Gaussian 09 GINC-KIMIK2070 CBGUSER 000202246 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1144.inp" -scrdir="/scratch/" chk=000202246.chk nprocshared=4 mem=3GB #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 000202246 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 10 4 8 10 12 17 5 9 21 6 22 23 7 24 25 8 26 27 28 29 11 12 13 14 30 31 15 16 17 32 18 33 19 34 35 20 36 20 37 38 1.2248 1.4952 1.4846 1.3955 1.358 1.3576 1.5423 1.5169 1.1352 1.5325 1.1098 1.1077 1.5317 1.1066 1.113 1.5366 1.1061 1.1078 1.1153 1.1118 1.4053 1.4059 1.4996 1.3951 1.0954 1.1016 1.4001 1.4003 1.4057 1.0873 1.3981 1.0898 1.3979 1.09 1.0956 1.3989 1.089 1.3991 1.0891 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 8 12 2 2 2 5 5 9 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 2 2 2 7 7 28 4 4 11 1 1 2 9 9 14 3 3 9 10 10 15 11 11 17 13 13 18 13 13 19 3 3 14 15 15 20 16 16 20 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 17 5 9 21 9 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 12 12 2 13 13 14 30 30 9 31 31 15 16 16 17 32 32 18 33 33 19 34 34 14 35 35 20 36 36 20 37 37 19 38 38 116.9785 118.6859 124.2673 118.1093 111.2752 108.7823 106.8394 115.0024 106.9119 107.6453 114.3332 108.1748 109.0119 109.0069 110.1265 105.8254 111.025 109.8072 109.8282 110.1788 109.9538 105.922 110.5445 110.4735 109.9616 109.643 109.9721 106.1537 110.4683 108.6177 110.3822 110.1899 110.1629 106.9451 118.5996 123.4265 117.962 119.7184 122.7817 117.4999 119.5888 119.816 120.592 123.0616 115.7612 121.1769 119.6347 119.653 120.6569 118.7287 120.7393 120.5319 119.5017 120.1574 120.3386 119.5012 120.18 120.3167 122.5421 116.0796 121.378 120.0955 119.8714 120.0322 120.0959 119.8691 120.0342 120.1472 119.9303 119.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 8 8 8 10 10 10 4 4 4 10 10 10 4 4 8 8 17 17 12 12 2 2 2 9 9 9 21 21 21 2 2 5 5 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 12 12 4 4 11 11 1 1 2 2 9 9 30 30 10 10 16 16 10 10 15 15 11 11 32 32 13 13 33 33 13 13 34 34 15 15 36 36 16 16 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 12 12 17 17 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 9 21 5 9 21 7 28 29 7 28 29 1 13 1 13 9 31 14 35 6 22 23 6 22 23 6 22 23 11 12 11 12 11 12 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 28 29 2 28 29 2 28 29 14 30 14 30 3 31 3 31 15 16 15 16 17 32 17 32 18 33 18 33 19 34 19 34 3 35 3 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 -47.2631 80.4352 -163.6236 135.6145 -96.6872 19.254 53.7137 -67.2487 175.7984 -129.3411 109.6965 -7.2564 0.3784 -179.7059 -176.5184 3.3974 -0.2558 179.5482 -0.376 179.7959 44.9987 -76.6469 168.7264 -79.2538 159.1006 44.4739 161.3148 39.6691 -74.9575 83.8071 -94.9081 -150.6377 30.6471 -31.614 149.6708 -50.8805 -172.9689 70.9385 70.3069 -51.7815 -167.8741 -174.0079 63.9037 -52.1889 55.9271 177.4688 -65.6871 177.7991 -60.6593 56.1848 -65.8185 55.7231 172.5672 -56.5537 63.4682 -178.7673 -178.5847 -58.5628 59.2017 65.0543 -174.9237 -57.1593 -179.7258 -0.3757 -0.9398 178.4102 179.6347 -0.159 0.9118 -178.8818 -88.2471 89.0662 91.8399 -90.8467 0.3638 -179.7603 -178.9811 0.8949 177.7206 -1.7297 0.4348 -179.0156 -177.7155 1.7604 -0.4301 179.0458 0.3184 -179.8624 -179.5579 0.2613 -0.1456 -179.8065 179.3038 -0.3571 0.1362 179.8217 -179.339 0.3465 -0.1444 -179.8528 179.516 -0.1924 0.1491 179.8575 -179.5359 0.1725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11049 LenP2D= 35935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00235 0.00532 0.00560 0.00628 0.01258 0.01491 0.01778 0.01975 0.02068 0.02080 0.02085 0.02094 0.02100 0.02105 0.02108 0.02110 0.02115 0.02128 0.02133 0.02160 0.02185 0.02242 0.02397 0.02623 0.02785 0.04100 0.04251 0.04509 0.04687 0.04860 0.05047 0.05492 0.05822 0.06164 0.06489 0.07246 0.07970 0.08096 0.08227 0.08424 0.09213 0.10767 0.11831 0.14641 0.15537 0.15788 0.15922 0.15971 0.15999 0.16002 0.16015 0.16037 0.16052 0.16235 0.19153 0.21336 0.21978 0.22016 0.22088 0.22948 0.23433 0.23596 0.24154 0.24686 0.25592 0.26858 0.27747 0.28498 0.28638 0.29706 0.30136 0.31247 0.31987 0.32031 0.32489 0.32527 0.32726 0.32849 0.32943 0.33017 0.33022 0.33306 0.33970 0.34183 0.34403 0.34816 0.34877 0.34900 0.34923 0.34955 0.35135 0.35713 0.39847 0.41586 0.41748 0.41870 0.43787 0.44926 0.44994 0.45640 0.45692 0.45985 0.47376 0.49040 0.51569 0.52967 0.77494 RFO step: Lambda=-3.78943610D-08. 1 2 0.00041620 0.00000008 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.41337 2.82505 2.80476 2.63870 2.58526 2.57768 2.92843 2.90386 2.09373 2.92320 2.09205 2.08895 2.91996 2.08992 2.09368 2.92589 2.09175 2.09368 2.09570 2.07825 2.68314 2.68139 2.85277 2.66365 2.07055 2.06986 2.67950 2.68261 2.67294 2.06878 2.66624 2.06901 2.66870 2.07189 2.07114 2.67441 2.07016 2.67251 2.07036 2.07057 2.01494 2.05630 2.19013 2.05068 1.91490 1.92138 1.82449 2.02092 1.88884 1.88241 1.96128 1.87204 1.92206 1.90555 1.93991 1.85880 1.92083 1.91959 1.92495 1.92447 1.90915 1.86412 1.94042 1.93240 1.91545 1.89761 1.90228 1.87420 1.93663 1.90179 1.90451 1.91280 1.92169 1.88557 2.08763 2.15597 2.03800 2.11963 2.08795 2.07479 2.09316 2.08686 2.10314 2.16902 2.00139 2.11278 2.06113 2.13446 2.08154 2.07166 2.11363 2.09788 2.10096 2.07205 2.11000 2.09991 2.09319 2.08967 2.14377 2.02441 2.11501 2.09663 2.09169 2.09478 2.09646 2.09087 2.09584 2.09039 2.09667 2.09605 -0.94739 1.29618 -2.96944 1.98373 -2.05588 -0.03831 0.96343 -1.14418 3.08388 -1.94925 2.22633 0.17120 -0.09744 3.00032 2.81035 -0.37508 0.00797 -3.13310 0.00319 -3.14108 0.93101 -1.16330 3.10391 -1.25651 2.93238 0.91639 2.91187 0.81757 -1.19842 0.74242 -2.46157 2.92662 -0.27737 -1.23831 1.84089 -0.95538 -3.07900 1.15260 1.11937 -1.00424 -3.05583 -3.11839 1.04118 -1.01041 0.94841 3.05977 -1.15746 3.06912 -1.10270 0.96325 -1.16905 0.94232 3.00827 -0.94300 1.15807 -3.05335 -3.07468 -0.97361 1.09816 1.17061 -3.01150 -0.93974 3.09045 -0.04396 0.00711 -3.12730 -3.09388 0.04715 -0.01305 3.12799 -0.72578 2.29687 2.45884 -0.80169 0.00284 -3.13374 3.13718 0.00060 3.05870 -0.06248 0.03234 -3.08884 -3.03609 0.07412 -0.01478 3.09543 -0.00845 3.13596 3.12818 -0.01060 -0.02460 3.13036 3.09613 -0.03209 -0.01054 3.12425 -3.12082 0.01398 -0.00098 -3.12931 3.12722 -0.00111 0.01849 -3.13636 -3.11628 0.01205 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00008 0.00009 0.00017 -0.00004 0.00009 -0.00011 0.00003 0.00000 -0.00005 0.00006 0.00000 0.00017 0.00000 0.00009 -0.00008 0.00004 0.00000 -0.00010 -0.00014 0.00006 -0.00003 0.00011 0.00003 0.00007 -0.00007 0.00012 -0.00002 -0.00012 0.00002 -0.00004 0.00011 -0.00003 -0.00012 -0.00003 0.00014 -0.00006 0.00009 0.00016 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00006 0.00013 0.00001 0.00005 0.00000 -0.00002 0.00008 -0.00002 -0.00008 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00006 0.00003 -0.00019 -0.00001 -0.00011 0.00007 0.00009 0.00014 -0.00025 0.00005 -0.00002 -0.00013 0.00000 0.00007 0.00000 0.00006 0.00003 -0.00010 0.00002 0.00000 0.00009 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00009 -0.00006 -0.00003 -0.00001 0.00007 -0.00007 0.00000 -0.00009 0.00009 0.00001 0.00002 -0.00003 -0.00012 0.00015 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00013 0.00002 0.00016 -0.00065 -0.00049 -0.00035 0.00005 0.00010 0.00008 0.00058 0.00063 0.00061 0.00011 0.00003 -0.00043 -0.00051 0.00013 -0.00011 -0.00014 0.00000 0.00012 0.00012 0.00012 0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 0.00017 0.00024 0.00019 0.00025 0.00000 0.00007 -0.00005 0.00000 0.00010 -0.00017 -0.00012 -0.00002 -0.00005 0.00000 0.00010 -0.00010 -0.00011 -0.00010 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 0.00015 0.00011 0.00009 0.00014 0.00011 0.00009 0.00015 0.00012 0.00010 0.00021 -0.00003 0.00015 -0.00009 -0.00020 0.00005 -0.00013 0.00012 0.00002 0.00020 0.00010 0.00027 -0.00017 -0.00014 0.00008 0.00011 0.00003 0.00013 -0.00016 -0.00005 -0.00009 -0.00007 0.00008 0.00010 0.00016 0.00002 0.00013 -0.00001 0.00008 0.00004 -0.00003 -0.00007 0.00007 0.00002 0.00006 0.00000 0.00008 -0.00008 0.00012 -0.00004 -0.00015 0.00000 -0.00010 0.00006 2.41333 2.82493 2.80474 2.63884 2.58520 2.57777 2.92859 2.90386 2.09370 2.92316 2.09205 2.08895 2.91999 2.08993 2.09369 2.92591 2.09173 2.09370 2.09570 2.07823 2.68309 2.68152 2.85278 2.66370 2.07055 2.06984 2.67958 2.68259 2.67287 2.06879 2.66624 2.06902 2.66872 2.07191 2.07113 2.67445 2.07016 2.67253 2.07037 2.07057 2.01500 2.05633 2.18994 2.05067 1.91479 1.92145 1.82458 2.02107 1.88860 1.88246 1.96126 1.87191 1.92206 1.90562 1.93992 1.85886 1.92086 1.91950 1.92498 1.92447 1.90923 1.86407 1.94042 1.93241 1.91546 1.89760 1.90227 1.87420 1.93664 1.90177 1.90454 1.91276 1.92170 1.88558 2.08772 2.15591 2.03798 2.11962 2.08802 2.07472 2.09317 2.08677 2.10323 2.16903 2.00142 2.11274 2.06102 2.13461 2.08153 2.07169 2.11358 2.09790 2.10097 2.07201 2.11002 2.09990 2.09319 2.08967 2.14375 2.02438 2.11505 2.09662 2.09168 2.09481 2.09648 2.09086 2.09582 2.09039 2.09671 2.09602 -0.94752 1.29620 -2.96927 1.98309 -2.05637 -0.03866 0.96347 -1.14407 3.08396 -1.94868 2.22696 0.17182 -0.09733 3.00035 2.80992 -0.37559 0.00810 -3.13321 0.00305 -3.14109 0.93112 -1.16317 3.10402 -1.25650 2.93239 0.91640 2.91190 0.81760 -1.19839 0.74259 -2.46133 2.92681 -0.27712 -1.23830 1.84096 -0.95543 -3.07900 1.15270 1.11920 -1.00437 -3.05585 -3.11843 1.04118 -1.01031 0.94831 3.05967 -1.15755 3.06892 -1.10291 0.96306 -1.16925 0.94211 3.00807 -0.94286 1.15818 -3.05325 -3.07454 -0.97350 1.09825 1.17076 -3.01138 -0.93963 3.09066 -0.04399 0.00726 -3.12739 -3.09409 0.04720 -0.01318 3.12811 -0.72576 2.29707 2.45894 -0.80142 0.00267 -3.13388 3.13726 0.00071 3.05873 -0.06235 0.03219 -3.08890 -3.03618 0.07405 -0.01470 3.09553 -0.00829 3.13598 3.12831 -0.01061 -0.02453 3.13039 3.09610 -0.03216 -0.01047 3.12427 -3.12076 0.01397 -0.00090 -3.12938 3.12734 -0.00114 0.01834 -3.13636 -3.11638 0.01211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.001715 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.918443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 10 4 8 10 12 17 5 9 21 6 22 23 7 24 25 8 26 27 28 29 11 12 13 14 30 31 15 16 17 32 18 33 19 34 35 20 36 20 37 38 1.2771 1.495 1.4842 1.3963 1.3681 1.364 1.5497 1.5367 1.108 1.5469 1.1071 1.1054 1.5452 1.1059 1.1079 1.5483 1.1069 1.1079 1.109 1.0998 1.4199 1.4189 1.5096 1.4095 1.0957 1.0953 1.4179 1.4196 1.4145 1.0947 1.4109 1.0949 1.4122 1.0964 1.096 1.4152 1.0955 1.4142 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 8 12 2 2 2 5 5 9 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 2 2 2 7 7 28 4 4 11 1 1 2 9 9 14 3 3 9 10 10 15 11 11 17 13 13 18 13 13 19 3 3 14 15 15 20 16 16 20 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 17 5 9 21 9 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 12 12 2 13 13 14 30 30 9 31 31 15 16 16 17 32 32 18 33 33 19 34 34 14 35 35 20 36 36 20 37 37 19 38 38 115.4475 117.8172 125.4854 117.4953 109.7159 110.0869 104.5355 115.7904 108.2228 107.854 112.3731 107.2598 110.1258 109.1798 111.1489 106.5011 110.0556 109.9846 110.2917 110.2638 109.386 106.806 111.1781 110.7186 109.7472 108.7249 108.9924 107.3839 110.9605 108.9643 109.1204 109.5956 110.1049 108.0355 119.6123 123.5281 116.769 121.4456 119.6305 118.8765 119.9294 119.5684 120.5009 124.2756 114.6713 121.0531 118.0943 122.2956 119.2635 118.6974 121.1024 120.1996 120.3759 118.7196 120.894 120.3157 119.9309 119.7291 122.8289 115.9899 121.181 120.1283 119.8451 120.0221 120.1183 119.798 120.0826 119.7706 120.1302 120.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 8 8 10 10 10 4 4 4 10 10 10 4 4 8 8 17 17 12 12 2 2 2 9 9 9 21 21 21 2 2 5 5 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 12 12 4 4 11 11 1 1 2 2 9 9 30 30 10 10 16 16 10 10 15 15 11 11 32 32 13 13 33 33 13 13 34 34 15 15 36 36 16 16 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 12 12 17 17 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 9 21 5 9 21 7 28 29 7 28 29 1 13 1 13 9 31 14 35 6 22 23 6 22 23 6 22 23 11 12 11 12 11 12 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 28 29 2 28 29 2 28 29 14 30 14 30 3 31 3 31 15 16 15 16 17 32 17 32 18 33 18 33 19 34 19 34 3 35 3 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 -54.2816 74.2655 -170.1361 113.6596 -117.7933 -2.1949 55.2002 -65.5564 176.6933 -111.6839 127.5595 9.8092 -5.5828 171.9055 161.0214 -21.4904 0.4568 -179.5131 0.1826 -179.9708 53.3427 -66.652 177.8407 -71.9926 168.0127 52.5054 166.8377 46.8431 -68.6643 42.5377 -141.0375 167.6829 -15.8923 -70.9497 105.4751 -54.7393 -176.4135 66.0394 64.1353 -57.5389 -175.0861 -178.6706 59.6552 -57.8919 54.3399 175.3121 -66.3175 175.8477 -63.1801 55.1903 -66.9815 53.9908 172.3612 -54.0302 66.3526 -174.944 -176.1663 -55.7836 62.9198 67.0709 -172.5463 -53.8429 177.0695 -2.5188 0.4073 -179.181 -177.2665 2.7016 -0.7477 179.2204 -41.5839 131.6012 140.8813 -45.9336 0.1625 -179.5502 179.7469 0.0343 175.2508 -3.5801 1.8532 -176.9777 -173.9552 4.2467 -0.8469 177.355 -0.4841 179.6771 179.2313 -0.6076 -1.4097 179.3562 177.3954 -1.8386 -0.604 179.0064 -178.8095 0.8008 -0.0562 -179.2962 179.1765 -0.0635 1.0595 -179.7002 -178.5497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267636 0.000000 5.742398 4.548090 0.000000 2.731657 1.495164 3.830712 0.000000 4.027132 2.507555 4.361204 1.542342 0.000000 4.960691 2.918556 4.531413 2.583643 1.532499 0.000000 4.635167 2.482089 5.254165 2.978053 2.525690 1.531730 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0.20099 0.51884 0.25568 0.51722 0.24800 0.51762 0.23474 0.51722 0.23365 0.51690 0.24043 0.51881 0.24670 0.51869 0.24637 0.51856 0.24730 1.9632 -1.7676 1.3026 2.9454 -118.7584 -105.2550 -124.6167 -4.2547 11.8939 4.8862 -2.5484 10.9550 -8.4067 -4.2547 11.8939 4.8862 119.4575 21.7664 -14.3367 -24.2278 11.9792 -18.2778 8.1828 -4.6653 -0.2507 20.1301 -5482.8169 -1730.1924 -806.8092 -117.8226 145.8712 -74.8858 8.6895 -8.9762 13.4972 -1111.8974 -1120.7749 -410.9580 76.0008 -1.2890 6.6186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332673 0.000000 6.285682 4.876658 0.000000 2.772465 1.494953 3.878430 0.000000 3.754974 2.489863 4.385488 1.549661 0.000000 4.786620 2.933828 4.668073 2.572783 1.546891 0.000000 4.493229 2.498857 5.562280 2.978210 2.533735 1.545177 0.000000 3.699836 1.484216 5.152667 2.518845 2.948408 2.552146 1.548312 0.000000 3.877671 2.484783 2.464021 1.536657 2.614359 3.258263 3.811476 3.147693 0.000000 1.277099 1.396339 5.973230 2.476466 3.496383 4.156306 3.565511 2.561011 3.524492 0.000000 4.037987 2.917660 2.832251 2.556075 3.913898 4.463978 4.672587 3.593254 1.419857 3.640955 0.000000 5.180593 3.739467 1.368061 2.604488 3.023091 3.454733 4.412630 4.115595 1.418930 4.880277 2.417469 0.000000 2.411701 2.502933 7.086920 3.863395 4.808421 5.154448 4.167582 3.026031 4.729313 1.509621 4.569435 6.099511 0.000000 5.389943 4.286144 2.439938 3.852928 5.058610 5.476365 5.789097 4.755102 2.449467 5.018436 1.409545 2.762589 5.827137 0.000000 2.934084 3.683072 8.404215 4.945650 5.699262 6.093954 5.052925 4.185377 5.991262 2.511083 5.905157 7.352143 1.417928 7.182079 0.000000 3.584426 3.090606 7.090068 4.491915 5.554610 5.658817 4.566739 3.190491 4.972601 2.565955 4.512303 6.301364 1.419575 5.557277 2.448181 0.000000 6.348107 5.066727 1.364048 4.332910 5.206367 5.518849 6.131485 5.392038 2.797179 6.004360 2.429453 2.335655 6.949257 1.414460 8.309533 6.752231 0.000000 4.289379 4.897601 9.530592 6.247546 7.016140 7.261264 6.066637 5.163193 7.183072 3.816395 6.947719 8.551886 2.454479 8.129579 1.410915 2.825671 9.325605 0.000000 4.754540 4.473495 8.395726 5.897524 6.905292 6.910339 5.680914 4.405928 6.359394 3.853092 5.808056 7.669578 2.456299 6.733929 2.825649 1.412218 7.968038 2.447558 0.000000 5.043557 5.220103 9.530459 6.651693 7.542215 7.621466 6.341407 5.257335 7.343410 4.343891 6.910252 8.693929 2.838442 7.938803 2.449103 2.449235 9.178781 1.415239 1.414232 0.000000 2.182079 2.072164 4.397882 1.107954 2.168602 3.501468 3.899171 3.404479 2.152405 2.430471 2.903772 3.202034 3.929987 4.191618 4.843601 4.754532 4.764344 6.203362 6.133611 6.754063 0.000000 3.467372 2.755916 5.438877 2.155246 1.107067 2.178005 2.798557 3.336810 3.518442 3.391371 4.702553 4.071339 4.668882 5.947865 5.309317 5.643056 6.212309 6.654010 6.929454 7.365229 2.377404 0.000000 4.471596 3.450101 4.077142 2.191407 1.105427 2.201984 3.505768 3.963340 2.827728 4.411881 4.223329 2.780274 5.802549 5.186600 6.690737 6.540493 5.085385 8.036522 7.916933 8.579589 2.563667 1.772782 0.000000 5.585235 3.932002 5.425578 3.525693 2.187540 1.105936 2.189606 3.512353 4.255870 5.044796 5.524550 4.253354 6.014936 6.493616 6.812419 6.598790 6.408953 7.967207 7.796764 8.409694 4.325728 2.498906 2.541654 0.000000 5.406856 3.361315 3.899871 2.877362 2.192965 1.107928 2.179810 2.847602 3.001600 4.717520 4.160573 2.870202 5.688156 4.941078 6.779689 5.969725 4.792895 7.900380 7.227122 8.099643 3.906884 3.099126 2.536248 1.777398 0.000000 5.517272 3.441897 6.022847 3.974935 3.502778 2.196130 1.106904 2.173216 4.574647 4.496364 5.348501 5.016901 4.864414 6.319677 5.729039 5.031729 6.579590 6.573040 5.990418 6.691138 4.954309 3.825020 4.364073 2.561350 2.490529 0.000000 4.316701 2.799972 6.472008 3.396557 2.825607 2.184470 1.107930 2.177457 4.533815 3.502351 5.397730 5.238491 4.014399 6.623943 4.613293 4.665780 7.049843 5.632233 5.688561 6.107165 4.095272 2.637142 3.835341 2.496059 3.093789 1.784813 0.000000 4.407740 2.121932 4.489192 2.817018 3.380248 2.846528 2.186067 1.108997 2.862774 3.300994 3.134485 3.667662 3.734240 4.065912 5.022763 3.543431 4.628076 5.906361 4.722542 5.784198 3.805565 4.039789 4.224808 3.860613 2.694656 2.477308 3.092198 0.000000 3.917346 2.117003 6.127763 3.447734 3.929358 3.504289 2.185721 1.099763 4.106478 2.663313 4.305465 5.156626 2.534834 5.439881 3.586279 2.505691 6.223539 4.352990 3.529848 4.332648 4.178903 4.125972 4.987697 4.346192 3.856444 2.527037 2.473331 1.787335 0.000000 3.408652 2.631501 3.927917 2.747120 4.256183 4.851857 4.760092 3.460837 2.179886 2.981937 1.095687 3.418408 3.721654 2.180618 5.035635 3.623102 3.430536 6.011425 4.884824 5.952412 2.915514 4.850962 4.754632 5.939530 4.739382 5.477691 5.343060 3.189973 3.941172 0.000000 5.549860 4.116225 2.079011 2.853815 2.679502 3.055862 4.314463 4.403685 2.194653 5.301564 3.427652 1.095325 6.592083 3.856548 7.757100 6.936966 3.300063 9.010700 8.319103 9.261803 3.455639 3.715528 2.141086 3.622105 2.502283 4.900860 5.075660 4.100808 5.497054 4.350502 0.000000 5.876172 4.963628 3.419478 4.739912 6.044499 6.448667 6.604800 5.422409 3.449732 5.507715 2.186213 3.856766 6.113198 1.094749 7.444051 5.663197 2.181052 8.258282 6.691780 7.932860 4.990719 6.879457 6.232919 7.493529 5.932081 7.095203 7.416900 4.714471 5.950131 2.531185 4.950013 0.000000 2.703445 3.910194 8.641364 4.961354 5.553356 6.114182 5.229289 4.594985 6.181331 2.681764 6.270344 7.501183 2.168236 7.610962 1.094874 3.433567 8.667410 2.185351 3.919803 3.446672 4.697216 4.978840 6.482670 6.727910 6.918423 6.011307 4.632378 5.536959 4.170557 5.472618 7.796345 7.962867 0.000000 3.869090 2.883402 6.233966 4.149746 5.306795 5.338142 4.378769 2.865902 4.316351 2.793476 3.714693 5.576410 2.184133 4.632593 3.443158 1.096395 5.814752 3.921790 2.175337 3.440498 4.556259 5.609310 6.225090 6.353871 5.454453 4.788708 4.735584 2.883092 2.406236 2.905279 6.300524 4.716329 4.338753 0.000000 7.392053 6.136389 2.090955 5.428176 6.260008 6.505827 7.128728 6.394514 3.892553 7.053248 3.434457 3.311269 7.936135 2.192526 9.306848 7.638799 1.095999 10.271287 8.786297 10.042681 5.837232 7.280904 6.077530 7.354020 5.702566 7.497394 8.081690 5.558909 7.188387 4.355388 4.164633 2.532614 9.702055 6.656503 0.000000 4.982238 5.820043 10.527813 7.115049 7.787134 8.065900 6.877562 6.111696 8.142045 4.684298 7.960259 9.506542 3.445183 9.165716 2.174661 3.921144 10.357588 1.095482 3.440972 2.180457 6.993485 7.306527 8.793472 8.689971 8.780928 7.379963 6.316216 6.917221 5.307617 7.023653 9.914514 9.299071 2.518459 5.017213 11.315825 0.000000 5.680384 5.178402 8.641242 6.562428 7.610164 7.501269 6.269355 4.950779 6.816123 4.736257 6.124229 8.058292 3.446959 6.863904 3.921050 2.175412 8.095276 3.441566 1.095587 2.180286 6.881534 7.749249 8.599163 8.414490 7.684750 6.444661 6.409786 5.052029 4.084103 5.242641 8.775303 6.694038 5.014914 2.500400 8.816216 4.348076 0.000000 6.109140 6.297721 10.527000 7.737836 8.615658 8.635102 7.303657 6.251885 8.391691 5.439137 7.901735 9.732049 3.934139 8.863380 3.441965 3.442093 10.121490 2.181794 2.180507 1.095697 7.846994 8.431037 9.661153 9.400459 9.096775 7.565161 7.055839 6.730655 5.277263 6.933550 10.316585 8.781265 4.354258 4.344776 10.944864 2.513350 2.512836 0.000000 0.6186482 0.2064395 0.1813967 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11000 LenP2D= 35705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.880772019881 -841.860271845081 0.020500174800 -842.070463802090 -0.210191957009 -842.042760861593 0.027702940497 -842.184477509005 -0.141716647412 -842.201306389117 -0.016828880112 -842.202622354075 -0.001315964958 -842.202877506626 -0.000255152551 -842.202894139918 -0.000016633292 -842.202903061495 -0.000008921577 -842.202900847072 0.000002214423 -842.202903860181 -0.000003013110 -842.202903789802 0.000000070379 -842.202903893269 -0.000000103467 -842.202903899502 -0.000000006233 -842.202903899719 -0.000000000217 -842.202903899749 -0.000000000030 -842.202903899789 -0.000000000040 -842.202903900 18 8.386011147659e+02 -4.960670719602e+03 1.779036330022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72401096e-01 -6.95418299e-01 5.12477249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007051998 0.034628223 -0.062008915 0.008287885 -0.007973599 0.006789869 -0.007496814 -0.001397622 0.008606281 0.002959339 0.000842610 -0.016582928 -0.001602440 -0.004037818 -0.006554943 -0.006195737 -0.007724847 0.004992390 0.002898358 -0.003884401 0.005083742 0.002930073 0.003882504 0.002489669 0.004425937 -0.005417201 -0.004362911 -0.002886198 -0.028952482 0.046662843 0.005852094 0.004906415 -0.007891095 -0.003667605 -0.004158086 0.005413647 -0.010699165 -0.002903490 -0.003400196 -0.003291326 0.008041281 0.000676393 0.001080297 -0.005445837 -0.004420004 -0.004054771 0.005485655 0.002133048 -0.004108393 0.002122347 0.003448019 0.007804739 -0.006406284 -0.002970718 0.001001029 0.008299019 0.006367670 0.010313127 0.001605555 0.005169408 0.001300725 -0.001490988 0.018294901 0.000946338 0.000717685 0.001794692 0.000448721 0.001373072 0.000039416 0.000104756 -0.000152200 -0.000545317 0.006645754 -0.005808065 -0.001232542 -0.000431846 0.000980939 0.001321856 0.000401608 0.001598040 -0.001476020 0.001406114 -0.002636282 -0.000930407 -0.006129092 0.001270520 -0.004803411 0.000254172 -0.001422920 -0.000622342 -0.003936448 0.008630176 -0.002539853 -0.001079908 0.004914631 -0.001313930 -0.000839967 -0.002966903 -0.002434396 -0.003285754 0.001971884 0.000829842 -0.000376037 0.000275186 0.000068651 0.003529666 -0.002702445 -0.000889690 0.000645950 0.003332179 0.002866815 0.003896812 0.000603548 0.001930465 0.062008915 0.009665044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.217170434107 -842.217235103348 -0.000064669241 -842.217234966000 0.000000137348 -842.217341877028 -0.000106911028 -842.217341718145 0.000000158882 -842.217341989277 -0.000000271131 -842.217342908472 -0.000000919196 -842.217343041886 -0.000000133413 -842.217343043133 -0.000000001247 -842.217343043614 -0.000000000481 -842.217343043647 -0.000000000032 -842.217343043650 -0.000000000004 -842.217343044 12 8.379302825077e+02 -4.927620892367e+03 1.762819825753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733439 -14.036023 -14.001246 -10.001537 -9.947231 -9.940203 -9.937809 -9.937460 -9.929750 -9.928049 -9.924182 -9.921198 -9.920660 -9.919135 -9.918793 -9.916823 -9.915770 -9.906038 -9.904893 -9.902729 -0.946684 -0.867699 -0.859579 -0.788392 -0.747284 -0.732062 -0.712398 -0.696262 -0.686356 -0.680776 -0.627044 -0.591879 -0.576833 -0.568719 -0.558569 -0.552655 -0.532755 -0.497651 -0.482012 -0.467149 -0.447301 -0.439574 -0.433259 -0.417929 -0.411393 -0.407286 -0.405661 -0.397563 -0.390063 -0.384555 -0.376338 -0.365835 -0.356961 -0.352804 -0.350041 -0.347773 -0.334278 -0.326000 -0.322676 -0.315175 -0.311728 -0.296733 -0.293589 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2.672630 2.072635 2.302681 2.494380 2.056211 2.140147 2.226947 2.928091 2.410652 2.372587 2.128267 2.390748 2.112647 2.016283 2.198669 2.193972 2.574643 2.329337 2.283284 2.185006 2.186989 2.526841 2.778158 2.726626 2.695156 2.855528 2.893142 2.865462 2.744135 2.731266 2.912494 2.868532 2.875193 2.889514 2.938509 2.858737 2.997885 3.079794 2.889667 2.797506 2.920945 2.694775 2.924565 2.700834 2.750798 2.681696 2.788424 2.712057 2.686037 2.688998 2.826907 2.689080 2.817989 2.812470 2.857989 2.917691 2.752323 3.062671 3.205000 3.196863 3.521636 3.558787 5.103069 57.409132 57.406844 57.415417 57.409153 57.410379 57.406344 57.401328 57.401370 57.408725 57.404012 57.392119 57.393033 57.381007 57.388442 57.388637 57.384474 57.381683 80.072631 80.068648 105.843830 8.379302825077D+02 PT8472.600S Wed Nov 8 00:30:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C H H H H H H 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193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73344 -14.03602 -14.00125 -10.00154 -9.94723 -9.94020 -9.93781 -9.93746 -9.92975 -9.92805 -9.92418 -9.92120 -9.92066 -9.91914 -9.91879 -9.91682 -9.91577 -9.90604 -9.90489 -9.90273 -0.94668 -0.86770 -0.85958 -0.78839 -0.74728 -0.73206 -0.71240 -0.69626 -0.68636 -0.68078 -0.62704 -0.59188 -0.57683 -0.56872 -0.55857 -0.55266 -0.53276 -0.49765 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1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85918 0.97106 0.87315 1.27510 1.07327 1.02518 0.44250 0.39693 0.22336 1.15924 0.83102 0.81723 0.73361 0.95656 1.14157 0.96493 0.10106 0.42084 0.05063 1.15981 0.83028 0.89256 0.75230 1.13459 0.94575 0.82884 0.26532 -0.07377 0.26345 1.17431 0.81399 0.72413 0.66008 0.78040 0.88774 0.93974 0.01132 0.05557 0.14282 1.17427 0.81421 0.72032 0.66421 0.92904 0.85659 0.88155 0.20130 0.10581 0.10496 1.17428 0.81427 0.72089 0.64087 0.87676 0.91983 0.86490 0.11500 0.20885 0.07819 1.17429 0.81423 0.72366 0.62483 0.88263 0.85764 0.91861 0.11262 0.08498 0.18597 1.17430 0.81421 0.73076 0.65610 0.97110 0.89223 0.77552 0.19767 0.09788 0.07948 1.17441 0.81394 0.75566 0.41698 0.90605 0.90668 0.76807 -0.17136 -0.18529 0.19201 1.17452 0.81398 0.78806 0.27414 0.87592 0.75864 0.85915 0.10025 0.18504 0.04390 1.17440 0.81402 0.75622 0.54324 0.94004 0.91474 0.75398 0.16868 0.02865 0.20720 1.17439 0.81403 0.75721 0.57295 0.89108 0.93152 0.76752 0.17257 0.19445 0.22468 1.17436 0.81390 0.75361 0.45073 0.90391 0.83472 0.86434 -0.08771 0.04103 -0.02066 1.17440 0.81411 0.75563 0.51750 0.90799 0.93797 0.76744 -0.06105 0.15378 0.22854 1.17441 0.81401 0.75494 0.56354 0.91137 0.82296 0.87031 0.03397 0.23646 0.19505 1.17439 0.81400 0.75237 0.55281 0.93852 0.82667 0.84607 0.14248 0.15517 0.14963 1.17443 0.81419 0.76834 0.50575 0.93142 0.87891 0.76905 0.17418 0.12435 0.21728 1.17442 0.81415 0.75559 0.52755 0.93572 0.81697 0.85205 0.11531 0.13666 0.09648 1.17441 0.81413 0.75496 0.52311 0.91151 0.83280 0.86141 -0.03989 0.20698 0.20085 1.17443 0.81416 0.75734 0.53172 0.93358 0.81633 0.84785 0.10272 0.14690 0.10352 0.50311 0.20479 0.51239 0.26094 0.51437 0.27693 0.51465 0.26529 0.51374 0.26947 0.51276 0.27962 0.51242 0.28136 0.51304 0.27001 0.51509 0.23752 0.51431 0.23020 0.51908 0.22985 0.51380 0.25582 0.51238 0.22312 0.51639 0.23555 0.51624 0.24054 0.51546 0.25276 0.51571 0.25335 0.51547 0.25192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272254 -0.176691 0.000862 -0.190114 -0.452253 -0.413828 -0.379460 -0.389255 0.422867 0.126396 -0.301166 -0.500409 0.271765 -0.196307 -0.376999 -0.352098 -0.357913 -0.224893 -0.240276 -0.228551 0.292102 0.226671 0.208702 0.220066 0.216789 0.207617 0.206217 0.216959 0.247391 0.255490 0.251071 0.230385 0.264502 0.248056 0.243219 0.231786 0.230942 0.232611 0.00000 9.73054673e-01 -1.71679192e-01 1.32788495e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4733 -0.4364 3.3751 4.2070 -123.3220 -105.8458 -124.8403 0.7392 5.3542 4.6286 -5.3193 12.1569 -6.8376 0.7392 5.3542 4.6286 183.3648 37.6283 26.9398 -28.0701 20.6822 -4.4315 -2.1894 7.7726 10.3344 8.3225 -6118.0395 -1635.5808 -813.3390 -40.4374 31.8108 -121.3276 -4.4494 44.0364 -29.1871 -1188.8399 -1138.7402 -402.7388 98.0293 6.8015 -3.5371 0 -842.217343 3.959E-9 2.434E-5 -3.95476,9.0383303,-5.0835703,0.5496023,3.9807522,3.4412852 C01[X(C17H18N2O1)] 0.9730547 -0.1716792 1.327885 @ -0.000004167 0.000010698 0.000002685 -0.000082713 -0.000030026 0.000015711 0.000008419 -0.000056862 -0.000000263 0.000021722 0.000066573 0.000024792 0.000001767 -0.000052900 -0.000015033 -0.000003968 0.000024146 -0.000019132 -0.000001044 -0.000015233 -0.000003052 0.000028803 0.000006282 -0.000021473 0.000071430 0.000049263 -0.000009201 0.000058177 0.000004252 -0.000035994 0.000002860 -0.000009472 -0.000009724 -0.000076101 0.000014781 0.000006419 -0.000047449 0.000035769 0.000042692 -0.000046980 -0.000007685 0.000035798 0.000035416 -0.000020489 -0.000008079 0.000008932 -0.000022677 -0.000005780 0.000045280 0.000073392 0.000006054 -0.000004656 -0.000012267 -0.000006277 0.000006985 -0.000017409 0.000017394 0.000008488 0.000001752 0.000010532 -0.000006446 -0.000003352 -0.000002429 -0.000001938 0.000020506 -0.000018045 -0.000006752 0.000015607 -0.000014353 -0.000010061 -0.000003962 -0.000029211 -0.000011774 -0.000006960 -0.000012135 -0.000006013 -0.000009807 -0.000020165 -0.000000592 -0.000006932 -0.000016831 -0.000004625 -0.000010477 -0.000000967 -0.000008504 -0.000012099 -0.000004919 0.000004815 -0.000003237 0.000013725 0.000006603 0.000012513 -0.000004682 0.000012232 0.000006175 0.000020792 -0.000003797 0.000005672 -0.000005424 -0.000002668 -0.000005575 0.000014745 0.000003211 -0.000000300 0.000015061 0.000000151 -0.000007893 0.000001478 0.000003799 -0.000016991 0.000018022 0.000001162 -0.000014774 0.000017269 248.19469999999984 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202246 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2295.inp" -scrdir="/scratch/" chk=000202246-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202246 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000403 0.000094 0.081357 0.023022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.509522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.6534308462 236 552 236 71 71 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332672 0.000000 6.285682 4.876659 0.000000 2.772465 1.494953 3.878431 0.000000 3.754974 2.489863 4.385488 1.549661 0.000000 4.786620 2.933828 4.668073 2.572783 1.546891 0.000000 4.493229 2.498857 5.562281 2.978210 2.533735 1.545178 0.000000 3.699836 1.484217 5.152667 2.518845 2.948408 2.552146 1.548312 0.000000 3.877670 2.484783 2.464022 1.536657 2.614359 3.258262 3.811476 3.147693 0.000000 1.277099 1.396339 5.973230 2.476466 3.496384 4.156306 3.565512 2.561011 3.524491 0.000000 4.037986 2.917660 2.832252 2.556075 3.913898 4.463978 4.672587 3.593254 1.419858 3.640954 0.000000 5.180593 3.739468 1.368061 2.604488 3.023091 3.454733 4.412630 4.115595 1.418930 4.880277 2.417469 0.000000 2.411702 2.502933 7.086921 3.863395 4.808421 5.154448 4.167582 3.026032 4.729313 1.509622 4.569435 6.099511 0.000000 5.389942 4.286144 2.439938 3.852928 5.058609 5.476364 5.789097 4.755102 2.449467 5.018436 1.409545 2.762588 5.827137 0.000000 2.934084 3.683072 8.404216 4.945650 5.699263 6.093954 5.052926 4.185378 5.991263 2.511083 5.905157 7.352143 1.417928 7.182079 0.000000 3.584426 3.090606 7.090068 4.491914 5.554610 5.658817 4.566739 3.190491 4.972601 2.565955 4.512302 6.301363 1.419574 5.557276 2.448181 0.000000 6.348107 5.066728 1.364048 4.332910 5.206367 5.518848 6.131486 5.392038 2.797180 6.004360 2.429454 2.335654 6.949257 1.414461 8.309533 6.752231 0.000000 4.289380 4.897601 9.530593 6.247546 7.016141 7.261265 6.066637 5.163194 7.183072 3.816395 6.947719 8.551887 2.454479 8.129579 1.410915 2.825671 9.325606 0.000000 4.754540 4.473495 8.395726 5.897524 6.905292 6.910339 5.680914 4.405928 6.359394 3.853092 5.808056 7.669577 2.456298 6.733929 2.825649 1.412218 7.968039 2.447558 0.000000 5.043557 5.220104 9.530460 6.651694 7.542216 7.621467 6.341408 5.257336 7.343410 4.343892 6.910252 8.693929 2.838442 7.938803 2.449103 2.449235 9.178782 1.415240 1.414233 0.000000 2.182079 2.072163 4.397882 1.107953 2.168603 3.501468 3.899171 3.404479 2.152405 2.430471 2.903771 3.202035 3.929986 4.191617 4.843601 4.754531 4.764344 6.203362 6.133610 6.754062 0.000000 3.467372 2.755915 5.438877 2.155246 1.107067 2.178005 2.798557 3.336810 3.518442 3.391372 4.702553 4.071339 4.668883 5.947865 5.309318 5.643056 6.212309 6.654010 6.929454 7.365230 2.377405 0.000000 4.471595 3.450101 4.077143 2.191407 1.105426 2.201984 3.505768 3.963340 2.827728 4.411881 4.223330 2.780274 5.802549 5.186600 6.690737 6.540493 5.085385 8.036522 7.916932 8.579589 2.563667 1.772782 0.000000 5.585235 3.932003 5.425579 3.525694 2.187540 1.105937 2.189607 3.512353 4.255870 5.044797 5.524551 4.253354 6.014937 6.493616 6.812420 6.598790 6.408953 7.967208 7.796765 8.409695 4.325729 2.498907 2.541655 0.000000 5.406856 3.361315 3.899871 2.877362 2.192965 1.107928 2.179810 2.847602 3.001600 4.717521 4.160573 2.870202 5.688157 4.941077 6.779690 5.969725 4.792895 7.900381 7.227122 8.099644 3.906884 3.099126 2.536248 1.777399 0.000000 5.517272 3.441897 6.022847 3.974935 3.502778 2.196130 1.106904 2.173216 4.574647 4.496365 5.348501 5.016900 4.864414 6.319677 5.729040 5.031729 6.579590 6.573041 5.990418 6.691139 4.954309 3.825020 4.364073 2.561350 2.490529 0.000000 4.316701 2.799971 6.472008 3.396556 2.825606 2.184471 1.107929 2.177457 4.533814 3.502351 5.397729 5.238491 4.014399 6.623943 4.613293 4.665779 7.049843 5.632233 5.688561 6.107166 4.095271 2.637141 3.835340 2.496059 3.093789 1.784813 0.000000 4.407739 2.121933 4.489192 2.817018 3.380248 2.846529 2.186067 1.108997 2.862774 3.300994 3.134485 3.667663 3.734239 4.065912 5.022764 3.543431 4.628077 5.906362 4.722542 5.784199 3.805564 4.039790 4.224809 3.860613 2.694657 2.477308 3.092197 0.000000 3.917346 2.117003 6.127763 3.447734 3.929358 3.504289 2.185722 1.099764 4.106478 2.663313 4.305464 5.156625 2.534834 5.439880 3.586280 2.505691 6.223539 4.352991 3.529847 4.332648 4.178902 4.125972 4.987696 4.346193 3.856444 2.527038 2.473331 1.787334 0.000000 3.408651 2.631501 3.927918 2.747120 4.256183 4.851857 4.760092 3.460837 2.179886 2.981936 1.095687 3.418408 3.721654 2.180618 5.035635 3.623102 3.430536 6.011425 4.884823 5.952412 2.915514 4.850962 4.754632 5.939531 4.739383 5.477691 5.343059 3.189973 3.941172 0.000000 5.549859 4.116225 2.079011 2.853815 2.679502 3.055862 4.314464 4.403685 2.194653 5.301564 3.427652 1.095325 6.592082 3.856547 7.757100 6.936966 3.300063 9.010700 8.319102 9.261803 3.455638 3.715528 2.141086 3.622105 2.502283 4.900860 5.075659 4.100808 5.497054 4.350501 0.000000 5.876171 4.963628 3.419478 4.739912 6.044499 6.448666 6.604800 5.422408 3.449732 5.507714 2.186212 3.856765 6.113198 1.094750 7.444051 5.663197 2.181052 8.258282 6.691780 7.932860 4.990718 6.879457 6.232919 7.493529 5.932081 7.095203 7.416899 4.714471 5.950130 2.531185 4.950013 0.000000 2.703446 3.910194 8.641364 4.961354 5.553357 6.114183 5.229290 4.594986 6.181332 2.681764 6.270344 7.501183 2.168237 7.610962 1.094874 3.433567 8.667410 2.185352 3.919803 3.446673 4.697216 4.978840 6.482669 6.727910 6.918423 6.011308 4.632378 5.536959 4.170557 5.472619 7.796344 7.962867 0.000000 3.869090 2.883402 6.233967 4.149746 5.306796 5.338142 4.378770 2.865903 4.316351 2.793476 3.714692 5.576410 2.184133 4.632593 3.443159 1.096396 5.814752 3.921791 2.175337 3.440498 4.556259 5.609310 6.225090 6.353872 5.454454 4.788709 4.735584 2.883092 2.406236 2.905279 6.300523 4.716328 4.338753 0.000000 7.392052 6.136390 2.090955 5.428177 6.260008 6.505827 7.128729 6.394514 3.892553 7.053248 3.434457 3.311269 7.936135 2.192526 9.306848 7.638800 1.095999 10.271287 8.786297 10.042681 5.837232 7.280904 6.077530 7.354020 5.702566 7.497395 8.081690 5.558909 7.188387 4.355389 4.164633 2.532614 9.702056 6.656503 0.000000 4.982238 5.820042 10.527813 7.115049 7.787134 8.065900 6.877561 6.111696 8.142045 4.684297 7.960259 9.506542 3.445183 9.165715 2.174661 3.921144 10.357588 1.095482 3.440972 2.180457 6.993484 7.306527 8.793472 8.689971 8.780928 7.379963 6.316215 6.917221 5.307617 7.023652 9.914513 9.299071 2.518458 5.017213 11.315825 0.000000 5.680384 5.178402 8.641243 6.562428 7.610164 7.501270 6.269355 4.950780 6.816123 4.736257 6.124229 8.058292 3.446958 6.863904 3.921050 2.175413 8.095277 3.441566 1.095587 2.180286 6.881533 7.749249 8.599163 8.414491 7.684750 6.444661 6.409786 5.052029 4.084103 5.242641 8.775303 6.694038 5.014914 2.500400 8.816217 4.348076 0.000000 6.109140 6.297721 10.527000 7.737836 8.615658 8.635102 7.303657 6.251885 8.391691 5.439137 7.901734 9.732049 3.934138 8.863379 3.441965 3.442092 10.121490 2.181794 2.180507 1.095696 7.846994 8.431037 9.661153 9.400460 9.096775 7.565161 7.055838 6.730655 5.277263 6.933549 10.316584 8.781264 4.354258 4.344776 10.944864 2.513351 2.512836 0.000000 C17H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,6,7,14,15,16,11,5,17,8,12,13,9,4,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.2,20.1/rA:38O1NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2s7;s4;s1s2;s9;s3s9;s10;s11;s13;s13;s3s14;s15;s16;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6186482 0.2064395 0.1813967 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= 12246 NPrTT= 62602 LenC2= 11000 LenP2D= 35705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.901875151955 -841.813517026896 0.088358125060 -842.052502797536 -0.238985770640 -842.079774774027 -0.027271976492 -842.207289294313 -0.127514520286 -842.215183465317 -0.007894171003 -842.216870261576 -0.001686796259 -842.217089970894 -0.000219709318 -842.217115361080 -0.000025390185 -842.217249457332 -0.000134096252 -842.217245925899 0.000003531432 -842.217250669339 -0.000004743440 -842.217250511450 0.000000157889 -842.217250780778 -0.000000269329 -842.217250791612 -0.000000010834 -842.217250792080 -0.000000000468 -842.217250792136 -0.000000000055 -842.217250792125 0.000000000011 -842.217250792 18 8.379307745189e+02 -4.927621334522e+03 1.762819878365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.32D+02 6.91D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.17D+02 2.65D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.24D-01 7.02D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.56D-04 1.47D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 77 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 5.93D-08 2.86D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.87D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.15D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.589 -2.631 179.289 7.885 20.992 141.149 436.795 -8.355 329.390 32.345 68.720 291.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4655.500S Wed Nov 8 00:49:48 2017 -18.73344 -14.03600 -14.00124 -10.00154 -9.94722 -9.94020 -9.93780 -9.93746 -9.92975 -9.92805 -9.92417 -9.92121 -9.92065 -9.91914 -9.91880 -9.91683 -9.91577 -9.90604 -9.90488 -9.90272 -0.94668 -0.86769 -0.85957 -0.78839 -0.74728 -0.73206 -0.71240 -0.69626 -0.68636 -0.68078 -0.62704 -0.59188 -0.57683 -0.56872 -0.55857 -0.55266 -0.53275 -0.49765 -0.48200 -0.46714 -0.44730 -0.43957 -0.43326 -0.41793 -0.41139 -0.40728 -0.40566 -0.39756 -0.39006 -0.38456 -0.37634 -0.36584 -0.35696 -0.35280 -0.35004 -0.34777 -0.33428 -0.32601 -0.32268 -0.31518 -0.31173 -0.29673 -0.29359 -0.29183 -0.25922 -0.24213 -0.23775 -0.23642 -0.21131 -0.20201 -0.19991 -0.07057 -0.06559 -0.05222 -0.04880 -0.00662 0.06567 0.06809 0.07895 0.08168 0.08704 0.09567 0.10128 0.10304 0.11124 0.12236 0.12518 0.13113 0.13230 0.13621 0.13826 0.14192 0.15047 0.15776 0.15809 0.16246 0.16561 0.17564 0.17655 0.18566 0.19752 0.20187 0.20821 0.21129 0.21201 0.21814 0.22565 0.23462 0.24245 0.25107 0.26222 0.26433 0.26685 0.27105 0.27738 0.28171 0.28422 0.29716 0.30227 0.30996 0.32011 0.32583 0.33122 0.33720 0.34218 0.34259 0.34674 0.35958 0.36289 0.36598 0.37368 0.37884 0.38249 0.39309 0.39743 0.40101 0.40381 0.41151 0.41605 0.41812 0.42516 0.42814 0.43467 0.43939 0.44771 0.46128 0.46447 0.46941 0.47798 0.49058 0.50553 0.51079 0.52183 0.53061 0.54452 0.56095 0.56335 0.57582 0.58871 0.60708 0.61502 0.61598 0.63300 0.64068 0.65386 0.65729 0.66484 0.67699 0.68050 0.70965 0.71923 0.74328 0.76515 0.77832 0.82194 0.85266 0.86744 0.87599 0.89069 0.90752 0.91407 0.92319 0.92889 0.94217 0.95514 0.97062 0.98099 0.99571 1.00584 1.02376 1.02955 1.04187 1.07542 1.08089 1.10671 1.11154 1.11863 1.12953 1.14238 1.16036 1.17285 1.17837 1.19409 1.23368 1.24144 1.27729 1.30810 1.31475 1.32228 1.39542 1.39640 1.46187 1.49523 1.50000 1.53951 1.72026 22.29197 22.35075 22.49199 22.50048 22.51482 22.54688 22.57981 22.58573 22.59093 22.62701 22.64298 22.65294 22.66503 22.67279 22.68798 22.73121 22.76759 31.52071 31.52709 41.56645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272205 -0.176356 0.000790 -0.190171 -0.452105 -0.413690 -0.379756 -0.389253 0.422606 0.126158 -0.301154 -0.500214 0.271764 -0.196367 -0.376873 -0.352100 -0.357833 -0.224874 -0.240258 -0.228568 0.292143 0.226600 0.208685 0.220054 0.216747 0.207663 0.206268 0.216914 0.247395 0.255482 0.251050 0.230388 0.264483 0.248048 0.243227 0.231769 0.230933 0.232608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.272205 -0.176356 0.000790 0.101973 -0.016820 0.023111 0.034175 0.075057 0.422606 0.126158 -0.045672 -0.249164 0.271764 0.034021 -0.112390 -0.104053 -0.114606 0.006895 -0.009325 0.004041 0.00000 9.57833756e-01 1.03682647e-01 -1.34600719e+00 2.56588754e+02 -2.63095234e+00 1.79289344e+02 7.88496913e+00 2.09916055e+01 1.41149093e+02 -17.4442 -1.7586 0.0004 0.0006 0.0007 5.8506 21.5860 34.0086 43.3090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3539 33.8613 43.2214 64.0343 84.6440 100.3065 135.3370 183.9493 196.5270 221.6945 251.4907 276.5498 288.9239 361.3195 380.5575 392.3127 406.6679 407.7543 440.4613 466.5472 486.4946 552.9225 581.1265 605.5074 613.4471 614.7911 671.5672 693.2399 707.6619 715.6514 725.1393 762.3543 786.5579 813.4492 825.3522 847.6277 859.2742 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