Gaussian 09 GINC-KIMIK2020 CBGUSER 000277540 EM64L-G09RevD.01 20-Mar-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 136.1097 0 1 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10957.inp" -scrdir="/scratch/" chk=000277540.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 000277540 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 2 9 10 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 26 27 28 29 1.4117 1.3042 1.502 1.5028 1.5333 1.533 1.1084 1.1073 1.535 1.1078 1.1077 1.535 1.1085 1.1079 1.5301 1.1072 1.1089 1.5128 1.1129 1.1079 1.5091 1.1157 1.115 1.1035 1.0996 1.0994 1.0997 1.1046 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 10 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 1 1 7 2 2 2 24 24 25 2 2 2 27 27 28 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 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 120.4363 106.9148 112.2008 109.898 113.2124 109.0404 109.8212 109.0259 109.8253 105.6291 113.2247 108.9358 109.6815 109.17 109.8639 105.6822 113.2161 110.0259 109.1425 109.6593 108.905 105.6022 113.2898 110.1006 108.9678 110.144 108.4352 105.5931 111.7907 109.1428 110.8881 109.9296 109.3511 105.5497 116.6662 109.1956 109.7099 108.5089 107.5349 104.5325 114.7324 125.785 119.4812 108.8669 114.6345 108.2386 107.5221 108.018 109.3784 114.4133 109.3072 108.4544 108.2819 108.6268 107.5467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 2 2 1 1 1 11 11 11 1 1 1 10 10 10 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 22 22 23 23 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 2 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 11 7 8 24 25 26 24 25 26 27 28 29 27 28 29 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 1 8 1 8 1 8 1 7 1 7 1 7 -162.7781 76.6693 175.5595 -4.8703 56.0458 -64.4004 173.2253 178.0572 57.6109 -64.7633 58.1331 -63.4707 179.5494 -60.6774 177.7188 60.7389 -64.6584 173.6741 58.4468 173.7914 52.1239 -63.1034 58.4923 -63.1752 -178.4025 67.4577 -55.6331 -171.0711 -170.984 65.9253 -49.5128 -55.6908 -178.7815 65.7804 84.9166 -38.9168 -154.2863 -153.5474 82.6193 -32.7502 -38.0879 -161.9212 82.7093 -87.0864 151.0867 35.2253 36.2065 -85.6204 158.5182 151.3089 29.4821 -86.3793 -69.7602 166.8045 52.7904 54.0494 -69.3859 176.6 169.142 45.7067 -68.3075 -114.1547 66.2458 7.2183 -172.3811 122.6581 -56.9414 -177.0503 2.5012 -53.2623 126.2893 59.2752 -121.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5029 LenP2D= 17313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.12D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00320 0.00345 0.00491 0.00615 0.00734 0.01160 0.02097 0.02235 0.02785 0.02984 0.03474 0.03643 0.04348 0.04499 0.04637 0.04695 0.05017 0.05389 0.05606 0.05995 0.06485 0.06884 0.06928 0.07134 0.07272 0.07388 0.07969 0.08520 0.08743 0.08752 0.08796 0.09020 0.09494 0.10014 0.12422 0.12514 0.12604 0.14880 0.15563 0.15895 0.15967 0.16002 0.16191 0.16287 0.16821 0.18408 0.21272 0.21430 0.22872 0.24491 0.27568 0.27885 0.28644 0.28936 0.29177 0.29940 0.30918 0.31891 0.31944 0.32047 0.32352 0.32518 0.32715 0.32756 0.32792 0.32825 0.32841 0.32848 0.32880 0.32921 0.33067 0.33221 0.33334 0.33585 0.33654 0.33745 0.33968 0.39559 0.57574 0.77087 RFO step: Lambda=-3.20216425D-07. 1 2 3 0.00141970 0.00000209 0.00000000 0.00000201 0.00000074 0.00000074 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 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 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 2.74855 2.49632 2.80128 2.81023 2.92741 2.92070 2.09572 2.09886 2.93108 2.09426 2.09678 2.94584 2.09367 2.09493 2.92799 2.09602 2.09399 2.87654 2.08633 2.09503 2.87646 2.10052 2.10007 2.07965 2.10474 2.08734 2.10691 2.07984 2.08620 2.05993 1.87318 1.99570 1.94094 2.01514 1.90269 1.89010 1.89181 1.90266 1.85497 1.98888 1.88566 1.91716 1.89898 1.91117 1.85715 2.01284 1.91893 1.89331 1.88433 1.88788 1.86053 2.00754 1.89952 1.91033 1.92394 1.86594 1.84994 1.97052 1.89488 1.91024 1.87541 1.92852 1.88165 2.02424 1.88475 1.92243 1.91663 1.85984 1.84832 1.99857 2.18048 2.10163 1.90063 1.96631 1.90012 1.89055 1.89988 1.90540 1.95444 1.94125 1.89196 1.89552 1.89481 1.88406 -2.87667 1.24486 3.09541 0.02994 0.92003 -1.17779 2.98919 3.11477 1.01695 -1.09925 0.95669 -1.16785 3.04661 -1.16821 2.99044 0.92171 -1.18253 2.98811 0.96910 2.96687 0.85432 -1.16469 0.95570 -1.15685 3.10732 0.99284 -1.14218 3.11268 3.13243 0.99741 -1.03091 -1.13868 3.00948 0.98116 1.50993 -0.65827 -2.67271 -2.66814 1.44685 -0.56759 -0.64494 -2.81314 1.45561 -1.30652 2.89907 0.84937 0.84689 -1.23070 3.00278 2.85389 0.77630 -1.27340 -0.88592 -3.04471 1.22766 1.26936 -0.88943 -2.90024 -3.01070 1.11370 -0.89711 -1.67772 1.39151 0.41113 -2.80283 2.45971 -0.75424 2.63944 -0.42182 -1.50163 1.72029 0.49268 -2.56858 0.00020 -0.00010 0.00016 0.00011 -0.00006 -0.00006 -0.00001 0.00000 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-0.00022 -0.00025 -0.00021 -0.00018 -0.00022 -0.00017 0.00005 -0.00001 0.00005 0.00018 0.00012 0.00017 0.00038 0.00045 0.00042 0.00034 0.00041 0.00038 0.00036 0.00043 0.00040 -0.00017 -0.00024 -0.00028 -0.00013 -0.00019 -0.00023 -0.00015 -0.00021 -0.00025 -0.00012 -0.00007 -0.00006 -0.00017 -0.00012 -0.00011 -0.00019 -0.00014 -0.00013 -0.00007 0.00004 0.00001 0.00002 0.00013 0.00010 -0.00002 0.00008 0.00006 -0.00011 0.00005 -0.00001 -0.00012 0.00003 -0.00003 -0.00013 0.00002 -0.00004 0.00022 0.00011 0.00014 0.00003 0.00023 0.00012 -0.00011 0.00001 -0.00025 -0.00013 -0.00020 -0.00009 0.00052 -0.00022 0.00049 0.00036 -0.00014 -0.00015 -0.00003 -0.00001 -0.00013 -0.00003 -0.00003 -0.00016 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00013 -0.00010 -0.00011 0.00002 -0.00011 -0.00001 -0.00013 0.00001 -0.00015 0.00002 -0.00004 0.00013 0.00009 -0.00056 -0.00035 0.00018 -0.00013 -0.00005 -0.00010 0.00008 0.00000 -0.00004 -0.00011 0.00015 -0.00017 0.00013 0.00003 0.00005 0.00010 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-0.00073 -0.00070 -0.00003 0.00009 0.00015 0.00032 0.00043 0.00049 0.00023 0.00035 0.00041 0.00007 0.00050 0.00028 0.00029 0.00071 0.00050 0.00030 0.00072 0.00051 0.00024 0.00045 0.00001 0.00022 0.00014 0.00035 -0.00020 -0.00042 -0.00060 -0.00082 -0.00042 -0.00065 2.74912 2.49603 2.80177 2.81057 2.92731 2.92057 2.09568 2.09886 2.93097 2.09424 2.09675 2.94562 2.09363 2.09495 2.92795 2.09597 2.09403 2.87655 2.08649 2.09492 2.87628 2.10057 2.09995 2.07962 2.10461 2.08736 2.10677 2.07985 2.08615 2.05986 1.87314 1.99527 1.94053 2.01539 1.90257 1.89002 1.89170 1.90271 1.85496 1.98885 1.88554 1.91736 1.89875 1.91130 1.85719 2.01295 1.91906 1.89318 1.88445 1.88767 1.86050 2.00774 1.89963 1.91005 1.92384 1.86594 1.84999 1.97033 1.89474 1.91030 1.87548 1.92872 1.88163 2.02418 1.88460 1.92256 1.91643 1.85995 1.84851 1.99859 2.18062 2.10147 1.90070 1.96635 1.90022 1.89051 1.89978 1.90531 1.95472 1.94079 1.89167 1.89560 1.89500 1.88428 -2.87546 1.24692 3.09520 0.02953 0.92103 -1.17682 2.99017 3.11493 1.01708 -1.09911 0.95948 -1.16502 3.04961 -1.16473 2.99395 0.92540 -1.18189 2.98914 0.97003 2.96757 0.85541 -1.16370 0.95651 -1.15565 3.10843 0.99249 -1.14287 3.11203 3.13201 0.99665 -1.03164 -1.13914 3.00869 0.98040 1.50963 -0.65866 -2.67307 -2.66877 1.44612 -0.56829 -0.64557 -2.81387 1.45491 -1.30655 2.89916 0.84952 0.84721 -1.23027 3.00328 2.85413 0.77665 -1.27299 -0.88585 -3.04422 1.22795 1.26965 -0.88872 -2.89974 -3.01040 1.11442 -0.89660 -1.67748 1.39195 0.41113 -2.80262 2.45985 -0.75389 2.63924 -0.42224 -1.50223 1.71947 0.49226 -2.56923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000035 0.008075 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.412022e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 2 9 10 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 26 27 28 29 1.4545 1.321 1.4824 1.4871 1.5491 1.5456 1.109 1.1107 1.5511 1.1082 1.1096 1.5589 1.1079 1.1086 1.5494 1.1092 1.1081 1.5222 1.104 1.1086 1.5222 1.1115 1.1113 1.1005 1.1138 1.1046 1.1149 1.1006 1.104 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 2 1 1 10 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 1 1 7 2 2 2 24 24 25 2 2 2 27 27 28 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 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 118.0255 107.3254 114.3451 111.2077 115.4592 109.0164 108.2949 108.3924 109.0142 106.282 113.9544 108.0406 109.845 108.8034 109.5022 106.4066 115.3274 109.9464 108.4787 107.9643 108.1677 106.6008 115.0235 108.8346 109.4537 110.2335 106.9104 105.994 112.9024 108.5684 109.4484 107.4528 110.4958 107.8104 115.9803 107.988 110.147 109.8149 106.5611 105.901 114.5095 124.9325 120.4144 108.898 112.661 108.8689 108.3206 108.8549 109.1712 111.9812 111.2255 108.4011 108.6055 108.5649 107.9487 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 2 2 1 1 1 11 11 11 1 1 1 10 10 10 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 22 22 23 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 2 2 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 11 7 8 24 25 26 24 25 26 27 28 29 27 28 29 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 1 8 1 8 1 8 1 7 1 7 1 -164.8211 71.3251 177.3538 1.7157 52.7141 -67.4823 171.268 178.4634 58.267 -62.9826 54.8142 -66.9126 174.5578 -66.9334 171.3398 52.8102 -67.7537 171.2061 55.5251 169.9892 48.9491 -66.732 54.7573 -66.2828 178.0361 56.8855 -65.4421 178.3434 179.4751 57.1476 -59.067 -65.2417 172.4308 56.2162 86.5125 -37.7159 -153.1347 -152.8731 82.8985 -32.5203 -36.9524 -161.1808 83.4004 -74.8583 166.1042 48.6652 48.5234 -70.514 172.0469 163.516 44.4785 -72.9605 -50.7597 -174.4492 70.3399 72.7289 -50.9605 -166.1714 -172.5003 63.8102 -51.4007 -96.1264 79.7274 23.5558 -160.5904 140.9312 -43.215 151.2289 -24.1685 -86.0372 98.5654 28.2286 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.411713 0.000000 4.493430 5.539761 0.000000 4.455816 5.178833 1.533309 0.000000 3.424105 4.619557 1.532977 2.560064 0.000000 3.825030 4.420509 2.561947 1.535014 3.129962 0.000000 2.374941 3.706573 2.561572 3.157956 1.535048 2.941295 0.000000 2.506009 2.903656 3.338081 2.560239 3.198611 1.530115 2.610132 0.000000 1.304218 2.357823 3.324408 3.226648 2.523665 2.586731 1.512763 1.509085 0.000000 2.341528 1.501991 6.636189 6.450625 5.498796 5.845138 4.659168 4.350888 3.565600 0.000000 2.419593 1.502760 6.297655 5.775078 5.579328 4.668946 4.440451 3.235555 3.074029 2.459813 0.000000 5.382867 6.400932 1.108361 2.165259 2.164780 3.503880 3.500722 4.303932 4.294738 7.405557 7.269778 0.000000 4.962759 6.093067 1.107310 2.174536 2.174297 2.803531 2.781557 3.789460 3.757541 7.234029 6.673168 1.765188 0.000000 5.534442 6.198438 2.163494 1.107809 3.500379 2.168018 4.169988 3.460102 4.289817 7.505791 6.691835 2.435142 2.518546 0.000000 4.388810 4.926385 2.173011 1.107669 2.799611 2.176848 3.541185 2.662306 3.335705 6.103713 5.693406 2.518017 3.090592 1.765655 0.000000 3.279352 4.280397 2.177780 2.783610 1.108531 3.465422 2.174897 3.238320 2.606752 5.035452 5.442342 2.542235 3.094309 3.765256 2.564951 0.000000 4.125755 5.406984 2.165956 3.499787 1.107914 4.161508 2.164694 4.269837 3.418281 6.098303 6.417611 2.421991 2.539144 4.306104 3.760300 1.765490 0.000000 4.065790 4.849274 2.671706 2.179557 3.242059 1.107241 2.799424 2.175809 2.820381 6.250389 4.949485 3.696957 2.469869 2.663046 3.078767 3.880739 4.120326 0.000000 4.637259 4.981733 3.463843 2.166198 4.202481 1.108884 4.030232 2.154991 3.500777 6.456737 5.011075 4.272380 3.645549 2.335149 2.658730 4.455606 5.232585 1.765130 0.000000 2.445718 3.856613 3.457591 4.232605 2.171495 4.037017 1.112916 3.533730 2.162124 4.494307 4.655039 4.259094 3.609859 5.241024 4.540652 2.682121 2.321276 3.825564 5.112076 0.000000 3.117009 4.378237 2.663986 3.249391 2.190140 2.803306 1.107949 2.863245 2.150989 5.444641 4.798197 3.685976 2.441369 4.094484 3.928619 3.078346 2.696815 2.251045 3.823995 1.768398 0.000000 2.791967 2.844091 4.342316 3.501501 4.215046 2.169972 3.362047 1.115742 2.142718 4.343404 2.630708 5.345949 4.636631 4.256314 3.662716 4.306799 5.246004 2.571023 2.391782 4.157810 3.423810 0.000000 2.810738 2.842836 3.725024 2.759592 3.574082 2.176082 3.319592 1.115024 2.129447 4.193607 3.402352 4.508933 4.411216 3.613154 2.401859 3.265529 4.659520 3.097340 2.546661 4.180939 3.801003 1.764231 0.000000 2.547549 2.132018 6.410010 6.366536 5.169447 6.019989 4.582050 4.609784 3.693478 1.103461 3.413861 7.052963 7.102834 7.440226 5.922103 4.562363 5.659766 6.480763 6.725588 4.344119 5.515929 4.853845 4.349052 0.000000 2.697906 2.200460 7.136764 7.097240 5.915953 6.410937 4.900450 4.958286 3.993974 1.099620 2.755438 7.950820 7.615145 8.169788 6.877284 5.598316 6.398722 6.649809 7.073649 4.529704 5.591521 4.867042 5.002962 1.776915 0.000000 3.287627 2.120900 7.452748 7.099842 6.408564 6.458465 5.631174 4.934929 4.411286 1.099381 2.717859 8.201677 8.098539 8.107614 6.657944 5.865414 7.069090 6.958921 6.931829 5.554700 6.395577 4.803909 4.611593 1.782342 1.794448 0.000000 2.744585 2.198569 6.764184 6.415502 5.957668 5.254726 4.639860 3.920695 3.499629 2.775896 1.099701 7.778389 7.008092 7.346384 6.463561 5.956736 6.683303 5.323185 5.665678 4.660189 4.879348 3.292960 4.297966 3.777466 2.618444 3.154504 0.000000 2.710111 2.139191 5.821780 5.141468 5.353963 3.878728 4.242338 2.594171 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0.01417 -0.12312 0.00877 -0.01065 0.01492 -0.00118 -0.00792 0.00096 0.00067 -0.00138 -0.00072 0.00668 -0.00411 -0.00044 -0.00023 0.00041 0.00399 -0.00096 0.00001 0.00002 0.00002 0.00005 -0.00016 0.00048 0.00542 0.00168 -0.00169 -0.00243 -0.00191 0.00883 -0.00460 0.01179 0.02089 -0.00134 -0.01203 0.00558 0.02969 0.04786 0.04052 0.00536 -0.06857 0.00482 0.05690 0.11717 0.06864 0.02655 -0.01788 0.06178 0.07371 0.03028 0.01139 -0.00439 -0.07348 -0.02696 -0.04200 0.04852 0.13175 -0.45606 0.10316 0.18239 -0.07013 -0.03445 -0.53969 -0.25778 0.30480 -0.80814 -0.35437 -0.20956 0.09721 -0.07411 -0.19617 1.45527 0.16563 0.03024 -0.41801 0.64760 0.53919 -0.63154 0.27500 -0.25463 -0.16068 0.00929 -0.13003 0.21869 -0.08714 -0.05514 0.47984 0.10952 0.03556 -0.18487 -0.09613 -0.00563 -0.04711 0.62278 -0.39302 0.29188 -0.45259 0.66467 0.10513 -0.27642 0.03910 -0.25157 -0.04274 0.56176 0.14154 0.39771 -0.31947 0.03534 0.35988 0.24711 0.36392 -0.10565 0.73262 -0.38555 -0.29771 -0.38561 -0.02575 0.12705 0.98530 -0.32871 -0.24384 0.37965 -0.70154 -1.15238 -0.41072 -0.03849 0.55395 -0.94872 0.39030 -0.80568 -0.25894 -0.28317 -0.82835 0.08538 0.04694 1.68363 0.30250 0.45281 -0.15473 0.51621 0.07156 0.17943 -0.03375 -0.36299 0.11031 0.03096 -0.26241 -0.02494 -0.04100 0.06535 -0.08278 -0.01600 0.14399 0.00437 0.00883 0.01390 0.00781 0.04067 0.00600 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.15987 0.83010 0.89497 0.77653 0.89481 1.09744 0.89106 -0.02037 0.24808 0.27123 1.15956 0.83068 0.85186 0.77362 0.89956 1.06129 0.99050 0.10403 0.24992 0.19636 1.17430 0.81425 0.72587 0.60767 0.88466 0.86333 0.91072 0.15759 0.06264 0.20580 1.17429 0.81425 0.72578 0.61694 0.89560 0.87872 0.88764 0.12201 0.11909 0.14649 1.17429 0.81423 0.72632 0.61787 0.87213 0.90482 0.88393 0.08325 0.15915 0.15686 1.17427 0.81421 0.72279 0.62577 0.85850 0.92030 0.88735 0.05511 0.16936 0.14661 1.17426 0.81414 0.72379 0.66638 0.88822 0.90159 0.89071 0.09587 0.19487 0.14987 1.17424 0.81416 0.72480 0.62697 0.89149 0.88030 0.91459 0.10410 0.15042 0.19139 1.17448 0.81401 0.77307 0.35099 0.87134 0.89817 0.76609 -0.04402 0.07914 0.18958 1.17432 0.81425 0.74024 0.66494 0.86807 0.90145 0.89968 0.16675 0.17961 0.19193 1.17428 0.81431 0.73454 0.69064 0.92026 0.92499 0.83311 0.19896 0.20056 0.13455 0.51579 0.28161 0.51501 0.28780 0.51591 0.28798 0.51438 0.29040 0.51297 0.27533 0.51554 0.27652 0.51449 0.29051 0.51479 0.28920 0.50829 0.25512 0.51305 0.29514 0.51183 0.28786 0.50391 0.26369 0.51188 0.24675 0.51413 0.27565 0.51492 0.27570 0.51333 0.26701 0.51673 0.26439 0.51322 0.26084 -0.2428 -1.0905 -0.8876 1.4269 -63.2149 -70.3946 -68.5537 -1.5233 -0.8177 1.1097 4.1728 -3.0069 -1.1660 -1.5233 -0.8177 1.1097 26.2083 7.0650 -14.8449 -4.4581 1.8823 -4.4467 0.7203 4.0513 -6.9361 2.6974 -2172.1469 -538.2835 -312.4336 -62.3045 -26.0556 -62.9232 -72.3150 -33.0734 -74.7404 -465.6729 -421.3793 -143.7933 -18.6075 -14.5596 -16.0695 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 0 136.1097 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454470 0.000000 4.310498 5.337635 0.000000 4.163403 4.817938 1.549121 0.000000 3.322763 4.582115 1.545568 2.616677 0.000000 3.808289 4.327748 2.599359 1.551061 3.246990 0.000000 2.393842 3.750650 2.623021 3.173842 1.558870 3.026028 0.000000 2.522848 2.876479 3.431195 2.615265 3.394063 1.549426 2.641976 0.000000 1.320998 2.380350 3.286976 3.108819 2.567890 2.604608 1.522199 1.522155 0.000000 2.365810 1.482372 6.328393 5.951303 5.391592 5.688586 4.724607 4.307333 3.588987 0.000000 2.471893 1.487109 6.230295 5.595023 5.578463 4.715204 4.462862 3.176489 3.067585 2.450272 0.000000 5.112581 6.102093 1.109009 2.179277 2.168023 3.533893 3.553022 4.411351 4.233695 6.950540 7.122756 0.000000 4.942711 6.030040 1.110671 2.171074 2.177367 2.790071 2.911313 3.817698 3.783661 7.120396 6.743186 1.775997 0.000000 5.248952 5.806521 2.165943 1.108234 3.535673 2.177631 4.215496 3.502270 4.190234 6.940010 6.525016 2.416125 2.520021 0.000000 3.850164 4.312007 2.190422 1.109570 2.845501 2.187699 3.455998 2.712640 3.085783 5.294124 5.269783 2.560292 3.094232 1.775942 0.000000 3.079781 4.213278 2.187369 2.921532 1.107922 3.723339 2.173231 3.638553 2.708179 4.793670 5.425998 2.484259 3.094902 3.850411 2.712963 0.000000 4.125905 5.478839 2.168842 3.545431 1.108588 4.209047 2.176399 4.417764 3.484646 6.164109 6.462568 2.474628 2.466262 4.325355 3.854852 1.777153 0.000000 4.285996 5.002114 2.682702 2.178725 3.335393 1.109166 2.975609 2.195380 2.978077 6.383571 5.251713 3.690953 2.425313 2.658316 3.077485 4.088099 4.099249 0.000000 4.605523 4.841975 3.497517 2.185974 4.314280 1.108093 4.113569 2.151140 3.509566 6.228226 5.053087 4.293148 3.632588 2.351578 2.679726 4.713776 5.278193 1.770712 0.000000 2.449387 3.895323 3.535344 4.228764 2.178317 4.104151 1.104037 3.510734 2.131680 4.610654 4.608829 4.330039 3.806706 5.276520 4.399198 2.557797 2.391993 4.023296 5.175009 0.000000 3.241135 4.493360 2.796288 3.356973 2.193175 2.923395 1.108641 2.828818 2.174384 5.606450 4.926155 3.817812 2.650882 4.263063 3.937458 3.088272 2.593552 2.473999 3.962966 1.787941 0.000000 3.026693 3.210120 4.312394 3.542192 4.252352 2.167944 3.217497 1.111546 2.167849 4.688641 2.978749 5.352115 4.487774 4.313449 3.772607 4.613657 5.184730 2.448733 2.481651 3.959526 3.127896 0.000000 2.647735 2.471632 4.025512 2.962490 4.018506 2.195875 3.466630 1.111309 2.125158 3.837870 2.868093 4.856336 4.600640 3.751808 2.667580 3.980674 5.103291 3.105342 2.432113 4.245807 3.854499 1.774095 0.000000 2.534194 2.113120 5.988461 5.741383 5.009836 5.770309 4.640486 4.566719 3.711202 1.100503 3.397223 6.462807 6.877856 6.715109 4.988019 4.237055 5.723338 6.502365 6.386297 4.509034 5.644308 5.164111 4.112346 0.000000 2.718173 2.170288 6.912168 6.702360 5.807495 6.359708 4.977707 4.925027 4.016225 1.113781 2.734837 7.576104 7.623737 7.741990 6.148525 5.284694 6.448882 6.919774 6.974182 4.632907 5.813998 5.166250 4.637079 1.795044 0.000000 3.324837 2.115793 7.115953 6.554139 6.316905 6.253547 5.693170 4.878167 4.435408 1.104573 2.711239 7.710825 7.936393 7.464200 5.814966 5.687201 7.149674 7.037437 6.633413 5.667581 6.537014 5.194235 4.206322 1.793566 1.807927 0.000000 2.741541 2.166971 6.709928 6.277929 5.882496 5.359302 4.597377 3.826145 3.428587 2.795723 1.114929 7.640836 7.134353 7.261657 6.051606 5.803760 6.636600 5.718370 5.804536 4.514981 4.993473 3.495091 3.770995 3.775387 2.618193 3.203741 0.000000 2.813946 2.146610 5.892370 5.129047 5.462872 4.027145 4.313043 2.564881 2.913228 3.410419 1.100604 6.851595 6.285838 5.979782 4.962489 5.486231 6.391912 4.503919 4.239866 4.665525 4.568837 2.093433 2.374459 4.238303 3.782433 3.669392 1.799279 0.000000 3.398101 2.113462 7.105960 6.334596 6.522498 5.487051 5.504736 4.002808 4.063013 2.623494 1.103972 7.946250 7.676032 7.195401 5.895824 6.270678 7.441547 6.120474 5.667940 5.661752 5.996913 3.803483 3.453454 3.645374 2.969823 2.412037 1.801547 1.782960 0.000000 1.9562215 0.6266941 0.5533133 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5040 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.300320589942 -462.373871172836 -0.073550582894 -462.544089527393 -0.170218354557 -462.538346578665 0.005742948728 -462.554643820056 -0.016297241391 -462.555353422500 -0.000709602444 -462.555385279585 -0.000031857085 -462.555389923890 -0.000004644306 -462.555582816621 -0.000192892731 -462.555583966411 -0.000001149790 -462.555583934191 0.000000032221 -462.555583984965 -0.000000050774 -462.555583994067 -0.000000009102 -462.555583994794 -0.000000000726 -462.555583994810 -0.000000000016 -462.555583994811 -0.000000000001 -462.555583995 16 4.603926987741e+02 -2.378515089822e+03 8.036128175796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.55254622e-02 -4.29021117e-01 -3.49214485e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008486356 0.023635249 0.010177640 0.028713578 -0.004556025 -0.005108200 -0.008658322 0.000230256 0.008331244 -0.009097822 -0.004291621 -0.001285457 -0.008193642 0.005797867 0.003861751 0.000173414 -0.006960850 -0.003771055 0.007218475 0.010473146 -0.005323567 0.009259608 -0.010217254 -0.001342322 -0.003544295 0.006128064 -0.010937919 -0.007545406 -0.009301863 0.006859778 -0.005325061 -0.012954479 0.008240323 -0.000524385 -0.000354939 0.000979545 0.000793585 0.000352394 -0.001727925 -0.001070696 0.000294663 -0.000512097 0.001120289 -0.000208766 0.000686462 0.000140426 0.000002505 -0.000358365 -0.000550306 0.000083067 -0.000986119 -0.001120450 -0.000145170 -0.000432935 0.001580095 0.000127968 0.000966897 0.003516160 -0.007872642 0.000789525 -0.003877830 0.000129131 0.000357389 -0.006062603 0.000238939 0.002694483 0.001349003 0.000158974 -0.001921640 -0.001022679 -0.001382680 -0.001542639 0.000903150 0.004322697 -0.007563797 0.002985132 -0.002380943 0.000411223 0.000886413 0.008889619 -0.002094842 0.004503693 0.000758319 -0.000286708 0.001936834 -0.000995625 0.000839326 0.028713578 0.006250932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.565065014959 -462.565086485299 -0.000021470340 -462.565084970692 0.000001514607 -462.565086723685 -0.000001752993 -462.565086757691 -0.000000034005 -462.565086762955 -0.000000005265 -462.565086763564 -0.000000000609 -462.565086763561 0.000000000003 -462.565086763563 -0.000000000002 -462.565086764 9 4.600960470800e+02 -2.375222648570e+03 8.021814191299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -14.013214 -13.996892 -9.924565 -9.911527 -9.901020 -9.893039 -9.890940 -9.886743 -9.885700 -9.885459 -9.885338 -0.883888 -0.768683 -0.722405 -0.683938 -0.654665 -0.632989 -0.585275 -0.569947 -0.530634 -0.497008 -0.461329 -0.433947 -0.410968 -0.401295 -0.393349 -0.387358 -0.377681 -0.368991 -0.352374 -0.347188 -0.341046 -0.328430 -0.320238 -0.313386 -0.300847 -0.280894 -0.273890 -0.271412 -0.261368 -0.254518 -0.214281 -0.149068 -0.025349 0.082745 0.090498 0.102086 0.104578 0.108792 0.115104 0.120447 0.126698 0.134909 0.136920 0.146930 0.150982 0.157853 0.169147 0.175723 0.181580 0.183971 0.188620 0.196864 0.203802 0.205815 0.209087 0.214027 0.225621 0.240923 0.243512 0.249890 0.258770 0.269813 0.283422 0.295831 0.302828 0.310810 0.320972 0.323632 0.331675 0.336279 0.352486 0.366521 0.370293 0.382685 0.387386 0.408727 0.415033 0.431087 0.462990 0.464590 0.477571 0.496408 0.515900 0.527226 0.540926 0.548581 0.574567 0.602996 0.617455 0.638395 0.656074 0.708686 0.745558 0.771124 0.796556 0.854860 0.870549 0.922336 0.938389 0.955594 0.972670 0.986757 0.998145 1.012177 1.052319 1.064448 1.080484 1.098039 1.101070 1.122749 1.127831 1.135274 1.143285 1.153912 1.180657 1.228943 1.230484 1.279134 1.303036 1.356595 1.413657 1.436261 1.513629 1.516938 22.445800 22.542656 22.552808 22.591618 22.599806 22.652275 22.678304 22.688189 22.698747 31.504889 31.557689 22.050068 22.046862 15.956043 15.957334 15.957085 15.956686 15.958227 15.956706 15.958631 15.958995 15.957981 1.903023 1.704728 1.449307 1.384278 1.511834 1.439443 1.408284 1.527763 1.517050 1.211558 1.411461 1.079858 1.125219 1.025428 1.058880 1.118668 1.148432 1.031681 1.117866 1.119339 1.048603 1.228472 1.199610 1.257008 1.213969 1.275738 1.149917 1.276763 1.318304 1.523629 1.764006 1.783286 1.777097 1.465270 1.176117 1.065237 1.382053 1.103771 1.136513 1.208394 1.077983 1.230901 1.236841 1.371852 0.965282 1.335900 1.075547 1.243892 1.261108 1.303674 1.217262 1.191614 1.199314 1.374783 1.361473 1.280501 1.460001 1.305797 1.398357 1.557817 1.243329 1.210246 1.249488 1.289725 1.286631 1.535117 1.180633 1.659781 1.123007 1.699816 1.825705 2.031837 2.443362 1.584358 1.724007 2.356972 2.296486 2.115565 2.100026 2.092956 2.445858 2.355972 2.338010 2.074356 1.979370 2.309934 1.981487 2.188989 1.721802 2.018754 2.062340 2.249935 1.969172 2.059457 2.156732 2.979218 3.036687 3.102490 2.901133 2.896170 2.928177 2.966992 3.062921 3.072137 2.599328 2.768590 2.563337 2.654978 2.567406 2.700302 2.611310 2.618437 2.626284 2.686601 2.783732 2.569776 2.685667 2.641339 2.671613 3.161398 2.949957 3.361886 3.482108 3.799707 57.424246 57.405284 57.397848 57.411596 57.397772 57.387808 57.380166 57.391827 57.374578 80.079275 80.058213 4.600960470800D+02 PT1359.600S 2018-03-20T12:47:50.000+01:00 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.043726 -0.117391 -0.406823 -0.380810 -0.392859 -0.374267 -0.499697 -0.472456 0.127154 -0.601237 -0.626212 0.202604 0.197183 0.196107 0.195212 0.211703 0.207932 0.195006 0.196010 0.236593 0.191812 0.200308 0.232401 0.241367 0.210221 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1.10107 1.12275 1.12783 1.13527 1.14328 1.15391 1.18066 1.22894 1.23048 1.27913 1.30304 1.35660 1.41366 1.43626 1.51363 1.51694 22.44580 22.54266 22.55281 22.59162 22.59981 22.65228 22.67830 22.68819 22.69875 31.50489 31.55769 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 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 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1.10107 1.12275 1.12783 1.13527 1.14328 1.15391 1.18066 1.22894 1.23048 1.27913 1.30304 1.35660 1.41366 1.43626 1.51363 1.51694 22.44580 22.54266 22.55281 22.59162 22.59981 22.65228 22.67830 22.68819 22.69875 31.50489 31.55769 0.00038 0.59302 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 -0.04978 0.04313 -0.00375 0.04532 -0.00376 0.00314 0.00900 0.03110 -0.00395 0.02409 0.00317 -0.01395 0.00401 0.00917 -0.00847 -0.02131 0.01633 -0.00181 -0.00778 -0.00529 0.01455 0.00781 -0.00491 0.01880 0.00177 -0.00152 -0.00734 -0.00656 0.02044 -0.04339 0.02421 -0.00052 0.01259 -0.01109 -0.00987 -0.03005 -0.01742 0.03341 0.00609 -0.00755 -0.01424 -0.00980 0.01475 -0.00169 -0.00846 -0.00277 -0.00959 -0.00436 -0.00964 0.00893 -0.01713 -0.00683 0.00573 -0.00142 -0.00698 0.00915 0.02094 -0.02894 0.00605 -0.00072 0.01622 -0.02148 -0.00931 0.00821 -0.01363 0.01447 0.00153 0.00314 0.02667 0.00399 0.00278 0.00687 -0.00601 -0.01652 0.00424 0.00325 0.00985 -0.00815 0.01648 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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 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 29 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 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H H -0.061124 -0.117799 -0.393931 -0.362603 -0.389519 -0.395993 -0.488798 -0.515347 0.173535 -0.600106 -0.629178 0.201052 0.187478 0.185936 0.199063 0.215429 0.199975 0.189538 0.201587 0.224815 0.188951 0.209913 0.243689 0.242837 0.202565 0.208777 0.211675 0.246398 0.221186 0.00000 -4.06269222e-02 -4.22659476e-01 -3.79973261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1033 -1.0743 -0.9658 1.4483 -63.1026 -70.6826 -68.0569 -2.0073 -0.2133 0.7792 4.1781 -3.4019 -0.7762 -2.0073 -0.2133 0.7792 24.4176 6.0559 -11.7175 -4.2282 -0.6506 -1.8562 2.1921 3.1614 -7.1878 1.5024 -2043.0174 -547.6281 -367.6247 -38.1832 -27.1151 -27.7951 -63.4936 -33.6756 -59.2035 -442.7819 -405.7180 -159.0354 -21.3558 -16.5915 -8.1483 0 -462.5650868 2.401E-9 5.188E-5 3.1063028,-2.5292082,-0.5770946,-1.4923803,-0.1586157,0.5793088 C01 [X(C9H18N2)] -0.0406269 -0.4226595 -0.3799733 @ -0.000246999 0.000059760 -0.000144167 -0.000018795 -0.000193024 0.000060560 0.000058012 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136.1097 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277540 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11586.inp" -scrdir="/scratch/" chk=000277540-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 000277540 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000391 0.000101 0.081329 0.018721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.3800827358 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454471 0.000000 4.310498 5.337635 0.000000 4.163403 4.817938 1.549121 0.000000 3.322764 4.582116 1.545567 2.616676 0.000000 3.808289 4.327748 2.599359 1.551061 3.246990 0.000000 2.393843 3.750650 2.623021 3.173842 1.558871 3.026028 0.000000 2.522848 2.876479 3.431195 2.615266 3.394062 1.549426 2.641975 0.000000 1.320998 2.380351 3.286976 3.108819 2.567890 2.604608 1.522200 1.522155 0.000000 2.365810 1.482372 6.328393 5.951304 5.391592 5.688586 4.724608 4.307334 3.588987 0.000000 2.471894 1.487109 6.230295 5.595023 5.578463 4.715204 4.462863 3.176490 3.067586 2.450273 0.000000 5.112581 6.102093 1.109009 2.179278 2.168023 3.533893 3.553022 4.411351 4.233695 6.950540 7.122757 0.000000 4.942711 6.030040 1.110672 2.171074 2.177367 2.790071 2.911313 3.817698 3.783661 7.120397 6.743186 1.775998 0.000000 5.248952 5.806521 2.165943 1.108234 3.535672 2.177631 4.215496 3.502270 4.190233 6.940010 6.525016 2.416125 2.520021 0.000000 3.850164 4.312008 2.190422 1.109570 2.845500 2.187699 3.455998 2.712640 3.085783 5.294124 5.269783 2.560292 3.094233 1.775942 0.000000 3.079780 4.213278 2.187369 2.921532 1.107921 3.723338 2.173231 3.638552 2.708179 4.793671 5.425998 2.484258 3.094902 3.850410 2.712962 0.000000 4.125905 5.478839 2.168842 3.545431 1.108588 4.209046 2.176399 4.417764 3.484645 6.164109 6.462568 2.474627 2.466262 4.325354 3.854852 1.777152 0.000000 4.285996 5.002114 2.682702 2.178725 3.335393 1.109165 2.975609 2.195379 2.978076 6.383571 5.251713 3.690953 2.425313 2.658315 3.077484 4.088098 4.099249 0.000000 4.605523 4.841976 3.497518 2.185974 4.314281 1.108094 4.113570 2.151141 3.509565 6.228226 5.053087 4.293149 3.632589 2.351578 2.679726 4.713776 5.278194 1.770711 0.000000 2.449386 3.895323 3.535344 4.228764 2.178317 4.104151 1.104037 3.510734 2.131681 4.610655 4.608829 4.330039 3.806707 5.276520 4.399198 2.557797 2.391993 4.023296 5.175009 0.000000 3.241135 4.493360 2.796288 3.356973 2.193175 2.923394 1.108640 2.828817 2.174384 5.606451 4.926155 3.817811 2.650882 4.263062 3.937458 3.088272 2.593552 2.473999 3.962966 1.787942 0.000000 3.026693 3.210120 4.312394 3.542192 4.252352 2.167944 3.217497 1.111545 2.167849 4.688641 2.978749 5.352115 4.487774 4.313448 3.772607 4.613657 5.184730 2.448733 2.481651 3.959526 3.127896 0.000000 2.647736 2.471632 4.025513 2.962490 4.018506 2.195876 3.466631 1.111310 2.125158 3.837871 2.868093 4.856337 4.600640 3.751808 2.667581 3.980673 5.103291 3.105341 2.432113 4.245808 3.854500 1.774095 0.000000 2.534194 2.113120 5.988461 5.741383 5.009836 5.770308 4.640487 4.566719 3.711202 1.100503 3.397223 6.462807 6.877857 6.715109 4.988019 4.237055 5.723338 6.502364 6.386297 4.509034 5.644308 5.164110 4.112346 0.000000 2.718173 2.170288 6.912168 6.702360 5.807495 6.359707 4.977707 4.925027 4.016226 1.113781 2.734837 7.576103 7.623738 7.741990 6.148525 5.284694 6.448882 6.919774 6.974182 4.632907 5.813998 5.166250 4.637079 1.795044 0.000000 3.324837 2.115793 7.115953 6.554139 6.316905 6.253547 5.693170 4.878168 4.435408 1.104572 2.711238 7.710825 7.936393 7.464199 5.814966 5.687201 7.149673 7.037436 6.633413 5.667581 6.537014 5.194234 4.206322 1.793565 1.807927 0.000000 2.741541 2.166971 6.709928 6.277928 5.882496 5.359302 4.597377 3.826145 3.428587 2.795723 1.114929 7.640836 7.134353 7.261657 6.051606 5.803760 6.636600 5.718369 5.804535 4.514981 4.993473 3.495090 3.770995 3.775387 2.618194 3.203741 0.000000 2.813946 2.146610 5.892371 5.129048 5.462872 4.027145 4.313043 2.564882 2.913229 3.410418 1.100604 6.851596 6.285839 5.979782 4.962490 5.486231 6.391912 4.503919 4.239866 4.665525 4.568838 2.093433 2.374459 4.238302 3.782433 3.669391 1.799279 0.000000 3.398102 2.113462 7.105960 6.334596 6.522498 5.487052 5.504737 4.002808 4.063014 2.623494 1.103971 7.946251 7.676032 7.195401 5.895824 6.270678 7.441547 6.120474 5.667940 5.661752 5.996914 3.803483 3.453454 3.645374 2.969823 2.412037 1.801547 1.782960 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:10,11,3,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s1s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9562216 0.6266940 0.5533132 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= 5253 NPrTT= 25936 LenC2= 5040 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.320259937172 -462.391608631749 -0.071348694577 -462.551554797488 -0.159946165740 -462.546028275387 0.005526522102 -462.564457797586 -0.018429522200 -462.565132105590 -0.000674308004 -462.565157900133 -0.000025794543 -462.565163537397 -0.000005637264 -462.565131871411 0.000031665986 -462.565132114791 -0.000000243380 -462.565131988032 0.000000126759 -462.565132158247 -0.000000170214 -462.565132162209 -0.000000003962 -462.565132162338 -0.000000000130 -462.565132162399 -0.000000000060 -462.565132162405 -0.000000000006 -462.565132162 16 4.600958359501e+02 -2.375222345836e+03 8.021812949874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.89D+02 8.02D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 5.44D+01 1.63D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 5.37D-02 3.04D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 6.68D-06 2.31D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 2.87D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 1.03D-14 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.217 0.093 103.766 -4.871 -0.567 90.107 223.056 6.626 166.654 -20.905 -3.071 153.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166S 2018-03-20T12:52:50.000+01:00 -14.01323 -13.99689 -9.92457 -9.91153 -9.90102 -9.89303 -9.89094 -9.88674 -9.88571 -9.88547 -9.88535 -0.88389 -0.76869 -0.72241 -0.68394 -0.65467 -0.63299 -0.58528 -0.56995 -0.53063 -0.49701 -0.46133 -0.43395 -0.41097 -0.40129 -0.39335 -0.38736 -0.37768 -0.36899 -0.35238 -0.34719 -0.34104 -0.32843 -0.32024 -0.31339 -0.30085 -0.28089 -0.27389 -0.27141 -0.26137 -0.25452 -0.21428 -0.14907 -0.02535 0.08275 0.09050 0.10208 0.10458 0.10879 0.11512 0.12045 0.12669 0.13491 0.13692 0.14693 0.15100 0.15785 0.16916 0.17573 0.18158 0.18397 0.18862 0.19687 0.20380 0.20582 0.20909 0.21402 0.22562 0.24093 0.24351 0.24989 0.25878 0.26981 0.28343 0.29584 0.30283 0.31081 0.32098 0.32364 0.33168 0.33629 0.35248 0.36651 0.37029 0.38272 0.38736 0.40874 0.41504 0.43108 0.46298 0.46458 0.47757 0.49640 0.51591 0.52722 0.54094 0.54858 0.57456 0.60296 0.61750 0.63838 0.65606 0.70867 0.74552 0.77105 0.79655 0.85487 0.87054 0.92233 0.93838 0.95559 0.97266 0.98676 0.99814 1.01220 1.05230 1.06446 1.08049 1.09804 1.10107 1.12275 1.12783 1.13528 1.14329 1.15391 1.18065 1.22894 1.23049 1.27914 1.30304 1.35659 1.41366 1.43626 1.51361 1.51693 22.44580 22.54265 22.55281 22.59162 22.59981 22.65227 22.67830 22.68818 22.69875 31.50488 31.55769 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.061188 -0.117922 -0.394012 -0.362711 -0.389829 -0.395868 -0.488203 -0.515402 0.173476 -0.600088 -0.629054 0.201098 0.187516 0.185950 0.199099 0.215511 0.200008 0.189498 0.201572 0.224753 0.188824 0.209872 0.243709 0.242844 0.202572 0.208780 0.211650 0.246369 0.221176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.061188 -0.117922 -0.005398 0.022338 0.025689 -0.004797 -0.074626 -0.061821 0.173476 0.054108 0.050142 0.00000 7.37685478e-02 5.46855124e-01 -1.42090309e-01 1.45217283e+02 9.25124292e-02 1.03765991e+02 -4.87088658e+00 -5.66783603e-01 9.01068782e+01 -15.6819 -0.0003 0.0004 0.0006 7.5525 15.8888 51.9654 76.6252 131.9965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6201 76.5966 131.9712 147.1623 174.9835 208.4827 220.5275 226.9683 299.8242 309.3700 332.0378 358.4826 396.0543 436.2274 458.9682 486.8053 522.4862 618.8034 713.7608 764.7694 802.0978 815.5070 857.4299 866.6599 898.8148 946.6389 961.4038 987.5864 1008.5834 1011.3370 1051.9781 1074.5690 1084.0952 1125.9364 1127.1999 1143.6117 1178.4955 1190.3683 1205.8101 1216.4750 1224.1284 1258.7943 1266.1780 1286.7047 1320.8256 1330.8276 1338.8932 1345.8556 1349.6952 1355.5246 1411.1643 1433.0548 1450.0022 1456.1817 1456.7540 1461.1713 1462.0892 1469.1311 1471.2035 1474.7287 1475.4271 1488.2305 1571.2691 2908.2387 2920.4586 2938.4824 2954.8107 2965.8921 2968.0237 2973.7415 2983.0651 2989.7495 3012.7651 3024.3789 3026.2874 3037.6071 3046.4928 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1.3682 1.3334 1.3847 1.3833 1.3537 1.3720 11.1636 5.2440 5.2752 5.3906 5.4573 5.5010 5.5375 5.5343 5.5856 5.7626 5.8699 5.9284 5.9368 5.9859 5.9096 5.9297 6.0770 6.2444 6.2852 0.2926 0.7552 2.7435 2.5482 1.6880 0.2092 0.8049 0.1909 0.6871 4.9166 0.2083 12.3754 3.0066 7.8988 8.8705 0.2500 1.7885 1.9849 3.8998 9.2323 5.8502 4.4420 2.7645 7.2048 0.2833 18.0504 57.8519 23.0390 13.2336 12.9810 2.1803 0.5247 1.1777 0.4299 10.7339 0.5115 7.4927 2.2212 0.8065 3.7890 1.4040 0.2225 2.4171 0.0573 3.7143 2.0539 0.1156 1.4055 1.3487 0.9962 3.6849 3.0667 9.1690 13.4752 16.7159 7.3849 5.0240 6.5108 8.3934 16.4098 3.5197 29.9675 8.7729 79.2518 170.4754 24.1294 30.1024 26.0709 28.0463 40.2194 23.2027 29.2025 60.9687 60.0555 35.9803 102.3278 10.3935 66.1633 23.5876 25.8774 22.7660 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.01 -0.03 0.06 0.04 0.00 -0.07 -0.03 0.06 -0.13 -0.06 0.09 -0.02 -0.02 -0.07 -0.02 0.00 0.07 0.02 0.04 -0.09 -0.01 0.02 -0.07 0.02 0.02 -0.06 0.14 0.08 0.18 -0.03 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