -9.87194 -0.75034 -0.72512 -0.69823 -0.61817 -0.61257 -0.60794 -0.60132 -0.59849 -0.59639 -0.49317 -0.46564 -0.45117 -0.40531 -0.40335 -0.40126 -0.38830 -0.37988 -0.37345 -0.36431 -0.35987 -0.34883 -0.33820 -0.32904 -0.32028 -0.31736 -0.31645 -0.30842 -0.30444 -0.29793 -0.29097 -0.27916 -0.27268 -0.26456 -0.25598 -0.24975 -0.20350 -0.01454 0.06560 0.08875 0.10213 0.10679 0.10979 0.11364 0.12174 0.12309 0.13048 0.13395 0.13702 0.14263 0.14371 0.15084 0.15296 0.16217 0.16678 0.16882 0.17416 0.17863 0.18112 0.19051 0.19688 0.20121 0.20326 0.21331 0.21807 0.22347 0.23236 0.24061 0.24608 0.25763 0.26069 0.26901 0.27798 0.28387 0.29412 0.29818 0.30981 0.31174 0.32375 0.32644 0.34965 0.35557 0.36035 0.36835 0.37705 0.38579 0.39144 0.39614 0.40319 0.41458 0.43105 0.43874 0.45338 0.46355 0.46403 0.48858 0.50549 0.51489 0.52231 0.53307 0.56390 0.57438 0.57878 0.59520 0.62093 0.65813 0.69173 0.73271 0.73729 0.78660 0.85829 0.87583 0.89919 0.94542 0.95762 0.97381 0.98277 0.99404 1.01651 1.03439 1.04360 1.05245 1.07824 1.08681 1.09722 1.10889 1.13102 1.14234 1.14821 1.15864 1.18044 1.18893 1.20000 1.20381 1.21647 1.24608 1.24779 1.26851 1.28155 1.30521 1.34050 1.36312 1.39595 1.45490 1.49306 22.42221 22.52258 22.57795 22.62504 22.64421 22.64785 22.65816 22.66442 22.69140 22.70390 22.72441 22.73512 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.90975 -9.90635 -9.90551 -9.88776 -9.88339 -9.87754 -9.87611 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17444 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0.27008 0.51349 0.29428 0.51267 0.26852 0.51186 0.28410 0.51522 0.25074 0.51153 0.28221 0.51399 0.27620 0.51208 0.27291 0.51151 0.28040 0.51161 0.27691 0.51171 0.27558 0.51566 0.24941 0.51164 0.28302 0.51128 0.28410 0.51417 0.28212 0.51113 0.28410 0.51226 0.27283 0.50821 0.26731 0.51096 0.24556 0.51112 0.26471 0.51457 0.26687 0.51392 0.26998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.370501 -0.434539 0.289925 -0.596037 -0.777659 -0.750814 -0.727211 -0.730548 -0.725741 0.542982 -0.843599 -0.735526 0.215324 0.178672 0.216736 0.192222 0.218805 0.204036 0.234038 0.206253 0.209809 0.215011 0.208086 0.211480 0.212716 0.234927 0.205340 0.204617 0.203719 0.204769 0.214903 0.224482 0.243486 0.224170 0.218564 0.216101 0.00000 -2.23192577e-03 1.83987595e-01 7.19672728e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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0.000003927 0.000002490 -0.000007280 -0.000014711 0.000000749 -0.000007666 0.000006666 -0.000013083 -0.000009902 -0.000005757 -0.000004830 0.000010109 -0.000009488 -0.000021385 0.000002680 0.000012895 -0.000011509 -0.000001161 0.000004452 0.000001592 0.000002443 0.000001223 0.000004039 -0.000011267 -0.000007522 0.000010882 -0.000001595 0.000010766 -0.000005142 -0.000012184 -0.000007629 0.000003825 -0.000008729 0.000019694 0.000007769 -0.000006824 -0.000007716 -0.000005870 -0.000012785 -0.000006337 0.000011338 -0.000004829 0.000016315 0.000002472 0.000021923 -0.000002847 0.000007990 0.000008768 0.000009026 0.000005168 0.000004413 0.000005213 -0.000000847 0.000006336 -0.000008734 0.000009548 0.000007966 0.000014446 -0.000000401 -0.000009817 0.000002155 0.000007836 -0.000009037 -0.000004376 -0.000003320 -0.000014841 0.000004857 144.1284 AuxInfo=1/0/N:12,11,7,8,9,5,6,4,2,10,3,1/E:(3,4,5)(6,7)/CRV:1.3,10.3/rA:36CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;s4;s10;s10;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000084164 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,7,8,9,5,6,4,2,10,3,1/E:(3,4,5)(6,7)/CRV:1.3,10.3/rA:36CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;s4;s10;s10;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21004.inp" -scrdir="/scratch/" chk=000084164-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 000084164 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000059 0.032775 0.010532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.009374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.7401053654 168 384 168 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,7,8,9,5,6,4,2,10,3,1/E:(3,4,5)(6,7)/CRV:1.3,10.3/rA:36CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;s4;s10;s10;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569295 0.000000 2.778504 1.573154 0.000000 1.585261 2.543373 4.045387 0.000000 1.553858 2.587883 3.466498 2.560338 0.000000 1.552856 2.607471 3.268370 2.503827 2.526386 0.000000 4.001759 2.499673 1.559044 4.996165 4.613900 4.735116 0.000000 3.494372 2.593369 1.555638 4.661110 4.476534 3.319920 2.508084 0.000000 3.281375 2.624759 1.551497 4.789099 3.298087 3.657906 2.513182 2.533920 0.000000 2.670837 3.170243 4.726414 1.529489 3.121709 3.938117 5.310382 5.643053 5.446634 0.000000 3.586498 4.372713 5.854135 2.600509 3.417063 4.777082 6.487470 6.877926 6.273585 1.521435 0.000000 3.496161 3.390250 4.853158 2.531345 4.117272 4.813460 5.047496 5.792280 5.794994 1.361538 2.508726 0.000000 2.157905 1.108794 2.176843 2.804908 2.694687 3.519646 2.531394 3.493315 2.984509 2.859675 3.957323 2.864542 0.000000 2.173739 1.111849 2.153748 2.578583 3.500080 2.942933 2.755775 2.661666 3.524748 3.223291 4.640937 3.177868 1.765889 0.000000 2.182551 2.713888 4.132268 1.108153 3.499523 2.710203 4.996507 4.455515 5.153881 2.162889 3.447565 2.693369 3.157767 2.287133 0.000000 2.183924 3.490308 4.890789 1.109965 2.804486 2.610594 5.985516 5.387531 5.450530 2.155994 2.650467 3.363582 3.812894 3.591785 1.780492 0.000000 2.208288 2.776508 3.713148 2.882950 1.105315 3.502571 4.534919 4.978674 3.562677 2.876193 3.016605 3.700194 2.419028 3.698654 3.863500 3.301458 0.000000 2.200056 3.543219 4.501689 2.729364 1.107328 2.800733 5.701524 5.361355 4.301229 3.304767 3.217138 4.519654 3.679735 4.319703 3.748361 2.524173 1.792096 0.000000 2.212614 2.939827 3.301605 3.534045 1.102088 2.753189 4.526421 4.265731 2.671542 4.187505 4.486747 5.087598 3.157125 3.968299 4.357694 3.761260 1.783231 1.781336 0.000000 2.196557 3.559251 4.336138 2.698190 2.770363 1.107334 5.798701 4.403207 4.564933 4.127240 4.686961 5.204534 4.340377 3.882290 3.033944 2.324641 3.805126 2.586476 3.082855 0.000000 2.211766 2.932418 3.057072 3.496392 2.775483 1.103896 4.613018 2.983712 3.082728 4.829030 5.606216 5.657556 3.866487 3.456376 3.745911 3.635315 3.783678 3.161942 2.543622 1.782249 0.000000 2.212363 2.840155 3.441584 2.770020 3.507043 1.106075 4.797316 3.092507 4.177887 4.252064 5.302181 4.934256 3.862135 2.759357 2.509948 2.971208 4.378700 3.817617 3.785502 1.788856 1.789155 0.000000 4.915437 3.486399 2.208988 6.016823 5.459906 5.451061 1.106658 2.711878 2.777183 6.404732 7.562226 6.149442 3.606910 3.728394 5.986725 6.967844 5.436191 6.548858 5.196865 6.533010 5.148317 5.477672 0.000000 4.258669 2.696194 2.212383 4.955634 5.130216 5.001466 1.106832 2.793236 3.493854 5.201622 6.518844 4.719983 2.729242 2.498492 4.747433 6.007129 5.040312 6.169187 5.236328 6.064146 5.070627 4.857177 1.789709 0.000000 4.194968 2.779679 2.212450 5.119693 4.510012 5.196761 1.106394 3.489965 2.745114 5.151050 6.171538 4.831921 2.360882 3.227768 5.297044 6.119879 4.177378 5.607817 4.459111 6.184153 5.122590 5.429303 1.791074 1.788826 0.000000 3.316210 2.926327 2.224532 4.526128 4.281936 2.673822 3.498478 1.102272 2.818747 5.727034 6.868196 6.104522 3.963218 3.069737 4.354412 5.051974 4.999899 5.006709 4.017761 3.667296 2.181633 2.438255 3.738878 3.821734 4.382133 0.000000 3.800848 2.806753 2.206099 4.642813 5.031944 3.669120 2.760742 1.106971 3.507045 5.586281 6.956387 5.562750 3.683879 2.412017 4.189886 5.429791 5.483038 5.878573 5.028175 4.731027 3.617294 3.143830 3.055427 2.586740 3.801362 1.786198 0.000000 4.510868 3.549616 2.198194 5.745314 5.326216 4.297362 2.720856 1.107172 2.765716 6.675465 7.885057 6.765925 4.317747 3.670732 5.558828 6.467310 5.784388 6.240386 4.948993 5.349266 3.775289 4.103745 2.453819 3.123066 3.728996 1.783155 1.787935 0.000000 3.122825 2.983617 2.217069 4.707242 3.023006 3.118806 3.498281 2.777471 1.104735 5.577560 6.296222 6.154553 3.542276 3.890323 5.127816 5.166810 3.583256 3.850549 2.205588 3.892872 2.323264 3.770714 3.767033 4.379801 3.801051 2.610181 3.813520 3.090685 0.000000 4.355880 3.566593 2.190703 5.852874 4.385002 4.592181 2.691585 2.789116 1.107309 6.499541 7.352181 6.748866 3.894938 4.333744 6.138807 6.529846 4.609546 5.365179 3.673330 5.513659 3.892613 5.003411 2.491134 3.735299 2.994036 3.188341 3.793590 2.561186 1.782603 0.000000 3.413063 2.840480 2.209540 4.822297 3.025075 4.138626 2.811424 3.511707 1.105685 5.207153 5.849177 5.551411 2.800887 3.868415 5.365367 5.488140 2.984540 4.046168 2.423525 4.932504 3.709147 4.809415 3.208488 3.815934 2.587433 3.833395 4.377857 3.796321 1.790536 1.787670 0.000000 4.077986 5.079629 6.590546 2.881777 4.004096 4.996371 7.349138 7.455613 7.032973 2.171537 1.108412 3.210790 4.839364 5.248058 3.614536 2.532822 3.839769 3.547683 5.073009 4.686772 5.906437 5.458490 8.421058 7.338630 7.132319 7.318421 7.487906 8.505366 6.926931 8.132211 6.700780 0.000000 3.414964 4.334019 5.673766 2.882508 2.781231 4.584961 6.412738 6.778947 5.820381 2.187531 1.105387 3.275066 3.926267 4.849397 3.914946 2.838569 2.330667 2.465315 3.761860 4.448811 5.257949 5.310981 7.432960 6.630711 6.042712 6.710518 7.032318 7.730996 5.759265 6.895211 5.303638 1.773917 0.000000 4.502337 5.048201 6.495531 3.547744 4.274051 5.795982 6.913272 7.621906 6.927082 2.185382 1.103962 2.633043 4.435543 5.280881 4.284131 3.717906 3.651990 4.165612 5.295856 5.772067 6.596657 6.291125 7.993308 6.895662 6.462434 7.726569 7.662908 8.594235 7.073289 7.965468 6.392541 1.789610 1.790826 0.000000 3.567970 3.102273 4.443774 2.776053 4.503513 4.749094 4.502063 5.214468 5.614245 2.151135 3.521274 1.096133 2.734234 2.578239 2.547454 3.750135 4.220451 5.052310 5.370108 5.305981 5.560616 4.659574 5.571871 3.982431 4.453651 5.629264 4.822100 6.160585 6.054697 6.484039 5.534829 4.146163 4.222329 3.728506 0.000000 4.474346 4.311730 5.692997 3.539872 4.870535 5.853735 5.693029 6.736478 6.556864 2.149908 2.742572 1.096790 3.600518 4.159819 3.765004 4.263416 4.261119 5.231246 5.831548 6.206374 6.667716 6.023369 6.776012 5.354840 5.309669 7.116451 6.514003 7.659606 6.989870 7.476190 6.178115 3.481024 3.553353 2.398380 1.865845 0.000000 C12H24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,7,8,9,5,6,4,2,10,3,1/E:(3,4,5)(6,7)/CRV:1.3,10.3/rA:36CCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;s4;s10;s10;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3459011 0.5288108 0.4741023 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= 7260 NPrTT= 35304 LenC2= 6962 LenP2D= 23433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.07D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 168 168 168 168 168 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -470.572759756747 -470.697217180986 -0.124457424239 -470.966688929614 -0.269471748628 -470.967237498772 -0.000548569158 -470.969557522641 -0.002320023869 -470.969564549638 -0.000007026996 -470.969566661849 -0.000002112212 -470.969605926536 -0.000039264687 -470.969606144994 -0.000000218458 -470.969606235586 -0.000000090592 -470.969606472066 -0.000000236480 -470.969606481826 -0.000000009760 -470.969606481955 -0.000000000129 -470.969606481972 -0.000000000017 -470.969606481955 0.000000000016 -470.969606482 15 4.682021018023e+02 -2.634023790280e+03 9.231119766307e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 402653184 MDV= 301777281 LenX= 301777281 LenY= 301748616 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193943. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.76D-15 1.00D-09 XBig12= 1.65D+02 8.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.76D-15 1.00D-09 XBig12= 2.76D+01 1.60D+00. 108 vectors produced by pass 2 Test12= 5.76D-15 1.00D-09 XBig12= 6.80D-02 2.31D-02. 108 vectors produced by pass 3 Test12= 5.76D-15 1.00D-09 XBig12= 9.75D-06 2.60D-04. 37 vectors produced by pass 4 Test12= 5.76D-15 1.00D-09 XBig12= 3.75D-10 1.68D-06. 3 vectors produced by pass 5 Test12= 5.76D-15 1.00D-09 XBig12= 1.01D-14 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 472 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.968 0.018 134.452 3.851 -2.855 112.094 199.091 -2.386 237.009 6.473 -10.064 186.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1853S 2017-06-14T21:37:00.000+02:00 -9.90976 -9.90636 -9.90551 -9.88775 -9.88340 -9.87755 -9.87611 -9.87598 -9.87382 -9.87315 -9.87314 -9.87194 -0.75035 -0.72512 -0.69824 -0.61817 -0.61257 -0.60794 -0.60132 -0.59849 -0.59639 -0.49317 -0.46564 -0.45117 -0.40532 -0.40335 -0.40127 -0.38830 -0.37988 -0.37345 -0.36431 -0.35987 -0.34883 -0.33820 -0.32904 -0.32028 -0.31735 -0.31645 -0.30842 -0.30444 -0.29793 -0.29097 -0.27916 -0.27268 -0.26456 -0.25599 -0.24975 -0.20350 -0.01453 0.06559 0.08875 0.10212 0.10679 0.10979 0.11363 0.12174 0.12309 0.13048 0.13395 0.13702 0.14263 0.14371 0.15084 0.15296 0.16218 0.16678 0.16882 0.17416 0.17863 0.18113 0.19049 0.19689 0.20121 0.20325 0.21331 0.21807 0.22347 0.23236 0.24062 0.24608 0.25763 0.26069 0.26901 0.27798 0.28387 0.29413 0.29819 0.30981 0.31174 0.32375 0.32645 0.34966 0.35557 0.36034 0.36834 0.37703 0.38579 0.39144 0.39614 0.40320 0.41458 0.43105 0.43874 0.45337 0.46355 0.46403 0.48854 0.50546 0.51488 0.52231 0.53306 0.56390 0.57437 0.57874 0.59521 0.62093 0.65812 0.69177 0.73270 0.73727 0.78661 0.85828 0.87581 0.89919 0.94542 0.95762 0.97381 0.98276 0.99404 1.01650 1.03440 1.04358 1.05245 1.07823 1.08681 1.09722 1.10889 1.13102 1.14233 1.14821 1.15863 1.18044 1.18893 1.20000 1.20382 1.21647 1.24608 1.24779 1.26851 1.28154 1.30522 1.34049 1.36312 1.39595 1.45489 1.49305 22.42221 22.52257 22.57794 22.62504 22.64421 22.64785 22.65816 22.66441 22.69140 22.70390 22.72440 22.73512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.370152 -0.434538 0.289939 -0.596135 -0.777553 -0.750718 -0.727153 -0.730585 -0.725715 0.543087 -0.843588 -0.735548 0.215347 0.178674 0.216730 0.192257 0.218796 0.204033 0.234037 0.206272 0.209826 0.215029 0.208065 0.211477 0.212707 0.234939 0.205343 0.204626 0.203741 0.204755 0.214918 0.224479 0.243483 0.224166 0.218558 0.216098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.370152 -0.040517 0.289939 -0.187148 -0.120687 -0.119591 -0.094904 -0.085677 -0.102302 0.543087 -0.151460 -0.300891 0.00000 4.44136804e-03 -1.88451936e-01 5.91180533e-02 1.40968454e+02 1.77066408e-02 1.34451745e+02 3.85134202e+00 -2.85467347e+00 1.12093880e+02 -11.1128 -0.0005 -0.0003 0.0003 5.4121 13.5335 36.9638 55.9539 92.4045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8867 55.8870 92.4015 115.1587 175.8007 180.9695 196.0575 209.9525 237.0358 252.8446 262.3794 271.4181 287.9765 297.3132 302.9173 321.2619 361.9393 369.7360 383.6502 407.5282 415.1880 433.2665 456.9622 503.0339 576.1148 684.9175 719.7000 773.1418 822.1069 857.2256 876.1381 882.2738 915.1406 924.5551 926.6502 930.3381 938.4095 949.5477 976.5510 986.9689 999.1592 1014.0389 1026.4292 1030.8265 1051.4864 1115.4407 1153.0960 1165.3027 1214.3009 1219.6307 1248.7642 1265.5129 1285.7998 1313.9614 1338.2939 1344.7678 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