Gaussian 09 GINC-KIMIK2079 CBGUSER 000253719 EM64L-G09RevD.01 15-Feb-2018 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 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30279.inp" -scrdir="/scratch/" chk=000253719.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 000253719 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 16 14 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 0 0 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 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 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 R41 R42 R43 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 12 6 8 10 7 9 14 7 10 12 14 7 12 11 25 26 13 27 28 29 15 16 17 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 24 38 39 40 1.2123 1.3989 1.4759 1.392 1.402 1.4867 1.4148 1.3908 1.3715 1.4337 1.3115 1.4235 1.4667 1.5102 1.1263 1.1135 1.5094 1.1138 1.1216 1.082 1.4014 1.4021 1.4024 1.4015 1.1041 1.3979 1.0875 1.397 1.0967 1.3971 1.0926 1.3981 1.088 1.3988 1.0888 1.399 1.0896 1.399 1.0893 1.3985 1.0891 1.0888 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 6 6 8 7 7 9 7 12 2 2 7 3 3 4 2 2 2 11 11 25 3 3 3 13 13 27 2 2 4 8 8 15 1 1 5 9 9 17 3 3 5 11 11 19 11 11 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 8 10 10 9 14 14 10 14 7 12 12 4 6 6 11 25 26 25 26 26 13 27 28 27 28 28 4 29 29 15 16 16 5 6 6 17 18 18 5 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 22 40 40 124.6154 107.1184 128.2019 121.0335 116.039 122.5386 104.8832 123.5432 105.5108 131.9014 122.585 129.303 120.0357 110.6565 110.7225 108.286 109.4787 109.8829 111.705 106.6266 111.0203 108.8372 108.734 111.8421 110.2035 106.0358 111.82 124.2469 123.9317 120.432 119.35 120.2177 122.0363 125.2612 112.7022 119.6301 120.3185 120.0513 124.9756 115.6176 119.393 119.712 120.5048 119.7831 119.7602 119.8957 120.3441 119.8585 119.8758 120.2654 119.821 120.5101 119.6685 120.1628 119.8676 119.9697 120.1366 119.7661 120.0972 120.1412 119.8512 120.0076 120.1644 119.8546 119.9809 120.0103 119.9951 119.9945 119.9635 120.0171 120.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 6 10 10 10 6 6 8 8 9 9 14 14 7 7 7 14 14 14 7 7 9 9 10 10 7 7 14 14 12 12 2 2 12 12 2 2 7 7 2 2 25 25 26 26 3 3 27 27 28 28 8 8 16 16 8 8 15 15 9 9 18 18 9 9 17 17 11 11 31 31 11 11 32 32 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 2 2 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 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 14 14 14 14 7 7 10 10 12 12 14 14 7 7 7 7 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 12 7 12 11 25 26 11 25 26 4 29 4 29 4 6 4 6 13 27 28 13 27 28 5 30 5 30 3 6 2 29 1 6 3 30 3 4 3 4 1 5 1 5 15 16 15 16 15 16 17 18 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 20 39 20 39 19 39 19 39 22 40 22 40 21 40 21 40 -178.0374 2.5703 -0.7504 179.8573 91.6519 -28.8773 -144.7596 -85.0481 154.4228 38.5405 1.113 -179.2962 178.2716 -2.1376 -4.4119 176.4676 -177.43 3.4495 -96.349 140.1311 25.0501 76.2072 -47.3126 -162.3937 -4.1585 177.2077 -177.0614 4.3048 -178.7108 0.4755 -0.9768 179.4308 -179.3968 0.4516 2.1913 -179.2226 179.4481 0.1754 -1.0887 179.6386 -1.796 178.3614 178.8989 -0.9436 94.6682 -85.5132 -145.7577 34.0609 -27.6294 152.1892 75.5483 -104.5919 -162.6705 17.1893 -44.9851 134.8747 179.6006 -0.3105 -0.2164 179.8725 -179.6644 0.4339 0.1546 -179.7471 179.8323 -0.3647 -0.0279 179.7751 -179.709 0.0803 0.1502 179.9394 0.142 -179.9052 -179.9463 0.0065 -0.0179 179.9943 179.8833 -0.1045 -0.0736 179.9088 -179.8758 0.1066 -0.1715 179.9318 -179.9626 0.1407 -0.0062 179.9812 -179.9589 0.0284 -0.0562 179.9564 179.9315 -0.0558 0.0525 -179.9914 -179.9298 0.0263 0.0706 -179.8855 179.9671 0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13014 LenP2D= 41157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00465 0.00629 0.00844 0.01088 0.01312 0.01350 0.01491 0.01493 0.01641 0.01680 0.01882 0.01923 0.02066 0.02073 0.02079 0.02093 0.02093 0.02097 0.02104 0.02104 0.02106 0.02106 0.02109 0.02110 0.02110 0.02111 0.02116 0.02117 0.02122 0.03402 0.05035 0.05141 0.05633 0.06091 0.06261 0.06616 0.10049 0.10188 0.13304 0.13361 0.15709 0.15759 0.15983 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16016 0.16041 0.21283 0.21938 0.21998 0.22010 0.22085 0.22212 0.22438 0.23053 0.23480 0.23609 0.24528 0.24852 0.24975 0.24990 0.25059 0.25537 0.28474 0.29026 0.31174 0.31592 0.31928 0.32075 0.32238 0.32817 0.33060 0.33288 0.34057 0.34285 0.34532 0.34863 0.34902 0.34926 0.34947 0.34953 0.35001 0.35077 0.35425 0.35867 0.36330 0.37224 0.38993 0.41651 0.41681 0.41704 0.41751 0.42280 0.43586 0.44596 0.45297 0.45391 0.45580 0.45620 0.45710 0.45796 0.46018 0.46347 0.47429 0.50010 0.51298 0.59638 0.79312 RFO step: Lambda=-1.20327710D-07. 1 2 0.00102938 0.00000045 0.00000024 0.00000008 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 R41 R42 R43 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 A71 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 2.40462 2.65382 2.81819 2.61812 2.62763 2.82349 2.63477 2.62419 2.56882 2.71103 2.50426 2.66571 2.75812 2.88269 2.08273 2.08688 2.88125 2.08687 2.08479 2.05461 2.67770 2.68059 2.68121 2.67755 2.07268 2.67091 2.07501 2.66920 2.07275 2.66850 2.07197 2.67091 2.07418 2.67243 2.07073 2.67394 2.07050 2.67416 2.07057 2.67144 2.07034 2.07089 2.07061 2.20117 1.86334 2.21729 2.11888 2.01834 2.14520 1.80406 2.11924 1.82290 2.30989 2.15002 2.22571 2.09675 1.96072 1.97222 1.85375 1.86648 1.92703 1.93555 1.90552 1.97864 1.86605 1.85340 1.93278 1.93474 1.89407 1.97371 2.14077 2.16870 2.10580 2.09252 2.08487 2.13177 2.18069 1.97072 2.09961 2.10151 2.08207 2.21092 2.00155 2.07071 2.10224 2.09163 2.08929 2.09533 2.07947 2.10837 2.09784 2.08004 2.10528 2.10330 2.09118 2.08870 2.09304 2.09453 2.09560 2.09973 2.08916 2.09428 2.09882 2.09099 2.09337 2.09372 2.09375 2.09571 2.09112 2.09513 2.09692 2.09060 2.09683 2.09575 -3.09422 0.07688 -0.00620 -3.11828 1.57101 -0.54425 -2.57757 -1.50630 2.66162 0.62830 0.00954 -3.13536 3.09691 -0.04798 -0.03160 3.11300 -3.13240 0.01221 -1.57071 2.57761 0.55781 1.52707 -0.60780 -2.62760 -0.00304 -3.13876 -3.10315 0.04431 -3.13463 0.00415 -0.00839 3.13657 3.12525 -0.02002 0.00804 -3.13963 3.14033 0.00131 -0.02732 3.11685 -0.00806 3.13733 -3.11551 0.02988 1.67083 -1.46991 -2.53912 0.60333 -0.42465 2.71779 1.38693 -1.75464 -2.79890 0.34271 -0.69555 2.44606 -3.13163 0.01727 0.00911 -3.12517 3.13069 -0.01680 -0.01006 3.12563 -3.13346 0.00163 0.00811 -3.13999 3.13429 -0.01178 -0.00728 3.12983 -0.00202 -3.13804 3.13227 -0.00375 0.00396 3.13996 -3.13163 0.00438 -0.00367 3.14151 -3.13867 0.00652 0.00198 3.14057 -3.13514 0.00345 -0.00415 -3.13947 3.13186 -0.00346 0.00319 3.13850 -3.13280 0.00251 -0.00169 -3.14012 3.13630 -0.00213 0.00254 3.14097 -3.13605 0.00239 0.00006 0.00009 -0.00001 0.00002 0.00003 0.00001 0.00006 0.00007 0.00001 0.00008 -0.00003 -0.00001 -0.00007 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00133 -0.00003 -0.00004 -0.00001 -0.00001 0.00007 0.00022 0.00004 0.00020 0.00006 -0.00006 -0.00004 -0.00016 -0.00007 -0.00010 0.00003 0.00000 -0.00004 -0.00008 -0.00003 -0.00007 -0.00004 -0.00005 -0.00020 -0.00021 0.00001 -0.00003 0.00013 0.00009 0.00001 -0.00003 0.00004 0.00000 0.00004 0.00002 0.00008 0.00006 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00007 0.00003 -0.00004 0.00000 0.00000 0.00004 0.00009 0.00022 -0.00009 0.00003 0.00005 -0.00001 0.00019 0.00016 -0.00002 0.00029 -0.00010 -0.00009 -0.00021 0.00005 0.00006 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00004 0.00004 -0.00007 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00007 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00011 -0.00007 0.00020 0.00006 -0.00002 0.00003 -0.00008 0.00003 -0.00004 0.00008 -0.00005 0.00003 0.00005 -0.00002 -0.00001 -0.00010 0.00007 -0.00011 0.00013 -0.00012 0.00010 -0.00018 0.00019 -0.00001 -0.00013 0.00014 -0.00001 0.00008 -0.00006 -0.00017 0.00017 0.00000 -0.00023 0.00029 -0.00005 -0.00002 -0.00004 0.00007 0.00005 -0.00005 0.00000 0.00003 0.00000 -0.00003 0.00009 -0.00002 -0.00007 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00005 0.00003 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00045 0.00011 -0.00050 0.00006 0.00066 0.00063 0.00054 0.00072 0.00069 0.00060 0.00031 0.00009 0.00026 0.00004 -0.00007 0.00010 -0.00025 -0.00008 -0.00090 -0.00105 -0.00127 -0.00072 -0.00086 -0.00108 0.00012 0.00006 -0.00006 -0.00012 -0.00020 -0.00037 0.00003 0.00025 0.00002 -0.00018 0.00002 0.00008 0.00040 0.00056 -0.00010 0.00005 -0.00065 -0.00044 0.00001 0.00022 -0.00118 -0.00123 -0.00111 -0.00116 -0.00110 -0.00115 0.00105 0.00112 0.00121 0.00128 0.00139 0.00147 -0.00003 -0.00001 0.00002 0.00004 0.00008 0.00019 0.00003 0.00014 0.00006 -0.00003 -0.00001 -0.00011 -0.00007 -0.00010 0.00001 -0.00003 -0.00005 -0.00008 -0.00007 -0.00009 -0.00004 -0.00007 -0.00016 -0.00019 0.00001 -0.00003 0.00010 0.00006 0.00001 -0.00002 0.00004 0.00002 0.00003 0.00002 0.00006 0.00005 0.00001 0.00002 0.00005 0.00005 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00005 2.40471 2.65405 2.81809 2.61815 2.62768 2.82348 2.63496 2.62435 2.56880 2.71132 2.50416 2.66562 2.75791 2.88274 2.08280 2.08689 2.88129 2.08688 2.08478 2.05462 2.67772 2.68054 2.68121 2.67751 2.07272 2.67084 2.07501 2.66921 2.07275 2.66848 2.07198 2.67086 2.07418 2.67244 2.07071 2.67387 2.07048 2.67413 2.07055 2.67143 2.07033 2.07088 2.07060 2.20117 1.86331 2.21731 2.11876 2.01827 2.14540 1.80412 2.11922 1.82293 2.30982 2.15005 2.22568 2.09684 1.96067 1.97224 1.85380 1.86646 1.92702 1.93545 1.90559 1.97853 1.86618 1.85329 1.93288 1.93457 1.89425 1.97370 2.14064 2.16884 2.10579 2.09260 2.08480 2.13160 2.18086 1.97072 2.09938 2.10179 2.08201 2.21089 2.00150 2.07077 2.10229 2.09158 2.08929 2.09537 2.07946 2.10834 2.09793 2.08003 2.10521 2.10330 2.09115 2.08873 2.09302 2.09455 2.09560 2.09973 2.08915 2.09429 2.09875 2.09103 2.09340 2.09374 2.09376 2.09568 2.09112 2.09513 2.09692 2.09061 2.09687 2.09570 -3.09467 0.07699 -0.00670 -3.11822 1.57168 -0.54362 -2.57703 -1.50558 2.66231 0.62890 0.00985 -3.13526 3.09718 -0.04794 -0.03168 3.11310 -3.13265 0.01213 -1.57161 2.57656 0.55654 1.52635 -0.60867 -2.62869 -0.00292 -3.13870 -3.10321 0.04419 -3.13483 0.00378 -0.00836 3.13682 3.12527 -0.02020 0.00806 -3.13955 3.14073 0.00187 -0.02742 3.11691 -0.00871 3.13689 -3.11550 0.03010 1.66965 -1.47114 -2.54023 0.60217 -0.42575 2.71665 1.38798 -1.75352 -2.79769 0.34400 -0.69416 2.44753 -3.13166 0.01726 0.00914 -3.12513 3.13077 -0.01661 -0.01003 3.12577 -3.13340 0.00159 0.00810 -3.14009 3.13423 -0.01188 -0.00727 3.12980 -0.00208 -3.13812 3.13220 -0.00384 0.00392 3.13989 -3.13179 0.00418 -0.00367 3.14148 -3.13856 0.00658 0.00199 3.14055 -3.13510 0.00347 -0.00412 -3.13945 3.13192 -0.00341 0.00320 3.13852 -3.13276 0.00257 -0.00169 -3.14015 3.13635 -0.00211 0.00253 3.14099 -3.13603 0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.005035 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.986132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 12 6 8 10 7 9 14 7 10 12 14 7 12 11 25 26 13 27 28 29 15 16 17 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 24 38 39 40 1.2725 1.4043 1.4913 1.3854 1.3905 1.4941 1.3943 1.3887 1.3594 1.4346 1.3252 1.4106 1.4595 1.5255 1.1021 1.1043 1.5247 1.1043 1.1032 1.0873 1.417 1.4185 1.4188 1.4169 1.0968 1.4134 1.098 1.4125 1.0969 1.4121 1.0964 1.4134 1.0976 1.4142 1.0958 1.415 1.0957 1.4151 1.0957 1.4137 1.0956 1.0959 1.0957 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 6 6 8 7 7 9 7 12 2 2 7 3 3 4 2 2 2 11 11 25 3 3 3 13 13 27 2 2 4 8 8 15 1 1 5 9 9 17 3 3 5 11 11 19 11 11 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 8 10 10 9 14 14 10 14 7 12 12 4 6 6 11 25 26 25 26 26 13 27 28 27 28 28 4 29 29 15 16 16 5 6 6 17 18 18 5 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 22 40 40 126.1175 106.7618 127.0411 121.4027 115.6425 122.9111 103.365 121.4235 104.4443 132.347 123.1873 127.5239 120.1351 112.3409 112.9997 106.2121 106.9417 110.4104 110.8991 109.1781 113.3675 106.9168 106.1922 110.7404 110.8527 108.522 113.0854 122.6568 124.2575 120.6533 119.8927 119.454 122.1413 124.9444 112.9139 120.2988 120.4076 119.2935 126.6763 114.6801 118.6428 120.4495 119.8418 119.7074 120.0536 119.1447 120.8008 120.1975 119.1777 120.6238 120.5102 119.8158 119.6735 119.9222 120.0078 120.0692 120.3058 119.6999 119.9935 120.2536 119.8046 119.9414 119.9611 119.9631 120.0755 119.8122 120.0423 120.1445 119.7824 120.1396 120.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 10 6 6 6 10 10 10 6 6 8 8 9 9 14 14 7 7 7 14 14 14 7 7 9 9 10 10 7 7 14 14 12 12 2 2 12 12 2 2 7 7 2 2 25 25 26 26 3 3 27 27 28 28 8 8 16 16 8 8 15 15 9 9 18 18 9 9 17 17 11 11 31 31 11 11 32 32 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 2 2 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 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 14 14 14 14 7 7 10 10 12 12 14 14 7 7 7 7 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 7 12 7 12 11 25 26 11 25 26 4 29 4 29 4 6 4 6 13 27 28 13 27 28 5 30 5 30 3 6 2 29 1 6 3 30 3 4 3 4 1 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101427 0.000000 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0.13675 0.10848 0.10594 1.17440 0.81414 0.75659 0.52167 0.87862 0.91837 0.82163 0.17628 -0.03202 0.20580 1.17439 0.81414 0.75658 0.52254 0.90623 0.87178 0.84095 0.13073 0.04960 0.17025 0.49571 0.22496 0.50907 0.25799 0.50921 0.25299 0.49976 0.23760 0.51230 0.21884 0.50939 0.24897 0.52096 0.24902 0.50843 0.19205 0.51444 0.21613 0.52024 0.24206 0.51943 0.25063 0.51834 0.24631 0.51873 0.24839 0.51889 0.24853 0.51905 0.24687 0.51870 0.24528 -1.4984 -4.0005 1.7339 4.6104 -115.4606 -142.4759 -138.0271 -13.1021 3.6327 15.3001 16.5272 -10.4880 -6.0392 -13.1021 3.6327 15.3001 -38.6284 -44.3256 7.2057 9.5883 16.9496 22.1337 -9.8338 -3.1604 15.5495 -11.4061 -10625.0149 -1597.5481 -748.6343 -64.5434 528.0290 30.4278 90.2292 -30.3620 27.7395 -2004.3436 -2011.3107 -399.3190 127.8765 28.6229 30.7329 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 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134387 0.000000 4.180043 3.551499 0.000000 4.748415 2.290031 2.492796 0.000000 2.370583 3.788434 2.430497 4.173727 0.000000 2.424245 1.404344 2.427507 2.325400 2.412226 0.000000 3.702465 2.224938 1.390482 1.388663 2.794048 1.410633 0.000000 3.190448 1.491320 4.946796 3.726842 4.659238 2.581702 3.680982 0.000000 5.672616 4.728694 1.494127 3.020065 3.788535 3.808313 2.516123 6.196317 0.000000 4.425177 1.385448 3.519056 1.359361 4.566786 2.239166 2.156141 2.575410 4.317479 0.000000 3.743699 2.515708 5.673687 4.501435 5.292636 3.428906 4.474490 1.525451 6.906083 3.395910 0.000000 1.272470 2.619891 2.907876 3.711050 1.434613 1.459532 2.524692 3.270163 4.400962 3.681357 3.959149 0.000000 6.394908 5.428712 2.522735 3.690842 4.553172 4.595493 3.367289 6.876244 1.524691 4.947165 7.822186 5.168962 0.000000 3.567931 4.075452 1.394260 3.691232 1.325198 2.702345 2.356982 5.250523 2.537742 4.460196 5.925169 2.407618 3.368221 0.000000 5.153422 3.422983 6.602974 5.034032 6.558065 4.533261 5.339051 2.557126 7.674941 3.848818 1.416975 5.273218 8.605403 7.046683 0.000000 3.346575 3.313853 5.845201 5.230587 5.003838 3.728681 4.875817 2.548726 7.166115 4.365393 1.418507 3.787895 8.216392 5.809224 2.448817 0.000000 6.788737 5.312328 3.285436 3.487097 5.326061 4.800662 3.608754 6.711685 2.553539 4.617714 7.788230 5.625170 1.418833 4.316700 8.448234 8.411599 0.000000 7.077786 6.602272 3.467200 5.050197 5.029879 5.621647 4.533961 8.003390 2.553268 6.268308 8.976544 5.907850 1.416898 3.856910 9.856152 9.253873 2.447027 0.000000 6.021146 4.654979 7.537508 6.111503 7.411657 5.602646 6.371455 3.857247 8.576377 5.048760 2.456698 6.208032 9.642082 7.918387 1.413386 2.830835 9.586121 10.884202 0.000000 4.568587 4.571783 6.880648 6.271213 6.077273 4.970927 5.985547 3.847996 8.121575 5.449416 2.452368 5.005272 9.294078 6.837995 2.822701 1.412478 9.551321 10.339706 2.447819 0.000000 7.760327 6.396968 4.556062 4.741665 6.353291 5.939964 4.878084 7.705489 3.851762 5.733065 8.902342 6.673478 2.454107 5.412038 9.566486 9.581390 1.412111 2.822424 10.770045 10.780904 0.000000 8.017010 7.505119 4.691998 5.988148 6.110076 6.623847 5.600088 8.855649 3.854881 7.132277 9.960802 6.916178 2.457372 5.056103 10.832048 10.330985 2.828756 1.413383 11.942106 11.487389 2.447098 0.000000 5.780829 5.125809 7.660554 6.659712 7.203676 5.785880 6.652833 4.362324 8.779352 5.739736 2.836915 6.096448 9.956743 7.826067 2.447793 2.452421 10.091305 11.106327 1.414191 1.414987 11.330047 12.244870 0.000000 8.327693 7.416503 5.138311 5.861929 6.699561 6.762418 5.744290 8.723109 4.363412 6.904335 9.928375 7.257107 2.838736 5.726398 10.702359 10.480367 2.451565 2.447816 11.891425 11.689805 1.415106 1.413666 12.348308 0.000000 2.487374 2.087229 5.100320 4.343206 4.328075 2.693114 3.994486 1.102136 6.463426 3.369727 2.171257 2.902874 7.064289 5.137421 3.399484 2.708272 6.981724 8.055343 4.581279 4.091500 7.896051 8.861899 4.857926 8.790331 0.000000 4.151907 2.098428 5.608605 4.023983 5.564399 3.376821 4.274897 1.104332 6.737023 2.731109 2.179089 4.207376 7.259919 6.059376 2.690301 3.433283 6.880592 8.433555 4.087839 4.607619 7.760204 9.167465 4.871514 8.865379 1.798309 0.000000 6.079848 5.537143 2.100522 3.979860 3.966895 4.489802 3.331025 6.963071 1.104325 5.240409 7.542335 4.836148 2.176411 2.660147 8.344261 7.626103 3.446115 2.667380 9.133453 8.479886 4.614949 4.069708 9.194999 4.866249 7.179673 7.603391 0.000000 6.110210 4.643415 2.090177 2.625737 4.486914 3.989249 2.603749 6.122554 1.103223 3.966301 6.719857 4.853606 2.176994 3.347000 7.303671 7.094539 2.749228 3.381044 8.153924 7.964361 4.123089 4.571459 8.457212 4.868845 6.571025 6.587940 1.791836 0.000000 5.308444 2.174219 4.541643 2.166543 5.643039 3.280026 3.211865 2.884065 5.184046 1.087251 3.564714 4.689963 5.724927 5.539442 3.631910 4.751256 5.200231 7.087273 4.838482 5.723305 6.217584 7.866262 5.762894 7.490198 3.831299 2.665587 6.132397 4.688397 0.000000 4.454036 5.166111 2.103340 4.579265 2.086291 3.798771 3.329445 6.344346 2.676946 5.475267 6.984093 3.396525 3.372099 1.096814 8.099454 6.785939 4.561276 3.479246 8.918268 7.742637 5.551180 4.705975 8.757830 5.614620 6.199330 7.153153 2.401338 3.637128 6.540718 0.000000 5.754246 3.535296 6.824254 4.929780 7.054517 4.827613 5.482703 2.764696 7.785807 3.660099 2.182196 5.765929 8.586304 7.429975 1.098046 3.444654 8.252578 9.890917 2.177517 3.920705 9.293487 10.776658 3.441102 10.508151 3.721934 2.471000 8.556493 7.340208 3.153264 8.499512 0.000000 2.403231 3.332465 5.451224 5.270232 4.216207 3.378601 4.642901 2.737387 6.862175 4.563982 2.175025 3.044823 7.870725 5.182825 3.438509 1.096851 8.175023 8.787668 3.927596 2.187420 9.309394 9.854118 3.450784 10.091945 2.505900 3.754387 7.262184 6.958263 5.147942 6.117693 4.345013 0.000000 6.576026 4.644629 3.268866 2.690449 5.394702 4.382692 3.187808 6.029006 2.746173 3.759502 7.065793 5.439064 2.175339 4.491143 7.601190 7.810235 1.096440 3.437155 8.742569 8.922244 2.184865 3.925163 9.346723 3.448598 6.436773 6.113479 3.781191 2.577720 4.220632 4.950092 7.329976 7.699498 0.000000 7.111606 7.001557 3.601766 5.570899 4.880895 5.878569 4.864105 8.384043 2.758338 6.794488 9.247822 5.962709 2.181484 3.691888 10.186285 9.363310 3.442901 1.097608 11.129463 10.379360 3.920009 2.176786 11.218046 3.440315 8.384738 8.932205 2.432443 3.685895 7.688037 3.029480 10.330048 8.831044 4.344209 0.000000 7.089165 5.487988 8.362807 6.749753 8.416649 6.517826 7.172730 4.734539 9.301736 5.683634 3.448264 7.226581 10.353482 8.846490 2.178884 3.926598 10.219295 11.642631 1.095784 3.441852 11.389068 12.683688 2.180267 12.569226 5.527864 4.785305 9.878586 8.781691 5.296512 9.841822 2.505574 5.023328 9.314438 11.927295 0.000000 4.789787 5.363024 7.288332 7.005570 6.235012 5.533953 6.556213 4.722024 8.546213 6.307274 3.443322 5.317414 9.772340 7.067403 3.918347 2.174651 10.161843 10.725423 3.441101 1.095661 11.408015 11.914997 2.180070 12.229394 4.798182 5.562165 8.783030 8.467214 6.682783 7.878795 5.016334 2.517001 9.612872 10.658859 4.348015 0.000000 8.274785 6.647181 5.333146 5.059397 7.107855 6.404196 5.417270 7.865353 4.727551 5.887718 9.112480 7.251549 3.445353 6.259967 9.676089 9.924769 2.175481 3.918118 10.923478 11.141975 1.095699 3.440130 11.602124 2.179648 8.104050 7.764908 5.575524 4.841399 6.201117 6.509984 9.284971 9.728271 2.515264 5.015696 11.477200 11.845176 0.000000 8.697098 8.457357 5.536749 7.023897 6.716673 7.500207 6.539444 9.781267 4.730227 8.162102 10.884332 7.643249 3.448220 5.705028 11.808733 11.179232 3.924326 2.178231 12.905922 12.330513 3.441155 1.095579 13.147950 2.179694 9.716085 10.128483 4.759728 5.508561 8.926268 5.192269 11.792111 10.636949 5.020726 2.503947 13.676178 12.698841 4.347025 0.000000 6.724533 6.187971 8.557697 7.614112 8.088760 6.795468 7.611761 5.458187 9.630511 6.747721 3.932781 7.055354 10.868128 8.698162 3.441237 3.445062 11.048143 12.008011 2.180047 2.181862 12.315217 13.185176 1.095867 13.327611 5.933120 5.947678 9.977623 9.275309 6.741521 9.581197 4.346102 4.357419 10.302572 12.072263 2.511864 2.513037 12.603661 14.078428 0.000000 9.200017 8.316538 6.200522 6.831852 7.649591 7.716003 6.757546 9.566386 5.459128 7.805623 10.830782 8.184641 3.934454 6.736492 11.596103 11.422798 3.444184 3.441272 12.821976 12.663309 2.181792 2.179833 13.318154 1.095719 9.598737 9.637898 5.941800 5.944483 8.331324 6.604154 11.352808 11.025088 4.354874 4.345267 13.486675 13.218503 2.512155 2.511855 14.314232 0.000000 0.6308083 0.1114848 0.1032143 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= 258 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12969 LenP2D= 40919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1026.13315024318 -1025.44895213822 0.684198104959 -1026.18308750919 -0.734135370963 -1026.46339540925 -0.280307900061 -1026.47706417822 -0.013668768971 -1026.49346484978 -0.016400671562 -1026.49462851272 -0.001163662935 -1026.49479737872 -0.000168866005 -1026.49492609115 -0.000128712431 -1026.49495268694 -0.000026595790 -1026.49496287071 -0.000010183770 -1026.49499809909 -0.000035228379 -1026.49499986871 -0.000001769622 -1026.49499745573 0.000002412980 -1026.49500297102 -0.000005515286 -1026.49500321058 -0.000000239560 -1026.49500321738 -0.000000006797 -1026.49500321770 -0.000000000325 -1026.49500321775 -0.000000000053 -1026.49500321778 -0.000000000032 -1026.49500322 20 1.022122143807e+03 -6.135016889236e+03 2.213083409536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89500454e-01 -1.57393275e+00 6.82166629e-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 39 40 8 7 7 7 7 6 6 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 0.060262176 0.034659369 -0.047120998 -0.008975734 -0.004193382 -0.000211825 0.005293455 -0.000304108 -0.002316119 0.001455054 -0.003857277 0.001611318 -0.000625656 0.009294177 -0.003649018 -0.012436605 0.003007186 0.007128316 0.012786990 0.004221914 -0.007152030 0.002477087 0.004422012 -0.018381248 0.002539704 -0.005277670 0.013792043 -0.013313943 0.015934704 0.002556469 -0.003998213 -0.002296252 -0.008917143 -0.053947053 -0.035226934 0.041941420 0.004699700 0.001804650 0.009417031 -0.001155318 -0.014670225 0.008854072 -0.000020911 -0.003600502 -0.000452260 -0.005099212 0.010862881 -0.002596191 0.005933635 -0.006860724 -0.001625510 -0.001001157 0.003374288 0.002215828 0.005558048 -0.008826936 0.004333688 0.002268549 0.009435520 0.003310893 0.000925688 -0.008190407 -0.006313330 -0.008753126 0.007193398 -0.000552858 0.008513597 0.001647421 0.006379699 -0.008687375 -0.001324877 -0.006146554 -0.002217849 -0.009549225 0.011266410 -0.002506451 0.002266140 0.006171392 0.001281903 -0.000948171 -0.006251535 0.002121070 0.009303865 -0.007508512 0.002009432 -0.002589743 -0.001098899 0.002880291 -0.004606777 -0.000360389 -0.001795101 -0.005987485 -0.002656495 0.000375198 -0.001265416 -0.001207108 0.002114029 -0.001499484 0.000983692 0.000734284 0.004446244 0.004334426 0.002876191 -0.003633017 0.001684080 0.001217509 0.003766238 0.001034609 -0.000295421 -0.003527127 -0.002564983 -0.003656765 0.002739351 -0.000061983 0.003955835 0.000559228 0.002749996 -0.003793535 -0.000702846 -0.002620394 0.060262176 0.011863543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.50715820782 -1026.50721139826 -0.000053190435 -1026.50721145285 -0.000000054593 -1026.50721160168 -0.000000148825 -1026.50721166556 -0.000000063885 -1026.50721168198 -0.000000016418 -1026.50721168250 -0.000000000524 -1026.50721168257 -0.000000000065 -1026.50721168262 -0.000000000050 -1026.50721168 9 1.021520396274e+03 -6.104134971675e+03 2.197948749035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.730503 -14.083207 -14.081382 -14.018618 -14.000244 -10.002417 -9.991683 -9.986544 -9.981954 -9.964307 -9.957557 -9.956739 -9.929927 -9.923631 -9.919770 -9.917915 -9.917344 -9.916362 -9.914818 -9.913545 -9.912993 -9.911840 -9.909384 -9.904771 -0.974773 -0.937341 -0.925766 -0.845980 -0.828210 -0.788495 -0.782112 -0.732652 -0.715387 -0.704274 -0.685380 -0.679039 -0.651890 -0.649446 -0.621135 -0.598516 -0.560182 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2.398466 2.584223 2.657291 2.545348 2.736775 2.857156 2.695968 2.827722 2.770679 2.806124 2.899882 2.795716 2.837485 2.713026 2.709395 2.834819 2.872191 2.847768 2.958060 2.844349 2.932287 2.923759 2.925781 2.924696 2.777908 2.673296 2.675701 2.688817 2.780566 2.678985 2.739328 2.741861 2.682050 2.891899 2.742432 2.792184 2.977210 2.909716 2.809489 3.125972 3.517075 3.467459 3.618755 3.528654 3.261547 4.061958 5.225249 57.409292 57.408495 57.406019 57.402773 57.399122 57.410142 57.409403 57.406577 57.406236 57.396236 57.399307 57.401404 57.386525 57.387545 57.393908 57.395565 57.399903 57.381650 57.381835 80.073039 80.072075 80.069529 80.069455 105.842030 1.021520396274D+03 PT5667.600S 2018-02-15T01:27:58.000+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 30 31 32 33 34 35 36 37 38 39 40 O N N N N C C 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 -0.228227 -0.131091 -0.105575 -0.113345 0.001337 0.074124 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S 1.13252 0.85917 0.97043 0.87579 1.07293 1.27277 1.02658 0.30809 0.42090 0.33598 1.15926 0.83090 0.83503 0.71331 1.01585 0.97907 1.07292 0.16898 0.05049 0.31283 1.15920 0.83098 0.83137 0.69669 1.01267 0.98760 1.08608 0.16352 0.01088 0.30819 1.15979 0.83027 0.88463 0.77499 0.99268 0.96721 0.95437 0.16931 0.08977 0.28473 1.15978 0.83030 0.88905 0.74133 0.89736 1.14005 0.88465 -0.01618 0.30697 0.16442 1.17422 0.81400 0.75131 0.36724 0.86093 0.88492 0.88338 0.04905 -0.03990 0.15827 1.17424 0.81403 0.76323 0.30350 0.87321 0.86599 0.86898 0.06299 -0.03108 0.16934 1.17427 0.81414 0.72939 0.75419 0.77740 0.99457 0.88352 0.05835 0.27264 0.13775 1.17428 0.81415 0.72943 0.74970 0.81873 0.95992 0.87386 0.08365 0.24607 0.13927 1.17438 0.81420 0.77871 0.43523 0.84427 0.91420 0.81641 0.13099 0.11911 0.17995 1.17440 0.81403 0.75626 0.37234 0.84801 0.92263 0.81363 -0.02161 -0.25104 0.08124 1.17449 0.81403 0.78663 0.25357 0.83441 0.87692 0.79576 0.07519 0.22783 0.13446 1.17440 0.81403 0.75604 0.37112 0.87054 0.89199 0.82208 -0.10153 -0.16711 0.05923 1.17445 0.81427 0.78226 0.43354 0.90535 0.84027 0.81857 0.13654 0.14965 0.17867 1.17440 0.81406 0.75249 0.55204 0.86556 0.92469 0.81952 0.12887 0.17343 0.19383 1.17440 0.81401 0.75480 0.57639 0.86435 0.93763 0.80741 0.12773 0.15066 0.16917 1.17440 0.81402 0.75397 0.56712 0.90868 0.89018 0.81194 0.15208 0.14602 0.14890 1.17440 0.81406 0.75292 0.55396 0.88745 0.89425 0.82763 0.08048 0.20487 0.21632 1.17442 0.81416 0.75589 0.52056 0.86239 0.92960 0.81184 0.11679 0.07497 0.16756 1.17442 0.81414 0.75630 0.52626 0.85755 0.93554 0.80921 0.08133 0.10751 0.16690 1.17442 0.81414 0.75598 0.52562 0.88101 0.90206 0.81988 0.01016 0.15396 0.19189 1.17442 0.81415 0.75629 0.52193 0.89832 0.89168 0.81353 0.13644 0.08225 0.13614 1.17443 0.81417 0.75659 0.53397 0.87221 0.90992 0.81703 0.17780 -0.03073 0.20695 1.17443 0.81417 0.75673 0.53476 0.89835 0.87974 0.82125 0.12964 0.03180 0.19155 0.50456 0.21305 0.51300 0.26173 0.51258 0.25854 0.50757 0.23061 0.51134 0.22367 0.51318 0.24844 0.51643 0.26202 0.50808 0.19553 0.51137 0.21515 0.51608 0.25684 0.51595 0.25744 0.51534 0.25294 0.51564 0.25534 0.51560 0.25492 0.51569 0.25378 0.51548 0.25210 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 39 40 O N N N N C C 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 -0.275154 -0.138633 -0.087186 -0.107755 0.002276 0.096574 0.135568 -0.596227 -0.589071 -0.207450 0.490108 0.026715 0.509216 -0.233580 -0.398884 -0.376549 -0.367302 -0.406338 -0.228177 -0.229144 -0.229123 -0.225142 -0.232351 -0.232413 0.282390 0.225275 0.228878 0.261823 0.264988 0.238378 0.221547 0.296393 0.273482 0.227079 0.226609 0.231721 0.229026 0.229477 0.230535 0.232421 0.00000 -7.21107623e-01 -1.78397433e+00 7.56921577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8329 -4.5344 1.9239 5.2556 -115.2653 -144.0373 -138.5634 -13.8239 4.4910 15.4757 17.3567 -11.4153 -5.9414 -13.8239 4.4910 15.4757 -38.4804 -66.9695 8.8063 -0.2353 9.9967 21.8190 -6.9420 -5.2877 16.8784 -10.6637 -10713.8442 -1758.9267 -729.1773 -89.5791 585.4578 -19.7529 89.7787 -31.6082 14.1995 -2034.8014 -2055.5815 -416.0978 126.4172 36.3051 9.5108 0 -1026.5072117 7.754E-9 3.341E-5 12.904304,-8.4870117,-4.4172923,-10.2777602,3.3389402,11.5058273 C01 [X(C19H16N4O1)] -0.7211076 -1.7839743 0.7569216 @ 0.000036001 0.000058150 -0.000024845 0.000064885 -0.000085478 -0.000064183 -0.000051067 -0.000029267 -0.000003495 0.000027924 -0.000048157 0.000011850 -0.000062475 0.000053016 0.000038817 -0.000018302 0.000133033 0.000065966 -0.000018688 0.000059265 -0.000037982 -0.000040829 -0.000003815 0.000001803 0.000028674 -0.000011641 0.000026605 -0.000008269 -0.000026669 0.000038435 0.000003681 0.000009229 0.000019132 0.000003247 -0.000200682 0.000012105 -0.000042652 0.000048241 -0.000003466 0.000045049 0.000075417 -0.000036781 0.000028011 0.000001343 0.000024370 0.000012310 -0.000025837 -0.000004519 -0.000018566 0.000006820 0.000003793 -0.000007084 -0.000021478 -0.000024399 -0.000019863 -0.000008201 -0.000019999 0.000014968 -0.000023837 0.000014415 0.000006895 -0.000003782 0.000002059 0.000017192 -0.000006328 0.000001079 -0.000016542 0.000018997 -0.000011272 0.000013116 0.000003728 0.000008434 0.000002094 0.000027882 -0.000020941 0.000004866 -0.000002534 -0.000008521 0.000001306 0.000000212 0.000015431 0.000001377 -0.000018140 -0.000011958 0.000007632 0.000001405 -0.000011173 -0.000011299 0.000004264 0.000003955 0.000000104 0.000011342 0.000000915 0.000004411 -0.000003089 0.000004906 -0.000004380 0.000002477 -0.000006690 0.000001817 -0.000006885 -0.000003070 -0.000007635 0.000008231 -0.000001264 -0.000000268 -0.000011882 -0.000005497 -0.000002114 0.000015096 0.000004203 0.000006955 -0.000005710 0.000001545 -0.000007215 -0.000005971 -0.000006069 0.000004734 0.000011234 0.000006307 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000253719 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30979.inp" -scrdir="/scratch/" chk=000253719-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 000253719 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 16 14 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 0 0 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 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 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| 0.000216 0.000036 0.022459 0.007908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.450445e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.1585885537 272 640 272 83 83 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 40 40 40 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 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134386 0.000000 4.180042 3.551499 0.000000 4.748414 2.290031 2.492797 0.000000 2.370582 3.788434 2.430496 4.173727 0.000000 2.424244 1.404343 2.427507 2.325400 2.412226 0.000000 3.702465 2.224939 1.390482 1.388664 2.794048 1.410633 0.000000 3.190447 1.491319 4.946796 3.726841 4.659238 2.581701 3.680982 0.000000 5.672615 4.728694 1.494126 3.020065 3.788535 3.808313 2.516122 6.196317 0.000000 4.425176 1.385448 3.519056 1.359361 4.566785 2.239166 2.156142 2.575410 4.317478 0.000000 3.743699 2.515708 5.673687 4.501435 5.292636 3.428905 4.474490 1.525452 6.906083 3.395910 0.000000 1.272469 2.619890 2.907876 3.711050 1.434613 1.459532 2.524692 3.270162 4.400962 3.681356 3.959148 0.000000 6.394908 5.428712 2.522736 3.690843 4.553172 4.595493 3.367289 6.876244 1.524691 4.947165 7.822187 5.168963 0.000000 3.567930 4.075452 1.394260 3.691232 1.325198 2.702345 2.356981 5.250522 2.537742 4.460196 5.925169 2.407618 3.368222 0.000000 5.153422 3.422983 6.602974 5.034032 6.558065 4.533261 5.339051 2.557127 7.674941 3.848819 1.416976 5.273218 8.605403 7.046684 0.000000 3.346575 3.313852 5.845200 5.230587 5.003838 3.728680 4.875817 2.548726 7.166115 4.365393 1.418506 3.787895 8.216392 5.809224 2.448817 0.000000 6.788736 5.312328 3.285437 3.487097 5.326061 4.800663 3.608754 6.711684 2.553540 4.617714 7.788230 5.625171 1.418833 4.316700 8.448233 8.411599 0.000000 7.077786 6.602273 3.467201 5.050198 5.029879 5.621648 4.533962 8.003390 2.553269 6.268308 8.976545 5.907851 1.416898 3.856910 9.856153 9.253873 2.447028 0.000000 6.021146 4.654979 7.537508 6.111503 7.411657 5.602646 6.371456 3.857248 8.576377 5.048761 2.456698 6.208032 9.642083 7.918387 1.413387 2.830835 9.586121 10.884203 0.000000 4.568588 4.571783 6.880648 6.271214 6.077273 4.970927 5.985548 3.847997 8.121576 5.449417 2.452368 5.005272 9.294078 6.837995 2.822702 1.412478 9.551321 10.339707 2.447819 0.000000 7.760326 6.396968 4.556062 4.741665 6.353291 5.939964 4.878084 7.705489 3.851762 5.733065 8.902342 6.673478 2.454107 5.412038 9.566486 9.581390 1.412111 2.822424 10.770045 10.780905 0.000000 8.017010 7.505119 4.691999 5.988148 6.110076 6.623848 5.600088 8.855649 3.854882 7.132277 9.960803 6.916179 2.457372 5.056103 10.832049 10.330985 2.828757 1.413383 11.942106 11.487390 2.447099 0.000000 5.780829 5.125809 7.660554 6.659712 7.203677 5.785880 6.652834 4.362325 8.779352 5.739737 2.836915 6.096448 9.956744 7.826067 2.447794 2.452421 10.091306 11.106328 1.414190 1.414988 11.330047 12.244871 0.000000 8.327692 7.416503 5.138312 5.861929 6.699560 6.762419 5.744289 8.723109 4.363412 6.904335 9.928375 7.257107 2.838735 5.726398 10.702358 10.480366 2.451564 2.447816 11.891425 11.689806 1.415106 1.413666 12.348308 0.000000 2.487374 2.087229 5.100320 4.343206 4.328075 2.693113 3.994487 1.102135 6.463426 3.369727 2.171256 2.902874 7.064290 5.137421 3.399484 2.708271 6.981725 8.055343 4.581279 4.091499 7.896052 8.861900 4.857926 8.790331 0.000000 4.151906 2.098427 5.608605 4.023983 5.564398 3.376820 4.274897 1.104331 6.737023 2.731109 2.179089 4.207375 7.259918 6.059375 2.690301 3.433282 6.880591 8.433555 4.087840 4.607619 7.760203 9.167465 4.871515 8.865378 1.798309 0.000000 6.079848 5.537144 2.100522 3.979860 3.966895 4.489803 3.331025 6.963071 1.104325 5.240409 7.542335 4.836149 2.176411 2.660148 8.344261 7.626103 3.446116 2.667381 9.133453 8.479886 4.614949 4.069708 9.194999 4.866249 7.179673 7.603390 0.000000 6.110209 4.643415 2.090176 2.625737 4.486913 3.989250 2.603749 6.122554 1.103223 3.966301 6.719857 4.853605 2.176995 3.347000 7.303671 7.094538 2.749228 3.381044 8.153924 7.964361 4.123089 4.571459 8.457212 4.868844 6.571025 6.587940 1.791836 0.000000 5.308444 2.174219 4.541643 2.166543 5.643038 3.280026 3.211865 2.884065 5.184046 1.087251 3.564715 4.689963 5.724927 5.539441 3.631911 4.751255 5.200231 7.087273 4.838483 5.723306 6.217583 7.866262 5.762894 7.490197 3.831300 2.665587 6.132397 4.688397 0.000000 4.454036 5.166111 2.103340 4.579266 2.086291 3.798771 3.329444 6.344346 2.676946 5.475267 6.984093 3.396526 3.372100 1.096815 8.099455 6.785939 4.561277 3.479246 8.918268 7.742638 5.551181 4.705975 8.757831 5.614620 6.199330 7.153153 2.401339 3.637128 6.540718 0.000000 5.754246 3.535296 6.824254 4.929780 7.054517 4.827613 5.482703 2.764696 7.785807 3.660099 2.182196 5.765929 8.586304 7.429975 1.098045 3.444654 8.252578 9.890918 2.177518 3.920705 9.293487 10.776659 3.441102 10.508151 3.721933 2.471000 8.556493 7.340208 3.153264 8.499512 0.000000 2.403231 3.332464 5.451223 5.270231 4.216207 3.378600 4.642901 2.737387 6.862175 4.563982 2.175024 3.044822 7.870725 5.182825 3.438509 1.096851 8.175023 8.787669 3.927596 2.187420 9.309393 9.854118 3.450784 10.091944 2.505899 3.754387 7.262184 6.958262 5.147941 6.117693 4.345013 0.000000 6.576025 4.644629 3.268866 2.690449 5.394702 4.382692 3.187807 6.029006 2.746173 3.759501 7.065793 5.439063 2.175339 4.491143 7.601190 7.810234 1.096440 3.437156 8.742569 8.922244 2.184865 3.925164 9.346723 3.448598 6.436773 6.113478 3.781191 2.577720 4.220631 4.950092 7.329976 7.699498 0.000000 7.111605 7.001557 3.601765 5.570899 4.880895 5.878569 4.864104 8.384042 2.758337 6.794488 9.247822 5.962709 2.181484 3.691887 10.186285 9.363310 3.442901 1.097608 11.129463 10.379360 3.920009 2.176787 11.218046 3.440315 8.384738 8.932204 2.432443 3.685895 7.688037 3.029480 10.330048 8.831043 4.344209 0.000000 7.089165 5.487988 8.362807 6.749752 8.416649 6.517825 7.172731 4.734539 9.301736 5.683634 3.448265 7.226580 10.353482 8.846489 2.178884 3.926598 10.219295 11.642632 1.095784 3.441853 11.389067 12.683689 2.180268 12.569226 5.527863 4.785305 9.878586 8.781691 5.296512 9.841822 2.505574 5.023328 9.314437 11.927294 0.000000 4.789787 5.363023 7.288332 7.005570 6.235012 5.533952 6.556213 4.722024 8.546212 6.307274 3.443321 5.317413 9.772340 7.067403 3.918348 2.174651 10.161843 10.725423 3.441101 1.095661 11.408015 11.914997 2.180071 12.229393 4.798181 5.562165 8.783030 8.467214 6.682783 7.878794 5.016334 2.517001 9.612871 10.658858 4.348016 0.000000 8.274784 6.647182 5.333146 5.059397 7.107854 6.404197 5.417270 7.865352 4.727551 5.887718 9.112480 7.251549 3.445352 6.259967 9.676089 9.924769 2.175480 3.918117 10.923479 11.141976 1.095699 3.440130 11.602124 2.179647 8.104051 7.764908 5.575524 4.841399 6.201117 6.509983 9.284972 9.728271 2.515265 5.015695 11.477200 11.845175 0.000000 8.697098 8.457357 5.536750 7.023897 6.716673 7.500208 6.539444 9.781267 4.730227 8.162101 10.884332 7.643250 3.448220 5.705028 11.808733 11.179231 3.924326 2.178231 12.905922 12.330514 3.441155 1.095579 13.147951 2.179694 9.716086 10.128483 4.759729 5.508561 8.926268 5.192269 11.792111 10.636949 5.020726 2.503947 13.676178 12.698841 4.347024 0.000000 6.724533 6.187970 8.557697 7.614112 8.088760 6.795468 7.611761 5.458188 9.630511 6.747722 3.932781 7.055353 10.868128 8.698162 3.441238 3.445062 11.048143 12.008011 2.180046 2.181861 12.315217 13.185177 1.095866 13.327611 5.933120 5.947678 9.977623 9.275308 6.741521 9.581197 4.346102 4.357419 10.302571 12.072263 2.511865 2.513037 12.603661 14.078428 0.000000 9.200017 8.316539 6.200523 6.831853 7.649592 7.716004 6.757546 9.566386 5.459129 7.805623 10.830783 8.184642 3.934454 6.736493 11.596103 11.422798 3.444185 3.441273 12.821977 12.663310 2.181793 2.179834 13.318154 1.095719 9.598738 9.637898 5.941801 5.944483 8.331324 6.604155 11.352809 11.025088 4.354875 4.345268 13.486676 13.218503 2.512155 2.511855 14.314232 0.000000 C19H16N4O 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 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,8,9,10,14,11,13,6,7,12,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:40O1NNN2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s2;s3;s2s4;s8;s1s5s6;s9;s3s5;s11;s11;s13;s13;s15;s16;s17;s18;s19s20;s21s22;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6308083 0.1114848 0.1032143 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= 15576 NPrTT= 80752 LenC2= 12969 LenP2D= 40919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1026.15515892308 -1025.40085399072 0.754304932363 -1026.19067780191 -0.789823811197 -1026.47501659812 -0.284338796204 -1026.48853826392 -0.013521665797 -1026.50504091922 -0.016502655308 -1026.50630075432 -0.001259835100 -1026.50664979509 -0.000349040763 -1026.50684283473 -0.000193039644 -1026.50697611706 -0.000133282330 -1026.50701113749 -0.000035020430 -1026.50701449303 -0.000003355539 -1026.50719091070 -0.000176417675 -1026.50719530708 -0.000004396376 -1026.50719377018 0.000001536902 -1026.50719554090 -0.000001770719 -1026.50719562995 -0.000000089052 -1026.50719563298 -0.000000003031 -1026.50719563315 -0.000000000167 -1026.50719563318 -0.000000000031 -1026.50719563318 -0.000000000005 -1026.50719563 21 1.021520497538e+03 -6.104135074148e+03 2.197948792423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.57D+02 1.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.08D+02 2.15D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.29D-01 6.37D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.60D-04 2.06D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 8.86D-08 2.00D-05. 16 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 7.49D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.30D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.183 5.895 227.480 11.958 -8.692 149.158 492.036 -7.091 524.723 -3.240 6.161 308.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5881.600S 2018-02-15T01:53:05.000+01:00 -18.73051 -14.08321 -14.08138 -14.01862 -14.00025 -10.00242 -9.99168 -9.98654 -9.98195 -9.96431 -9.95756 -9.95674 -9.92992 -9.92363 -9.91976 -9.91791 -9.91734 -9.91636 -9.91482 -9.91354 -9.91300 -9.91184 -9.90939 -9.90477 -0.97477 -0.93734 -0.92577 -0.84598 -0.82821 -0.78849 -0.78211 -0.73265 -0.71539 -0.70427 -0.68538 -0.67904 -0.65189 -0.64945 -0.62114 -0.59852 -0.56018 -0.55688 -0.55128 -0.54445 -0.52700 -0.51421 -0.48990 -0.48235 -0.46979 -0.46651 -0.44137 -0.43687 -0.42812 -0.42451 -0.41933 -0.41399 -0.41168 -0.40529 -0.39302 -0.38448 -0.37954 -0.37635 -0.36728 -0.36143 -0.35855 -0.34741 -0.33838 -0.33286 -0.32719 -0.31562 -0.31010 -0.30902 -0.30258 -0.26680 -0.25683 -0.25104 -0.23801 -0.23609 -0.23164 -0.22945 -0.22284 -0.20374 -0.19678 -0.07812 -0.05778 -0.05337 -0.04858 -0.04427 -0.04325 -0.01572 0.06359 0.07104 0.07316 0.07966 0.08066 0.08574 0.09237 0.09647 0.09869 0.10823 0.11382 0.11583 0.12268 0.12611 0.12789 0.13409 0.13644 0.13998 0.14380 0.14798 0.15270 0.16412 0.16779 0.17449 0.18745 0.20191 0.20327 0.20985 0.21208 0.21414 0.22094 0.23055 0.24040 0.24288 0.24524 0.25493 0.26122 0.26539 0.26730 0.27087 0.27381 0.27678 0.28694 0.28818 0.29146 0.29738 0.30765 0.31008 0.31205 0.31747 0.32156 0.32569 0.33261 0.33527 0.33923 0.34405 0.34911 0.35528 0.36039 0.36234 0.36707 0.37351 0.37684 0.38012 0.38856 0.39120 0.39245 0.39478 0.39656 0.40270 0.41002 0.41426 0.42143 0.42300 0.43213 0.44378 0.45001 0.45686 0.46291 0.47555 0.47892 0.48785 0.49009 0.49643 0.50069 0.50999 0.53604 0.55326 0.56316 0.56474 0.57326 0.59153 0.60563 0.60779 0.61434 0.61649 0.62633 0.63844 0.64050 0.64791 0.65332 0.66303 0.67333 0.67807 0.68605 0.68885 0.69427 0.72327 0.73384 0.74329 0.76609 0.79300 0.80195 0.82182 0.82699 0.84425 0.85838 0.86973 0.88268 0.89808 0.89854 0.90522 0.92364 0.94050 0.94651 0.96223 0.96556 0.98008 0.98982 0.99846 1.00933 1.01622 1.02893 1.05110 1.05831 1.09815 1.10393 1.11276 1.12172 1.12834 1.16981 1.17710 1.18257 1.18812 1.21510 1.25896 1.28160 1.29583 1.31177 1.34214 1.37370 1.40434 1.44581 1.46792 1.49983 1.51034 1.56140 1.76065 22.28540 22.30449 22.36080 22.42376 22.48607 22.51938 22.52762 22.54404 22.54991 22.56708 22.59307 22.60499 22.64311 22.65000 22.65788 22.66993 22.71103 22.76602 22.77480 31.47129 31.48242 31.51944 31.55774 41.58782 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 39 40 O N N N N C C 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 -0.275149 -0.138635 -0.087181 -0.107750 0.002295 0.096594 0.135583 -0.596250 -0.589120 -0.207416 0.490075 0.026690 0.509279 -0.233617 -0.398876 -0.376523 -0.367282 -0.406358 -0.228178 -0.229144 -0.229133 -0.225146 -0.232345 -0.232402 0.282401 0.225275 0.228890 0.261821 0.264964 0.238394 0.221540 0.296388 0.273461 0.227075 0.226607 0.231724 0.229027 0.229473 0.230536 0.232411 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 21 22 23 24 O N N N N C C C C C C C C C C C C C C C C C C C -0.275149 -0.138635 -0.087181 -0.107750 0.002295 0.096594 0.135583 -0.088574 -0.098408 0.057548 0.490075 0.026690 0.509279 0.004777 -0.177336 -0.080134 -0.093821 -0.179283 -0.001570 0.002580 -0.000106 0.004326 -0.001809 0.000009 0.00000 6.95380662e-01 -1.77892656e+00 -7.91929478e-01 3.02183013e+02 5.89541867e+00 2.27479651e+02 1.19575800e+01 -8.69176055e+00 1.49158100e+02 -1.3757 0.0005 0.0006 0.0008 1.4023 6.8398 16.4386 23.8915 28.5020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2611 23.8611 28.4877 37.5604 44.3713 61.8518 103.7036 116.9019 164.2064 186.6836 191.6494 211.7563 243.4373 287.6451 328.9801 352.4331 358.3207 378.7910 404.1865 405.1853 439.0217 456.0770 501.5186 517.1299 533.5277 570.8428 582.1826 615.2150 617.1954 618.2854 635.8286 650.7711 675.6656 704.7718 707.6095 720.3392 748.0148 769.3540 781.6335 794.9189 805.2179 816.1527 824.8262 859.0831 862.2042 898.7586 923.2141 936.3278 941.2245 947.4306 964.1358 984.1591 986.3674 987.5519 989.7805 989.9741 1002.8435 1010.3680 1027.1419 1027.2030 1082.8699 1086.8030 1128.3832 1167.8986 1173.9364 1174.5987 1176.7078 1179.5308 1190.4490 1192.3552 1210.8782 1212.2709 1260.5847 1290.0717 1314.5422 1329.6510 1335.2114 1353.3914 1357.1982 1367.9820 1370.5863 1384.4038 1388.9285 1422.4761 1443.5607 1444.8291 1450.3721 1464.8866 1465.1531 1484.3470 1484.8311 1497.6821 1566.4252 1593.9619 1595.4405 1601.3343 1613.8417 1614.2547 3025.4321 3026.9621 3088.0721 3095.7608 3109.8294 3114.9924 3124.9463 3126.1220 3128.0401 3133.6887 3137.1426 3147.1965 3148.6932 3163.4697 3165.3876 3240.9551 4.7248 5.6450 4.9552 4.1247 5.8841 5.2460 7.7662 6.1816 4.8730 5.1317 6.0859 5.8855 5.5673 7.0503 2.9587 2.1492 6.0011 3.0349 2.8191 2.8489 4.4355 3.8904 5.0424 3.9636 6.0535 5.4624 4.6490 5.9098 6.2295 5.5465 5.1918 4.3287 9.9472 2.9397 1.8333 1.8066 2.6790 6.7490 3.0298 4.3460 1.8327 3.3428 2.6839 1.2468 1.2550 1.4578 1.8560 1.5409 1.7011 1.7405 7.1690 1.4222 4.3041 1.3723 5.8193 5.4744 1.3311 1.3213 2.2562 2.2400 1.6991 1.5897 2.6700 1.8698 1.1071 1.0793 1.4981 2.8937 1.1321 1.1364 2.8827 2.9724 2.7437 2.4650 2.8466 1.4389 1.3054 1.5516 1.4848 1.4320 2.4900 7.7630 3.8938 2.4635 2.2522 2.1516 4.4026 1.4877 1.1701 2.2154 2.2932 4.6675 7.5081 6.6145 6.0665 8.6106 6.0207 5.9409 1.0599 1.0607 1.1049 1.1043 1.0883 1.0882 1.0876 1.0868 1.0916 1.0916 1.0915 1.0958 1.0961 1.1014 1.1015 1.0987 0.0007 0.0019 0.0024 0.0034 0.0068 0.0118 0.0492 0.0498 0.0774 0.1054 0.1317 0.1555 0.1944 0.3437 0.1887 0.1573 0.4540 0.2566 0.2713 0.2756 0.5037 0.4768 0.7472 0.6245 1.0152 1.0487 0.9284 1.3179 1.3981 1.2492 1.2367 1.0801 2.6756 0.8603 0.5408 0.5523 0.8832 2.3536 1.0906 1.6180 0.7001 1.3119 1.0758 0.5421 0.5497 0.6938 0.9320 0.7960 0.8879 0.9205 3.9263 0.8116 2.4673 0.7885 3.3589 3.1611 0.7887 0.7947 1.4024 1.3925 1.1739 1.1063 2.0029 1.5026 0.8989 0.8774 1.2222 2.3720 0.9453 0.9519 2.4903 2.5737 2.5688 2.4171 2.8982 1.4988 1.3712 1.6744 1.6114 1.5789 2.7559 8.7661 4.4257 2.9369 2.7652 2.6463 5.4566 1.8809 1.4799 2.8759 2.9788 6.1684 10.8542 9.9016 9.0981 13.0091 9.2389 9.1211 5.7161 5.7261 6.2080 6.2356 6.2010 6.2211 6.2577 6.2579 6.2931 6.3158 6.3292 6.3946 6.4027 6.4940 6.5026 6.7996 0.1141 0.3113 0.0209 0.1500 0.7948 1.1625 5.1446 2.6490 4.8595 0.7461 1.0496 1.1985 2.8358 0.8373 8.4421 1.1253 1.8874 1.3826 0.1718 0.1196 0.2834 1.0485 20.5539 0.5311 4.5927 1.5885 7.8729 3.2504 0.1176 4.9924 24.3521 9.5774 0.0203 25.1540 22.7315 138.5242 67.4728 2.5815 3.0306 3.8979 23.8382 7.8104 4.3021 0.3909 0.9336 13.3004 0.0753 7.9383 9.3752 3.3159 43.7034 0.7552 34.3166 0.7358 3.4419 0.3534 1.0360 2.9958 3.9796 10.9719 2.8956 30.8288 2.5523 27.3406 2.7330 5.3719 24.3876 74.7432 0.8846 0.7307 27.1245 2.9244 1.5573 62.4832 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