Gaussian 09 GINC-KIMIK2022 CBGUSER 000282395 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29993.inp" -scrdir="/scratch/" chk=000282395.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282395 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 5 6 7 27 28 4 7 11 5 12 13 14 15 8 9 10 16 17 18 19 20 21 22 23 24 25 26 1.519 1.5149 1.4955 1.4918 1.015 1.0152 1.5536 1.5358 1.1082 1.545 1.0934 1.096 1.1016 1.0985 1.5452 1.5426 1.5419 1.1119 1.1135 1.0941 1.094 1.0942 1.0971 1.0934 1.0937 1.0938 1.0933 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 7 7 27 1 1 1 4 4 7 3 3 3 5 5 12 1 1 1 4 4 14 1 1 1 8 8 9 2 2 2 3 3 16 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 27 28 28 4 7 11 7 11 11 5 12 13 12 13 13 4 14 15 14 15 15 8 9 10 9 10 10 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 90.7714 118.5216 118.1466 110.7238 110.1827 106.9691 90.0893 109.8736 115.2718 116.0565 113.2769 110.8952 88.3723 114.7106 114.5283 115.564 115.4905 107.5369 90.5696 110.0007 116.3127 115.4078 114.9769 108.7547 113.8193 107.1488 107.0929 109.3802 109.4849 109.8358 109.1365 113.9542 108.6264 109.3091 109.7184 106.0088 111.7716 111.0788 111.6861 107.3422 107.4263 107.2959 110.6971 111.9933 111.1162 107.4728 107.6871 107.6831 111.9936 111.2683 110.7101 107.7343 107.1156 107.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 27 27 27 28 28 28 1 1 1 7 7 7 11 11 11 1 1 1 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 7 11 4 7 11 4 14 15 4 14 15 8 9 10 8 9 10 3 16 17 3 16 17 5 12 13 5 12 13 5 12 13 2 16 17 2 16 17 2 16 17 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3.3875 121.2685 -112.572 126.3611 -115.7579 10.4016 -3.4066 -120.8089 115.0179 -126.69 115.9076 -8.2656 -53.4127 67.6401 -174.5582 54.5331 175.586 -66.6124 -68.7844 53.7056 171.6231 173.0817 -64.4283 53.4892 -3.3225 -120.8473 114.0824 -115.6048 126.8704 1.8001 114.4143 -3.1105 -128.1809 -178.8647 55.8992 -59.9501 -78.5771 156.1868 40.3375 52.5336 -72.7025 171.4482 3.3317 115.876 -116.2496 120.0751 -127.3806 0.4937 -113.1909 -0.6466 127.2278 60.4505 -179.686 -59.9388 -59.3484 60.5152 -179.7376 -179.7477 -59.8841 59.8631 53.1039 -66.8135 172.7121 176.9233 57.0058 -63.4686 -62.8921 177.1904 56.7161 67.1757 -172.1781 -52.2982 -56.672 63.9742 -176.1458 -176.793 -56.1468 63.7331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4537 LenP2D= 15917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.11D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00220 0.00236 0.00269 0.00327 0.00466 0.00619 0.01395 0.02170 0.02601 0.03236 0.03836 0.04263 0.04594 0.04814 0.05021 0.05182 0.05344 0.05468 0.05468 0.05513 0.05535 0.05541 0.05547 0.05644 0.05766 0.06174 0.06514 0.07221 0.07399 0.08385 0.08827 0.10463 0.12586 0.13846 0.15018 0.15480 0.15710 0.15835 0.15999 0.16000 0.16000 0.16003 0.16006 0.16065 0.16080 0.16124 0.16182 0.19667 0.21974 0.25522 0.25917 0.27717 0.28446 0.28603 0.29006 0.29500 0.29879 0.31953 0.32311 0.32654 0.33224 0.33494 0.33895 0.33986 0.34024 0.34211 0.34323 0.34351 0.34368 0.34384 0.34407 0.34473 0.34583 0.35067 0.35620 0.45091 0.45944 RFO step: Lambda=-1.16172596D-07. 1 2 3 0.00233806 0.00000229 0.00000000 0.00000150 0.00000029 0.00000029 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 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 2.86364 2.85622 2.82935 2.79329 1.93685 1.93441 2.95435 2.90414 2.11019 2.95337 2.07827 2.08150 2.08777 2.10148 2.95073 2.92641 2.92684 2.10943 2.08889 2.08998 2.08906 2.08921 2.08675 2.08952 2.08927 2.09006 2.08907 2.08693 1.59392 2.13777 2.09727 1.99043 2.00162 1.95443 1.55531 2.00894 1.98182 2.03763 1.94732 1.91259 1.52987 2.03116 1.95381 2.02987 1.99176 1.90580 1.55813 1.99098 1.99715 2.04601 1.95941 1.89724 1.98236 1.88844 1.86571 1.90442 1.91047 1.91132 1.91883 1.99131 1.89679 1.90693 1.88241 1.86391 1.94332 1.92377 1.94684 1.87888 1.89019 1.87826 1.92161 1.94212 1.92618 1.89122 1.89999 1.88156 1.94085 1.93094 1.92069 1.88257 1.88750 1.90002 0.21701 2.29969 -1.75920 2.44460 -1.75591 0.46839 -0.21708 -2.30628 1.77665 -2.47564 1.71834 -0.48191 -0.98177 1.13544 -3.09071 1.00245 3.11966 -1.10649 -1.14496 1.00414 3.08162 2.85178 -1.28231 0.79517 -0.20989 -2.27532 1.79925 -2.26697 1.95078 -0.25784 1.79830 -0.26714 -2.47575 -3.01338 1.07195 -0.94788 -1.22386 2.86146 0.84164 1.01101 -1.18685 3.07651 0.21043 2.25054 -1.81788 2.27705 -1.96602 0.24874 -1.76260 0.27752 2.49228 1.05169 3.13561 -1.06214 -1.05656 1.02736 3.11280 3.13527 -1.06399 1.02144 0.94892 -1.14829 3.04679 3.11365 1.01645 -1.07166 -1.07870 3.10728 1.01917 1.09005 -3.10144 -1.00106 -1.06404 1.02765 3.12803 3.13203 -1.05946 1.04091 0.00001 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00013 0.00010 0.00002 -0.00001 -0.00003 -0.00009 0.00005 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00015 -0.00028 -0.00023 -0.00015 0.00014 -0.00008 0.00006 -0.00001 0.00000 0.00002 0.00005 -0.00013 0.00022 -0.00015 -0.00001 -0.00014 0.00007 0.00001 0.00004 0.00006 -0.00005 0.00013 -0.00002 -0.00003 -0.00006 0.00000 -0.00004 -0.00010 -0.00005 -0.00001 -0.00001 0.00011 0.00006 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00006 -0.00004 0.00005 0.00005 -0.00002 -0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00004 0.00063 0.00065 0.00071 0.00066 0.00068 0.00075 -0.00063 -0.00061 -0.00062 -0.00063 -0.00062 -0.00063 0.00086 0.00087 0.00079 0.00088 0.00088 0.00081 -0.00075 -0.00087 -0.00082 0.00002 -0.00010 -0.00006 -0.00061 -0.00088 -0.00078 -0.00070 -0.00097 -0.00088 -0.00075 -0.00102 -0.00093 0.00005 0.00018 0.00005 -0.00002 0.00012 -0.00002 0.00003 0.00016 0.00003 0.00061 0.00062 0.00064 0.00073 0.00073 0.00076 0.00077 0.00078 0.00080 -0.00007 -0.00006 -0.00012 -0.00009 -0.00009 -0.00015 -0.00001 0.00000 -0.00006 0.00033 0.00030 0.00038 0.00045 0.00041 0.00050 0.00040 0.00036 0.00044 -0.00002 -0.00003 -0.00001 -0.00017 -0.00018 -0.00015 -0.00008 -0.00009 -0.00006 0.00015 0.00013 0.00000 0.00034 0.00010 0.00015 -0.00014 0.00000 0.00003 -0.00009 0.00004 -0.00008 -0.00001 -0.00001 -0.00005 0.00014 0.00021 0.00000 -0.00007 -0.00001 -0.00001 0.00000 -0.00009 -0.00002 -0.00001 -0.00003 -0.00003 -0.00006 -0.00024 -0.00017 -0.00025 -0.00032 -0.00052 -0.00046 0.00013 0.00029 -0.00041 0.00016 -0.00027 0.00007 -0.00005 0.00006 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0.00014 0.00013 0.00044 0.00013 0.00013 -0.00017 -0.00009 0.00008 -0.00012 0.00003 -0.00006 0.00002 -0.00002 -0.00005 0.00008 0.00019 -0.00004 -0.00008 0.00001 0.00002 -0.00001 -0.00007 -0.00003 0.00000 -0.00001 0.00002 -0.00006 -0.00025 -0.00017 -0.00021 -0.00047 -0.00081 -0.00069 -0.00001 0.00043 -0.00048 0.00022 -0.00028 0.00007 -0.00003 0.00011 -0.00019 0.00022 -0.00028 0.00012 -0.00002 0.00008 -0.00013 0.00026 -0.00020 -0.00001 -0.00014 0.00003 -0.00023 -0.00004 0.00024 0.00015 -0.00022 -0.00020 -0.00015 0.00023 0.00014 0.00023 0.00004 -0.00023 0.00007 0.00006 0.00006 0.00001 0.00012 -0.00007 -0.00018 0.00007 0.00022 -0.00016 -0.00004 -0.00002 -0.00010 -0.00009 0.00010 0.00016 0.00070 0.00105 0.00109 0.00014 0.00048 0.00053 -0.00070 -0.00100 -0.00095 -0.00019 -0.00048 -0.00044 0.00291 0.00279 0.00286 0.00219 0.00206 0.00213 -0.00136 -0.00137 -0.00131 0.00093 0.00092 0.00098 -0.00070 -0.00096 -0.00105 -0.00124 -0.00150 -0.00159 -0.00127 -0.00153 -0.00162 0.00110 0.00135 0.00087 0.00147 0.00172 0.00125 0.00134 0.00159 0.00112 0.00070 0.00085 0.00089 0.00086 0.00101 0.00104 0.00097 0.00112 0.00115 0.00078 0.00073 0.00063 0.00087 0.00082 0.00072 0.00057 0.00051 0.00041 -0.00052 -0.00065 -0.00029 -0.00071 -0.00084 -0.00047 -0.00035 -0.00048 -0.00012 0.00006 -0.00009 0.00003 0.00023 0.00008 0.00020 0.00004 -0.00011 0.00002 2.86382 2.85636 2.82948 2.79372 1.93698 1.93454 2.95418 2.90405 2.11028 2.95325 2.07830 2.08144 2.08779 2.10146 2.95067 2.92648 2.92703 2.10939 2.08881 2.08999 2.08909 2.08920 2.08668 2.08949 2.08927 2.09005 2.08908 2.08687 1.59367 2.13760 2.09706 1.98996 2.00081 1.95373 1.55530 2.00937 1.98134 2.03785 1.94705 1.91266 1.52984 2.03127 1.95362 2.03009 1.99148 1.90592 1.55811 1.99106 1.99702 2.04627 1.95921 1.89724 1.98222 1.88846 1.86548 1.90438 1.91071 1.91148 1.91860 1.99111 1.89664 1.90716 1.88255 1.86414 1.94335 1.92354 1.94691 1.87894 1.89025 1.87827 1.92173 1.94206 1.92600 1.89130 1.90021 1.88140 1.94081 1.93092 1.92059 1.88249 1.88760 1.90019 0.21772 2.30074 -1.75810 2.44474 -1.75543 0.46892 -0.21778 -2.30728 1.77570 -2.47582 1.71786 -0.48235 -0.97886 1.13823 -3.08785 1.00464 3.12172 -1.10435 -1.14632 1.00277 3.08031 2.85271 -1.28139 0.79615 -0.21059 -2.27628 1.79820 -2.26821 1.94928 -0.25943 1.79703 -0.26867 -2.47738 -3.01228 1.07329 -0.94701 -1.22239 2.86319 0.84289 1.01234 -1.18526 3.07762 0.21114 2.25140 -1.81699 2.27791 -1.96501 0.24978 -1.76163 0.27863 2.49343 1.05247 3.13634 -1.06151 -1.05569 1.02818 3.11352 3.13583 -1.06348 1.02186 0.94839 -1.14894 3.04650 3.11294 1.01561 -1.07213 -1.07905 3.10680 1.01906 1.09011 -3.10153 -1.00103 -1.06381 1.02773 3.12823 3.13207 -1.05957 1.04093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.008245 0.002338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.321020e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 5 6 7 27 28 4 7 11 5 12 13 14 15 8 9 10 16 17 18 19 20 21 22 23 24 25 26 1.5154 1.5114 1.4972 1.4781 1.0249 1.0236 1.5634 1.5368 1.1167 1.5629 1.0998 1.1015 1.1048 1.1121 1.5615 1.5486 1.5488 1.1163 1.1054 1.106 1.1055 1.1056 1.1043 1.1057 1.1056 1.106 1.1055 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 5 7 7 27 1 1 1 4 4 7 3 3 3 5 5 12 1 1 1 4 4 14 1 1 1 8 8 9 2 2 2 3 3 16 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 27 28 28 4 7 11 7 11 11 5 12 13 12 13 13 4 14 15 14 15 15 8 9 10 9 10 10 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 91.3246 122.4853 120.1649 114.0431 114.6841 111.9803 89.1128 115.1038 113.5501 116.7478 111.5735 109.5833 87.655 116.3768 111.9451 116.3027 114.1195 109.1942 89.274 114.0746 114.4282 117.2279 112.2659 108.704 113.5809 108.1994 106.8973 109.1154 109.4621 109.5107 109.9406 114.0936 108.678 109.2591 107.8541 106.7943 111.3438 110.2239 111.546 107.6517 108.3 107.6166 110.1003 111.2755 110.3621 108.3592 108.8613 107.8055 111.2025 110.6349 110.0474 107.8635 108.1459 108.8634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 27 27 27 28 28 28 1 1 1 7 7 7 11 11 11 1 1 1 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 7 11 4 7 11 4 14 15 4 14 15 8 9 10 8 9 10 3 16 17 3 16 17 5 12 13 5 12 13 5 12 13 2 16 17 2 16 17 2 16 17 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 12.4339 131.7624 -100.7946 140.0655 -100.6061 26.837 -12.4376 -132.1403 101.7947 -141.8435 98.4538 -27.6111 -56.2515 65.056 -177.0845 57.436 178.7435 -63.3969 -65.6011 57.5331 176.564 163.395 -73.4708 45.5601 -12.0257 -130.3664 103.0892 -129.888 111.7713 -14.7732 103.0349 -15.3058 -141.8502 -172.654 61.4181 -54.3095 -70.1223 163.9498 48.2222 57.9264 -68.0015 176.2709 12.0569 128.9467 -104.1568 130.4655 -112.6447 14.2518 -100.9894 15.9004 142.7969 60.2572 179.6574 -60.8559 -60.5366 58.8637 178.3503 179.6375 -60.9623 58.5244 54.3689 -65.7921 174.5683 178.3992 58.2382 -61.4014 -61.805 178.0341 58.3944 62.4552 -177.6995 -57.3567 -60.9651 58.8802 179.2231 179.4518 -60.7028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809249 0.000000 1.518987 2.467008 0.000000 2.174460 3.237920 1.553575 0.000000 1.514877 4.372422 2.159660 1.544956 0.000000 1.495537 4.846227 2.591020 3.399769 2.582429 0.000000 2.500394 1.491793 1.535768 2.620734 3.301692 3.612918 0.000000 2.547674 5.359708 3.102197 3.657549 3.102211 1.545162 4.432569 0.000000 2.444723 4.761647 3.101037 4.370410 3.871063 1.542589 3.599982 2.519721 0.000000 2.443276 6.149855 3.875560 4.354953 3.080060 1.541891 4.787044 2.520782 2.524121 0.000000 2.229977 2.672028 1.108226 2.236630 2.917921 2.732051 2.191073 2.769673 3.046977 4.211971 0.000000 2.982174 3.715173 2.242606 1.093385 2.245051 3.918941 3.427112 3.735386 4.944061 4.930370 2.449325 0.000000 2.929440 3.118287 2.242476 1.096042 2.246261 4.316073 2.710568 4.731553 5.177855 5.167715 3.044851 1.766069 0.000000 2.156375 4.857131 2.940271 2.249640 1.101606 3.278493 3.714847 4.046208 4.488856 3.380938 3.864146 3.058099 2.489334 0.000000 2.230904 5.260919 2.937878 2.242080 1.098526 2.732772 4.270194 2.802286 4.218127 3.009657 3.405916 2.480661 3.052107 1.788423 0.000000 2.704875 2.192836 2.173491 3.523514 3.880227 3.474559 1.111857 4.470118 3.019563 4.606342 2.609765 4.335016 3.746275 4.269369 4.800255 0.000000 2.744851 2.127558 2.180020 2.746748 3.264227 4.070346 1.113521 5.066654 4.224277 4.971751 3.104532 3.716863 2.488109 3.338785 4.341638 1.777369 0.000000 2.839146 4.787530 2.821261 3.510339 3.436114 2.199670 4.123718 1.094064 2.776316 3.489485 2.131633 3.424198 4.574872 4.486918 3.289002 4.227364 4.930159 0.000000 3.488806 6.279534 4.121293 4.751398 4.115274 2.190944 5.354428 1.093988 2.775297 2.771781 3.702798 4.795611 5.823572 4.986414 3.721236 5.237798 6.021551 1.762760 0.000000 2.834101 5.783252 3.420000 3.488970 2.815291 2.198687 4.890629 1.094175 3.488360 2.780812 3.227799 3.401447 4.559302 3.741300 2.163254 5.128073 5.390657 1.763861 1.762324 0.000000 2.637708 4.742751 3.372600 4.654887 4.114293 2.186199 3.462921 3.483398 1.097098 2.796471 3.594505 5.410561 5.285719 4.499575 4.652215 2.690879 3.889274 3.776123 3.797551 4.346409 0.000000 2.766925 4.120650 2.846041 4.286734 4.178018 2.199671 3.223032 2.760141 1.093442 3.492301 2.504446 4.756086 5.073380 4.922085 4.592621 2.635338 4.074212 2.566783 3.099631 3.778476 1.766242 0.000000 3.410054 5.779305 4.132764 5.342726 4.734947 2.188929 4.676600 2.799338 1.093711 2.751567 3.945123 5.826818 6.206478 5.350254 4.904525 4.039221 5.310705 3.163294 2.608919 3.806031 1.768880 1.765882 0.000000 2.768520 6.571177 4.177957 4.263017 2.826034 2.199364 5.255503 2.759148 3.492660 1.093848 4.570240 4.733747 5.059936 3.034457 2.454124 5.279889 5.340648 3.780163 3.089664 2.569592 3.815611 4.358498 3.757034 0.000000 3.409158 6.967578 4.742931 5.332572 4.115538 2.189924 5.640436 2.806970 2.749098 1.093321 4.903822 5.819410 6.199487 4.461801 3.918233 5.328232 5.920524 3.810656 2.612930 3.178042 3.116705 3.757259 2.523099 1.766471 0.000000 2.630076 6.178952 4.116355 4.630568 3.338019 2.186043 4.721834 3.484217 2.803637 1.097493 4.655934 5.388757 5.265154 3.331795 3.534780 4.450049 4.712648 4.347476 3.798280 3.775943 2.629167 3.819209 3.133078 1.762840 1.770348 0.000000 4.135760 1.015011 2.748230 3.720221 4.841341 4.912494 2.080222 5.233806 4.657128 6.338154 2.533594 4.012847 3.826973 5.483939 5.612845 2.468341 2.977576 4.508822 6.060238 5.761293 4.783063 3.831681 5.579435 6.828748 7.044301 6.484483 0.000000 4.558323 1.015235 3.355528 4.087600 5.155964 5.622899 2.073936 6.271126 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-0.08364 -0.02137 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|28 H 1S|2S 1.15959 0.83057 0.84197 0.82450 0.88679 0.89656 1.17618 0.06902 0.09668 0.33478 1.15942 0.83101 0.84532 0.79073 0.94338 1.14313 0.96622 0.21719 0.45027 0.19151 1.17443 0.81401 0.74349 0.52649 0.79302 0.88473 0.89004 0.00276 0.05085 0.16512 1.17427 0.81421 0.73023 0.62142 0.88663 0.85673 0.92904 0.13520 0.10878 0.26345 1.17435 0.81421 0.73843 0.60936 0.88526 0.80157 0.93729 0.11585 0.09287 0.25269 1.17445 0.81404 0.74095 0.43606 0.81747 0.86067 0.85531 -0.00531 0.00571 0.00454 1.17439 0.81416 0.73501 0.64332 0.80155 0.92176 0.88852 0.06604 0.26781 0.16227 1.17422 0.81425 0.72582 0.68482 0.92204 0.92232 0.88054 0.21978 0.22311 0.15314 1.17424 0.81423 0.72744 0.68854 0.92214 0.86842 0.92902 0.22431 0.13969 0.24507 1.17423 0.81422 0.72676 0.69323 0.88718 0.91792 0.91570 0.17326 0.20985 0.21980 0.51975 0.28184 0.51930 0.24546 0.51595 0.23914 0.51919 0.25992 0.51992 0.28409 0.51646 0.27104 0.51264 0.26726 0.51710 0.27064 0.51407 0.26553 0.51681 0.26779 0.51222 0.25540 0.51781 0.26917 0.51500 0.27756 0.51703 0.26629 0.51515 0.27707 0.51195 0.25451 0.51250 0.23597 0.51246 0.22046 -0.3141 -1.0816 -0.5907 1.2718 -64.7421 -60.4516 -64.0859 -5.0509 2.6826 0.3539 -1.6489 2.6416 -0.9927 -5.0509 2.6826 0.3539 -1.7631 4.9312 15.0094 11.7867 -20.6985 14.0116 8.6801 1.1325 3.5591 0.4287 -1448.5223 -594.8387 -322.6019 -65.2029 1.3672 -13.7085 10.9681 -55.8640 9.5871 -293.8935 -278.7720 -144.7185 2.9824 -17.0908 -1.7105 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 0 124.099 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846941 0.000000 1.515373 2.469036 0.000000 2.160354 3.176973 1.563376 0.000000 1.511446 4.413577 2.164883 1.562855 0.000000 1.497226 4.889361 2.641054 3.512066 2.607758 0.000000 2.575692 1.478143 1.536806 2.639805 3.445470 3.606742 0.000000 2.559360 5.425527 3.204384 3.942399 3.169347 1.561457 4.428139 0.000000 2.467410 4.818397 3.165876 4.455193 3.901975 1.548587 3.527466 2.533763 0.000000 2.447152 6.189799 3.903659 4.402195 3.081665 1.548818 4.817550 2.539395 2.529636 0.000000 2.212579 2.705234 1.116666 2.230449 2.810061 2.825719 2.181538 2.852391 3.267406 4.273945 0.000000 3.052084 3.523045 2.276261 1.099771 2.274917 4.212465 3.374124 4.267160 5.212293 5.159120 2.477828 0.000000 2.801667 3.108405 2.223627 1.101484 2.250045 4.277414 2.706819 4.935694 5.077993 5.029079 3.079280 1.794240 0.000000 2.206219 5.106777 3.058079 2.289779 1.104801 3.231932 4.084812 4.006757 4.494977 3.224683 3.852998 3.035505 2.533511 0.000000 2.216153 5.141338 2.823629 2.235227 1.112053 2.792216 4.282780 2.814508 4.261468 3.181177 3.091591 2.484521 3.105458 1.801449 0.000000 2.846350 2.185887 2.177036 3.562596 4.062684 3.456889 1.116262 4.346685 2.907628 4.693991 2.565513 4.312105 3.745727 4.704884 4.836630 0.000000 2.765661 2.110292 2.150660 2.784198 3.474588 3.968115 1.105393 5.037497 3.966039 4.898388 3.079865 3.686855 2.467819 3.822404 4.482776 1.783530 0.000000 2.847849 4.847606 2.934645 3.837253 3.507331 2.217744 4.083277 1.105969 2.797448 3.514648 2.232354 4.003332 4.862248 4.505351 3.219152 4.007955 4.887465 0.000000 3.502919 6.344548 4.226499 5.041290 4.188781 2.203106 5.321856 1.105484 2.766482 2.790683 3.829622 5.364807 6.017059 4.925555 3.786372 5.067107 5.938125 1.785144 0.000000 2.855264 5.871463 3.533226 3.826234 2.900512 2.219994 4.950656 1.105564 3.511407 2.790994 3.241741 3.988858 4.857800 3.679510 2.192327 5.082410 5.475709 1.792565 1.784418 0.000000 2.668197 4.808777 3.416776 4.647207 4.128942 2.189264 3.418111 3.501645 1.104261 2.784935 3.810944 5.553031 5.049305 4.517165 4.713967 2.728924 3.584983 3.805851 3.790713 4.371362 0.000000 2.779702 4.165146 2.912117 4.394654 4.210885 2.205309 3.085155 2.774011 1.105726 3.505148 2.763652 5.036286 5.036105 4.972197 4.572757 2.347473 3.776045 2.580406 3.097713 3.806840 1.791980 0.000000 3.434669 5.846271 4.207571 5.458365 4.766983 2.193607 4.605228 2.786248 1.105592 2.761307 4.169608 6.156316 6.135790 5.321540 4.962696 3.908258 5.057193 3.161075 2.560149 3.797655 1.797520 1.786785 0.000000 2.726317 6.570153 4.164322 4.276469 2.770888 2.204809 5.280944 2.802408 3.505038 1.106014 4.547999 4.921839 4.918830 2.750092 2.634635 5.365580 5.312655 3.820197 3.165705 2.598898 3.798830 4.373483 3.787284 0.000000 3.423208 7.030583 4.790898 5.410270 4.112578 2.197211 5.668264 2.776401 2.784426 1.105487 4.997418 6.101153 6.094585 4.293487 4.052411 5.391435 5.833148 3.800867 2.570188 3.116616 3.157546 3.795032 2.556599 1.787592 0.000000 2.665888 6.218435 4.137417 4.620796 3.375793 2.188860 4.770952 3.505588 2.766254 1.104355 4.729224 5.527474 5.026494 3.259321 3.770510 4.616533 4.626946 4.371021 3.799418 3.813062 2.563635 3.795114 3.097979 1.789879 1.797535 0.000000 4.224547 1.024936 2.775190 3.623265 4.834793 5.056621 2.114213 5.329696 4.920432 6.484950 2.579259 3.756492 3.798120 5.670956 5.391005 2.533700 2.998464 4.576205 6.188000 5.817037 5.098301 4.099547 5.858972 6.887876 7.232038 6.656862 0.000000 4.644568 1.023645 3.381007 4.002703 5.234739 5.703440 2.120504 6.361050 5.486192 6.936430 3.708674 4.388384 3.709491 5.808282 6.044906 2.634395 2.388249 5.809886 7.250013 6.843680 5.316035 4.839147 6.505033 7.362599 7.781814 6.839986 1.698154 0.000000 1.9919324 0.8678703 0.7296357 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4532 LenP2D= 15845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.93D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -424.227713330108 -424.313446435606 -0.085733105498 -424.506842009974 -0.193395574368 -424.507710963544 -0.000868953570 -424.510279014980 -0.002568051435 -424.510317019003 -0.000038004023 -424.510324378691 -0.000007359688 -424.510406157185 -0.000081778493 -424.510406358312 -0.000000201127 -424.510406370065 -0.000000011752 -424.510406396759 -0.000000026695 -424.510406397281 -0.000000000522 -424.510406397358 -0.000000000077 -424.510406397355 0.000000000003 -424.510406397355 0.000000000000 -424.510406397 15 4.225774422521e+02 -2.170643173346e+03 7.314630106383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23574463e-01 -4.25553490e-01 -2.32395196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 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 -0.003883904 -0.000060920 -0.008598385 -0.006333118 0.003613004 0.008083728 0.002463481 -0.002664980 0.013979457 0.006762488 0.002426240 -0.002056434 -0.002382875 0.001359381 0.010470221 -0.001109003 -0.002665625 0.006112018 0.005844876 0.002714526 -0.003928250 0.000105079 0.000833848 -0.001280874 -0.001304938 0.000791883 0.004084687 0.001729080 -0.001790403 0.003634329 -0.000004531 -0.001730124 -0.000719983 -0.000910266 0.001906242 -0.005498523 0.002963284 -0.000871339 0.003101364 -0.000275424 0.004804119 0.000261235 -0.003611336 0.001444448 -0.004348376 -0.002191907 -0.001836312 -0.000876696 -0.001495029 -0.000613695 -0.005748936 0.005733838 -0.003554738 -0.003720230 -0.006322033 -0.003701455 -0.001710214 -0.001336209 0.007576396 -0.000824081 0.000684226 0.000959251 0.005213224 0.006360699 -0.002014813 -0.005115233 -0.006711856 -0.002748888 -0.003679249 -0.000355061 0.007680043 -0.002693681 -0.006260882 -0.003882693 -0.003662768 0.002318508 -0.001811640 0.004423562 -0.002269586 -0.005360656 -0.013928673 0.011792399 -0.000801101 0.009026759 0.013979457 0.004685773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.515720966670 -424.515743359836 -0.000022393166 -424.515743266625 0.000000093211 -424.515743460055 -0.000000193430 -424.515743462111 -0.000000002056 -424.515743462532 -0.000000000422 -424.515743462537 -0.000000000005 -424.515743462549 -0.000000000012 -424.515743463 8 4.222443130615e+02 -2.161714404023e+03 7.272421256933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -13.970157 -13.966086 -9.928936 -9.913714 -9.906574 -9.905781 -9.881176 -9.875511 -9.873827 -9.872870 -0.840257 -0.787444 -0.724885 -0.635017 -0.621661 -0.608998 -0.605140 -0.547683 -0.504295 -0.471478 -0.427595 -0.425203 -0.404155 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22.659412 22.667374 22.692632 31.468424 31.580312 22.048315 22.050281 15.962174 15.958804 15.958882 15.958571 15.957160 15.956408 15.956081 15.956098 1.617571 1.797481 1.399326 1.515287 1.532720 1.340910 1.395840 1.453521 1.426416 1.157899 1.278730 1.100698 1.212790 1.099549 1.125155 0.978023 1.103998 1.170907 1.152670 1.015745 1.157278 1.103353 1.152902 1.197307 1.270805 1.311317 1.507318 1.444428 1.612529 1.726912 1.332056 1.145276 1.239017 1.128523 1.246677 1.113823 1.006583 1.276217 1.137957 1.390714 1.163111 1.236358 1.114752 0.926691 1.384115 1.034348 1.149463 1.197680 1.381657 1.283898 1.167513 1.434660 1.359944 1.266293 1.545672 1.125676 1.594349 1.449028 1.329059 1.246120 1.200134 1.442082 1.848463 1.603335 1.715378 1.658740 1.974407 1.854000 1.634170 1.228655 2.298967 2.362935 2.028516 2.001191 2.250515 2.443643 2.110945 2.373910 2.239455 1.981709 2.023052 1.970524 1.921992 1.988192 2.169309 2.242305 2.522407 2.626370 2.966983 2.737427 3.038407 3.186004 3.033596 2.851629 2.911818 2.947097 2.855764 2.891758 2.706999 2.665484 2.650710 2.629494 2.586837 2.678751 2.699640 2.703513 2.796187 2.687408 2.775449 2.676908 2.998533 2.692943 2.774891 3.222779 3.065258 3.990697 57.416474 57.413349 57.404874 57.394242 57.381446 57.392689 57.390191 57.376967 80.073395 80.071410 4.222443130615D+02 PT939.200S 2018-04-24T22:28:26.000+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 N N 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 -0.116632 -0.538197 -0.044942 -0.519957 -0.421874 0.296112 -0.474820 -0.720033 -0.733086 -0.732155 0.198404 0.235244 0.244913 0.220891 0.195990 0.212506 0.220105 0.212264 0.220402 0.215406 0.232381 0.213024 0.207445 0.216675 0.207780 0.233542 0.251526 0.267084 0.00000 -9.90578 -9.88118 -9.87551 -9.87383 -9.87287 -0.84026 -0.78744 -0.72488 -0.63502 -0.62166 -0.60900 -0.60514 -0.54768 -0.50429 -0.47148 -0.42759 -0.42520 -0.40415 -0.39702 -0.38059 -0.37878 -0.35786 -0.34699 -0.34358 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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 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 -13.97016 -13.96609 -9.92894 -9.91371 -9.90657 -9.90578 -9.88118 -9.87551 -9.87383 -9.87287 -0.84026 -0.78744 -0.72488 -0.63502 -0.62166 -0.60900 -0.60514 -0.54768 -0.50429 -0.47148 -0.42759 -0.42520 -0.40415 -0.39702 -0.38059 -0.37878 -0.35786 -0.34699 -0.34358 -0.33395 -0.31655 -0.31205 -0.30258 -0.29196 -0.28427 -0.27909 -0.26541 -0.25888 -0.16990 -0.15027 0.05576 0.07174 0.08641 0.09908 0.11152 0.11666 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|28 H 1S|2S 1.15953 0.83069 0.83514 0.81337 0.88473 0.88878 1.19881 0.07515 0.08642 0.36670 1.15929 0.83125 0.82994 0.76398 0.92688 1.20995 0.94240 0.19782 0.54619 0.16289 1.17446 0.81403 0.74290 0.52739 0.78503 0.87735 0.89555 0.01107 0.03880 0.15201 1.17431 0.81422 0.72979 0.62962 0.86942 0.85280 0.93146 0.11390 0.11789 0.27651 1.17438 0.81422 0.73677 0.61959 0.87210 0.80120 0.93545 0.10957 0.09318 0.22693 1.17448 0.81406 0.74003 0.45111 0.81074 0.85561 0.85357 -0.00134 0.00090 0.01951 1.17437 0.81420 0.73499 0.63204 0.79469 0.92004 0.90419 0.05379 0.23488 0.17807 1.17426 0.81428 0.72435 0.69272 0.91311 0.91564 0.87338 0.22437 0.22455 0.15185 1.17427 0.81424 0.72623 0.69677 0.91629 0.86406 0.92213 0.21857 0.13882 0.23930 1.17427 0.81424 0.72554 0.70253 0.88206 0.91066 0.91072 0.17061 0.20832 0.21622 0.51663 0.30358 0.51660 0.24811 0.51329 0.26014 0.51836 0.26695 0.51504 0.30502 0.51653 0.27858 0.51478 0.26832 0.51201 0.27950 0.51008 0.27378 0.51199 0.27863 0.50952 0.26319 0.51306 0.27780 0.51046 0.28773 0.51264 0.26756 0.51051 0.28699 0.50960 0.26282 0.50338 0.23740 0.50319 0.22014 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 N N 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 -0.139317 -0.570588 -0.018596 -0.509905 -0.383396 0.281329 -0.441256 -0.708521 -0.710697 -0.715169 0.179787 0.235292 0.226571 0.214694 0.179948 0.204892 0.216903 0.208491 0.216142 0.209381 0.227286 0.209146 0.201806 0.219800 0.202503 0.227575 0.259221 0.276679 0.00000 3.36947749e-02 -4.08891068e-01 -3.07243710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0856 -1.0393 -0.7809 1.3028 -62.3877 -61.9667 -63.7259 -4.7335 1.1122 0.3551 0.3058 0.7267 -1.0325 -4.7335 1.1122 0.3551 12.9174 7.5839 15.4482 8.4955 -21.6511 8.2904 10.9782 0.7141 3.3102 0.6711 -1423.2342 -622.0083 -312.1742 -74.4519 -15.0044 -7.9282 9.1262 -54.6420 6.2009 -315.5835 -277.9295 -146.5530 3.7432 -16.4446 -4.5690 0 -424.5157435 5.134E-9 3.299E-5 0.2273176,0.5403048,-0.7676225,-3.5192214,0.8268992,0.2639833 C01[X(C8H18N2)] 0.0336948 -0.4088911 -0.3072437 @ -0.000045284 -0.000036051 0.000023230 0.000039933 0.000090633 -0.000048655 0.000065493 0.000056939 0.000032900 0.000036436 -0.000024574 0.000036512 0.000013338 0.000056188 0.000010422 -0.000020893 -0.000025864 -0.000059513 -0.000076193 -0.000025367 0.000078253 0.000048823 0.000006532 -0.000045751 0.000026863 -0.000050515 0.000070591 -0.000053229 0.000038606 0.000096288 -0.000040151 0.000012577 -0.000027637 -0.000020415 0.000003898 -0.000023581 -0.000036412 -0.000012294 -0.000024068 -0.000022626 -0.000005816 0.000001074 0.000024327 -0.000016411 0.000003256 0.000024037 -0.000012411 -0.000017336 0.000004558 0.000006338 -0.000018008 0.000006677 0.000002903 0.000011054 -0.000000091 -0.000002841 0.000018333 -0.000002520 -0.000018220 0.000002648 0.000006046 0.000006274 -0.000037139 -0.000012385 0.000001690 -0.000008305 0.000014757 0.000015072 -0.000029952 -0.000000276 -0.000018713 -0.000010157 0.000006030 0.000006531 -0.000020623 0.000011291 -0.000004756 -0.000034835 0.000012491 -0.000019106 0.000009884 -0.000010624 -0.000031240 0.000011118 124.099 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282395 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30529.inp" -scrdir="/scratch/" chk=000282395-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282395 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000143 0.000050 0.043689 0.015926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.210259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.7122358141 136 312 136 40 40 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 28 28 28 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 0 124.099 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846940 0.000000 1.515373 2.469035 0.000000 2.160354 3.176973 1.563376 0.000000 1.511445 4.413577 2.164882 1.562856 0.000000 1.497226 4.889361 2.641054 3.512067 2.607758 0.000000 2.575693 1.478142 1.536807 2.639805 3.445470 3.606743 0.000000 2.559359 5.425526 3.204384 3.942399 3.169346 1.561456 4.428139 0.000000 2.467411 4.818397 3.165876 4.455193 3.901974 1.548587 3.527466 2.533763 0.000000 2.447152 6.189799 3.903659 4.402196 3.081664 1.548818 4.817550 2.539395 2.529636 0.000000 2.212579 2.705234 1.116666 2.230449 2.810060 2.825719 2.181538 2.852391 3.267406 4.273945 0.000000 3.052084 3.523045 2.276261 1.099771 2.274918 4.212465 3.374125 4.267160 5.212293 5.159120 2.477828 0.000000 2.801667 3.108405 2.223627 1.101484 2.250046 4.277414 2.706819 4.935694 5.077993 5.029079 3.079280 1.794240 0.000000 2.206219 5.106777 3.058079 2.289780 1.104802 3.231932 4.084812 4.006756 4.494976 3.224682 3.852998 3.035506 2.533512 0.000000 2.216153 5.141338 2.823630 2.235227 1.112053 2.792216 4.282780 2.814508 4.261469 3.181176 3.091591 2.484522 3.105459 1.801450 0.000000 2.846350 2.185886 2.177036 3.562596 4.062684 3.456889 1.116262 4.346684 2.907628 4.693991 2.565513 4.312105 3.745726 4.704884 4.836630 0.000000 2.765662 2.110291 2.150660 2.784198 3.474588 3.968115 1.105394 5.037497 3.966040 4.898388 3.079865 3.686855 2.467819 3.822404 4.482777 1.783530 0.000000 2.847849 4.847606 2.934646 3.837253 3.507331 2.217745 4.083277 1.105969 2.797449 3.514648 2.232354 4.003332 4.862248 4.505352 3.219152 4.007955 4.887465 0.000000 3.502919 6.344547 4.226499 5.041290 4.188781 2.203106 5.321856 1.105485 2.766482 2.790683 3.829622 5.364807 6.017059 4.925555 3.786372 5.067106 5.938125 1.785144 0.000000 2.855264 5.871463 3.533226 3.826234 2.900512 2.219994 4.950657 1.105565 3.511407 2.790994 3.241742 3.988858 4.857800 3.679510 2.192327 5.082410 5.475709 1.792565 1.784418 0.000000 2.668197 4.808776 3.416776 4.647207 4.128942 2.189264 3.418111 3.501645 1.104260 2.784936 3.810944 5.553031 5.049305 4.517165 4.713967 2.728924 3.584983 3.805852 3.790713 4.371362 0.000000 2.779702 4.165146 2.912117 4.394655 4.210884 2.205308 3.085155 2.774010 1.105726 3.505148 2.763652 5.036287 5.036105 4.972196 4.572757 2.347473 3.776045 2.580406 3.097713 3.806841 1.791979 0.000000 3.434669 5.846270 4.207571 5.458366 4.766982 2.193607 4.605228 2.786248 1.105591 2.761308 4.169608 6.156316 6.135790 5.321540 4.962696 3.908257 5.057193 3.161075 2.560149 3.797656 1.797520 1.786784 0.000000 2.726317 6.570152 4.164322 4.276469 2.770888 2.204809 5.280944 2.802408 3.505038 1.106014 4.547999 4.921840 4.918830 2.750091 2.634635 5.365579 5.312655 3.820197 3.165706 2.598898 3.798830 4.373483 3.787285 0.000000 3.423208 7.030583 4.790898 5.410270 4.112578 2.197211 5.668265 2.776402 2.784426 1.105487 4.997419 6.101154 6.094586 4.293487 4.052412 5.391435 5.833149 3.800868 2.570188 3.116616 3.157547 3.795032 2.556599 1.787593 0.000000 2.665888 6.218435 4.137417 4.620796 3.375793 2.188861 4.770952 3.505588 2.766253 1.104355 4.729224 5.527475 5.026494 3.259321 3.770510 4.616532 4.626946 4.371021 3.799418 3.813063 2.563636 3.795113 3.097978 1.789880 1.797536 0.000000 4.224548 1.024936 2.775190 3.623264 4.834792 5.056621 2.114212 5.329696 4.920432 6.484950 2.579259 3.756492 3.798119 5.670956 5.391005 2.533700 2.998463 4.576205 6.188000 5.817037 5.098300 4.099548 5.858972 6.887876 7.232038 6.656862 0.000000 4.644567 1.023645 3.381007 4.002703 5.234738 5.703439 2.120503 6.361049 5.486192 6.936430 3.708674 4.388383 3.709490 5.808282 6.044906 2.634395 2.388248 5.809886 7.250012 6.843680 5.316035 4.839147 6.505032 7.362598 7.781814 6.839985 1.698154 0.000000 C8H18N2 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 0 124.099 AuxInfo=1/0/N:8,9,10,4,5,7,3,6,2,1/E:(1,2,3)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1s4;s1;s2s3;s6;s6;s6;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9919325 0.8678704 0.7296357 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= 4656 NPrTT= 22842 LenC2= 4532 LenP2D= 15845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.93D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -424.241679517427 -424.323263606347 -0.081584088920 -424.512128299865 -0.188864693518 -424.512893028685 -0.000764728820 -424.515596750732 -0.002703722047 -424.515641108539 -0.000044357806 -424.515647514197 -0.000006405658 -424.515719872061 -0.000072357864 -424.515720084691 -0.000000212630 -424.515720091528 -0.000000006837 -424.515720122493 -0.000000030964 -424.515720123067 -0.000000000575 -424.515720123188 -0.000000000120 -424.515720123188 0.000000000000 -424.515720123 14 4.222444712684e+02 -2.161714684782e+03 7.272422575763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692287. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 9.17D+01 1.82D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 5.55D+00 3.18D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 8.17D-03 8.63D-03. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 1.10D-06 9.94D-05. 31 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 4.37D-11 7.17D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 1.77D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.404 -0.597 97.458 -0.460 -0.485 87.312 163.300 -0.989 151.445 -1.237 -2.242 145.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.500S 2018-04-24T22:32:50.000+02:00 -13.97014 -13.96608 -9.92893 -9.91371 -9.90657 -9.90578 -9.88117 -9.87551 -9.87383 -9.87287 -0.84025 -0.78744 -0.72488 -0.63502 -0.62166 -0.60900 -0.60514 -0.54768 -0.50429 -0.47148 -0.42759 -0.42520 -0.40415 -0.39702 -0.38059 -0.37878 -0.35786 -0.34699 -0.34359 -0.33395 -0.31655 -0.31205 -0.30258 -0.29196 -0.28427 -0.27909 -0.26541 -0.25888 -0.16989 -0.15026 0.05575 0.07174 0.08640 0.09908 0.11152 0.11667 0.12013 0.12904 0.13077 0.13274 0.14598 0.14932 0.15567 0.16624 0.16841 0.17505 0.18373 0.18550 0.19784 0.20489 0.21184 0.21467 0.22151 0.22934 0.24366 0.25103 0.26585 0.27177 0.28616 0.28920 0.30387 0.31778 0.32962 0.33196 0.34760 0.35751 0.37629 0.38315 0.38441 0.39491 0.41168 0.41939 0.42813 0.44678 0.46800 0.47656 0.49328 0.50168 0.51417 0.52938 0.54688 0.58423 0.60686 0.66776 0.68996 0.74049 0.80935 0.85336 0.89997 0.91357 0.93752 0.95158 0.95908 0.97378 0.99641 0.99874 1.00499 1.02847 1.06117 1.06529 1.09620 1.11375 1.12096 1.13744 1.16088 1.17686 1.19183 1.21864 1.22436 1.25982 1.28344 1.31590 1.33841 1.39627 1.46831 1.61914 22.48250 22.53623 22.57784 22.64111 22.65027 22.65941 22.66738 22.69264 31.46843 31.58033 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 N N 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 -0.139188 -0.570558 -0.018534 -0.509992 -0.383441 0.281301 -0.441361 -0.708474 -0.710776 -0.715216 0.179777 0.235317 0.226576 0.214683 0.179971 0.204927 0.216917 0.208485 0.216129 0.209379 0.227289 0.209153 0.201815 0.219817 0.202521 0.227585 0.259220 0.276676 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.139188 -0.034662 0.161243 -0.048098 0.011213 0.281301 -0.019517 -0.074481 -0.072519 -0.065292 0.00000 -1.95509028e-02 -3.97240644e-01 3.23372756e-01 1.14403989e+02 -5.96537025e-01 9.74579820e+01 -4.60453755e-01 -4.85030436e-01 8.73117904e+01 -18.1785 -11.4357 -0.0006 -0.0001 0.0002 0.9681 44.4766 85.4918 96.9987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3469 85.3594 96.8949 159.4694 187.2427 193.3160 206.8761 232.9754 254.1943 266.9519 297.1092 321.7813 355.3598 395.7319 422.4320 480.5412 519.2346 578.4881 592.5757 756.9146 789.9988 824.1738 893.0594 896.6422 911.0981 916.2520 937.6910 956.0629 995.8202 1003.5945 1013.0242 1062.0926 1070.6586 1074.2014 1099.5842 1136.7837 1175.1879 1198.8075 1219.1598 1227.2422 1232.7260 1236.3177 1253.5507 1275.2164 1301.7257 1338.7181 1362.8458 1369.1655 1374.3968 1392.5250 1452.1524 1459.5181 1464.9137 1467.2177 1473.7451 1477.5879 1486.6371 1491.8619 1497.3584 1637.8456 2891.0677 2899.9610 2938.3042 2972.1514 2975.3545 2980.3669 3025.2093 3038.4528 3046.9279 3065.7858 3067.5598 3071.7547 3076.5324 3083.5240 3089.5483 3119.1948 3460.1862 3587.8767 2.6573 2.8817 1.9762 1.7639 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