Gaussian 09 GINC-KIMIK2075 CBGUSER 000200071 EM64L-G09RevD.01 5-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,8,10,6,13,14,15,16,9,12,17,5,7,11,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s13;s14;s2s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21142.inp" -scrdir="/scratch/" chk=000200071.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 000200071 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 18 18 18 7 11 17 18 5 9 11 11 31 6 7 19 8 20 21 12 22 10 23 24 10 25 26 27 28 13 14 15 29 16 30 17 32 17 33 34 35 36 1.4681 1.4065 1.3759 1.4485 1.5004 1.4864 1.4278 1.2837 1.0159 1.5389 1.5611 1.1179 1.5332 1.1091 1.106 1.5014 1.1104 1.5331 1.1067 1.1073 1.5351 1.1142 1.1159 1.1059 1.1083 1.4075 1.401 1.3889 1.0904 1.3974 1.0938 1.4118 1.0873 1.4004 1.0845 1.0936 1.098 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 17 5 5 9 11 3 3 3 6 6 7 5 5 5 8 8 20 1 1 1 5 5 12 6 6 6 10 10 23 3 3 3 10 10 25 8 8 8 9 9 27 1 1 3 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 2 2 15 2 2 2 34 34 35 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 18 9 11 11 31 6 7 19 7 19 19 8 20 21 20 21 21 5 12 22 12 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 4 4 13 14 14 15 29 29 16 30 30 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36 110.7821 117.9221 117.0655 108.2785 118.8542 119.0798 114.0301 102.399 106.9779 111.3056 110.259 111.604 111.4807 110.1917 109.5567 109.1342 110.2334 106.1022 104.2797 109.3089 103.2449 113.2894 113.4393 112.365 110.585 109.7963 110.182 110.0672 110.0903 106.022 113.4476 106.1883 108.7491 110.4494 110.6665 107.0512 110.6194 110.4767 110.1759 109.7397 109.8997 105.8213 108.6127 122.5309 128.6898 119.5438 120.7194 119.7363 120.5859 120.0497 119.3644 120.827 119.4828 119.69 118.6409 121.8694 119.4885 118.4204 119.8524 121.7267 112.5854 125.6282 121.7863 110.3241 101.7503 110.3285 111.0271 111.9785 110.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 18 18 17 17 17 9 9 9 11 11 11 5 5 5 11 11 11 5 5 9 9 31 31 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 5 5 22 22 6 6 6 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 13 13 32 32 14 14 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 11 11 17 17 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 12 22 3 4 15 16 34 35 36 6 7 19 6 7 19 10 25 26 10 25 26 1 4 1 4 1 3 8 20 21 8 20 21 8 20 21 1 12 22 1 12 22 1 12 22 10 23 24 10 23 24 10 23 24 13 14 13 14 13 14 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 29 15 29 16 30 16 30 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 15 -10.0584 111.3727 -128.8473 -5.0402 179.2765 -179.035 1.1109 -62.5837 179.5206 61.6684 -41.3108 -161.6648 80.8653 96.3781 -23.9759 -141.4458 43.6327 -77.8649 167.2384 -89.4982 149.0042 34.1075 18.9164 -165.747 155.7275 -28.9359 2.7858 -171.9707 46.9713 -74.3635 169.2614 162.1994 40.8646 -75.5105 -73.3839 165.2812 48.9061 20.1442 -98.6084 131.7383 -102.0822 139.1652 9.5119 134.2628 15.5102 -114.1431 -56.2292 -177.8794 65.7076 65.7189 -55.9313 -172.3443 -178.1287 60.221 -56.192 131.6368 -48.1068 -112.5551 67.7013 17.6405 -162.1031 58.4351 -179.8489 -63.2805 179.9255 -58.3585 58.2099 -63.5555 58.1605 174.7289 -51.5831 -173.7321 70.295 67.4984 -54.6505 -170.6235 -174.1343 63.7168 -52.2562 179.5528 -0.4949 -0.7011 179.2512 -179.8249 0.3458 0.4321 -179.3973 0.5656 -179.8379 -179.387 0.2095 -0.041 -179.8096 179.788 0.0195 179.9698 -0.1697 0.3634 -179.7761 179.7495 -0.092 -0.4865 179.6719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9295 LenP2D= 30363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00198 0.00475 0.00574 0.00869 0.01051 0.01243 0.01511 0.01988 0.02007 0.02019 0.02061 0.02088 0.02097 0.02103 0.02116 0.02128 0.02152 0.02497 0.02977 0.03579 0.03861 0.04106 0.04280 0.04524 0.04660 0.04853 0.05022 0.05579 0.05872 0.05931 0.06478 0.06813 0.07888 0.07923 0.08031 0.08086 0.08459 0.09138 0.09948 0.10271 0.10601 0.12045 0.12860 0.14733 0.15495 0.15886 0.15998 0.16004 0.16009 0.16018 0.16057 0.16132 0.16567 0.17538 0.20667 0.21882 0.22551 0.23048 0.23929 0.24188 0.25250 0.25583 0.25917 0.27018 0.27649 0.28192 0.28525 0.29410 0.29924 0.31701 0.31931 0.31981 0.32135 0.32647 0.32725 0.32786 0.32885 0.32949 0.32990 0.33045 0.33061 0.33416 0.33930 0.34381 0.34395 0.34502 0.34807 0.35155 0.35632 0.38631 0.39450 0.41213 0.41572 0.41839 0.44586 0.45046 0.45200 0.45496 0.48591 0.51184 0.71551 RFO step: Lambda=-9.74948858D-09. 1 2 3 0.00187394 0.00000163 0.00000000 0.00000242 0.00000222 0.00000222 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 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 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 2.86609 2.70003 2.65062 2.76896 2.79398 2.77936 2.63634 2.45421 1.95103 2.92742 2.95080 2.09259 2.92873 2.09523 2.09282 2.85958 2.08639 2.92947 2.09012 2.09872 2.92894 2.09491 2.08384 2.09156 2.09255 2.68057 2.67737 2.65824 2.07308 2.66503 2.07234 2.67777 2.06743 2.68169 2.06732 2.09278 2.07825 2.09253 1.90135 2.05232 2.07992 1.95205 2.12956 1.98800 1.93355 1.78239 1.91437 1.99938 1.90551 1.92507 1.92315 1.90357 1.91228 1.91349 1.93257 1.87804 1.80618 1.92815 1.83587 2.02201 1.93567 1.92379 1.93838 1.92027 1.90863 1.92295 1.90986 1.86213 1.93177 1.90110 1.86913 1.91660 1.94655 1.89742 1.93661 1.92730 1.91311 1.91031 1.90094 1.87433 1.89239 2.19700 2.19380 2.09973 2.11600 2.06736 2.11448 2.08736 2.08133 2.11586 2.08397 2.08327 2.08908 2.12337 2.07072 2.08465 2.08525 2.11328 2.01361 2.17465 2.09493 1.94331 1.83443 1.94289 1.91423 1.91286 1.91466 -0.26409 1.91104 -2.29644 0.03682 -3.10513 -3.12523 0.01507 -1.07821 3.13362 1.06195 -0.88856 -3.02526 1.21621 1.75364 -0.38306 -2.42477 0.87321 -1.23560 2.99846 -1.71656 2.45780 0.40868 0.23018 -2.91107 2.85605 -0.28519 0.05477 -3.08723 0.90221 -1.19900 3.03266 2.90688 0.80568 -1.24586 -1.20783 2.97415 0.92262 0.37293 -1.73996 2.33353 -1.71821 2.45208 0.24238 2.40692 0.29403 -1.91567 -0.98695 -3.12074 1.12259 1.10828 -1.02551 -3.06537 -3.10535 1.04404 -0.99582 1.92729 -1.19936 -2.30985 0.84668 -0.09418 3.06235 0.97953 3.10094 -1.12068 3.11176 -1.05001 1.01155 -1.12928 0.99213 3.05369 -0.88106 -3.01240 1.22636 1.21853 -0.91281 -2.95724 -2.96013 1.19172 -0.85271 -3.13205 0.00366 -0.00498 3.13072 3.12779 -0.00008 0.00087 -3.12700 0.00519 3.14158 -3.13054 0.00585 0.00296 -3.13333 3.13084 -0.00546 3.13913 -0.00123 0.00259 -3.13778 3.14016 -0.00278 -0.00682 3.13342 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00023 -0.00005 0.00001 0.00000 0.00008 0.00009 0.00011 0.00002 0.00002 0.00005 -0.00016 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00015 0.00000 -0.00012 -0.00026 -0.00024 -0.00004 0.00001 -0.00009 -0.00004 0.00000 0.00003 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00017 -0.00004 -0.00015 0.00013 0.00015 0.00003 0.00002 -0.00001 0.00000 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-0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00020 -0.00024 -0.00025 0.00010 0.00019 0.00001 0.00010 -0.00007 -0.00005 -0.00004 -0.00002 -0.00007 0.00001 -0.00013 -0.00018 -0.00010 -0.00004 -0.00006 -0.00001 0.00008 0.00005 0.00011 0.00005 -0.00005 -0.00007 -0.00016 -0.00011 0.00001 0.00007 0.00006 0.00008 0.00008 0.00007 0.00009 0.00004 0.00003 0.00005 0.00021 0.00020 0.00022 0.00020 0.00018 0.00021 0.00020 0.00018 0.00021 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00007 -0.00002 0.00004 -0.00005 0.00005 -0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00006 -0.00002 -0.00003 -0.00005 0.00003 -0.00001 0.00005 0.00005 0.00001 0.00007 -0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00012 0.00007 0.00003 -0.00006 -0.00005 -0.00015 -0.00012 -0.00007 -0.00006 -0.00001 -0.00003 0.00002 0.00007 0.00011 0.00012 0.00003 0.00007 -0.00001 -0.00005 0.00004 -0.00010 -0.00001 0.00032 -0.00001 -0.00003 0.00000 0.00015 0.00005 0.00012 -0.00001 -0.00001 0.00000 -0.00022 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00018 0.00000 -0.00015 -0.00029 -0.00026 0.00001 0.00001 -0.00011 -0.00001 0.00006 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00022 0.00002 -0.00015 0.00009 0.00021 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00004 0.00003 -0.00006 0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00139 -0.00140 -0.00147 0.00051 0.00056 0.00010 0.00021 -0.00013 -0.00012 -0.00012 -0.00007 -0.00008 -0.00002 -0.00147 -0.00148 -0.00142 0.00007 0.00004 0.00007 0.00161 0.00159 0.00162 0.00062 0.00058 -0.00079 -0.00083 0.00017 0.00022 0.00008 0.00007 0.00010 -0.00001 -0.00003 0.00001 0.00006 0.00005 0.00008 0.00167 0.00175 0.00148 0.00170 0.00177 0.00151 0.00160 0.00167 0.00141 0.00001 0.00001 0.00004 0.00003 0.00003 0.00006 0.00002 0.00002 0.00005 -0.00260 -0.00238 -0.00281 -0.00259 -0.00244 -0.00222 -0.00003 -0.00002 -0.00006 -0.00005 -0.00005 -0.00009 -0.00005 -0.00004 -0.00008 -0.00007 -0.00009 -0.00002 -0.00009 -0.00011 -0.00005 -0.00009 -0.00011 -0.00004 0.00033 0.00030 0.00012 0.00009 -0.00027 -0.00033 -0.00006 -0.00011 -0.00011 -0.00002 -0.00008 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00014 0.00004 0.00005 -0.00005 -0.00009 0.00002 -0.00009 0.00002 2.86641 2.70002 2.65059 2.76896 2.79414 2.77942 2.63645 2.45420 1.95102 2.92743 2.95058 2.09257 2.92871 2.09524 2.09283 2.85954 2.08636 2.92946 2.09012 2.09873 2.92891 2.09490 2.08384 2.09156 2.09256 2.68064 2.67737 2.65822 2.07308 2.66504 2.07236 2.67781 2.06743 2.68166 2.06731 2.09278 2.07825 2.09254 1.90117 2.05231 2.07976 1.95177 2.12930 1.98801 1.93357 1.78228 1.91436 1.99943 1.90555 1.92507 1.92315 1.90358 1.91226 1.91349 1.93259 1.87802 1.80597 1.92817 1.83572 2.02210 1.93588 1.92379 1.93837 1.92024 1.90864 1.92296 1.90989 1.86211 1.93181 1.90104 1.86913 1.91663 1.94654 1.89742 1.93663 1.92732 1.91313 1.91030 1.90095 1.87428 1.89240 2.19703 2.19375 2.09973 2.11604 2.06732 2.11451 2.08730 2.08137 2.11587 2.08402 2.08322 2.08907 2.12341 2.07069 2.08467 2.08521 2.11329 2.01361 2.17465 2.09492 1.94332 1.83441 1.94289 1.91422 1.91287 1.91467 -0.26548 1.90963 -2.29792 0.03733 -3.10457 -3.12513 0.01528 -1.07834 3.13350 1.06183 -0.88864 -3.02535 1.21619 1.75217 -0.38454 -2.42619 0.87328 -1.23556 2.99853 -1.71495 2.45939 0.41030 0.23080 -2.91049 2.85527 -0.28602 0.05494 -3.08701 0.90229 -1.19893 3.03276 2.90687 0.80565 -1.24585 -1.20776 2.97420 0.92270 0.37460 -1.73821 2.33501 -1.71652 2.45386 0.24389 2.40852 0.29571 -1.91426 -0.98693 -3.12073 1.12263 1.10831 -1.02548 -3.06531 -3.10533 1.04406 -0.99577 1.92469 -1.20174 -2.31266 0.84410 -0.09662 3.06013 0.97950 3.10091 -1.12075 3.11171 -1.05006 1.01146 -1.12933 0.99209 3.05361 -0.88113 -3.01249 1.22634 1.21844 -0.91292 -2.95729 -2.96022 1.19161 -0.85276 -3.13171 0.00396 -0.00486 3.13081 3.12752 -0.00041 0.00081 -3.12711 0.00507 3.14155 -3.13062 0.00586 0.00295 -3.13334 3.13088 -0.00541 3.13928 -0.00119 0.00264 -3.13783 3.14007 -0.00276 -0.00691 3.13344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.008557 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.235443e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 18 18 18 7 11 17 18 5 9 11 11 31 6 7 19 8 20 21 12 22 10 23 24 10 25 26 27 28 13 14 15 29 16 30 17 32 17 33 34 35 36 1.5167 1.4288 1.4026 1.4653 1.4785 1.4708 1.3951 1.2987 1.0324 1.5491 1.5615 1.1074 1.5498 1.1087 1.1075 1.5132 1.1041 1.5502 1.106 1.1106 1.5499 1.1086 1.1027 1.1068 1.1073 1.4185 1.4168 1.4067 1.097 1.4103 1.0966 1.417 1.094 1.4191 1.094 1.1075 1.0998 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 17 5 5 9 11 3 3 3 6 6 7 5 5 5 8 8 20 1 1 1 5 5 12 6 6 6 10 10 23 3 3 3 10 10 25 8 8 8 9 9 27 1 1 3 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 2 2 15 2 2 2 34 34 35 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 18 9 11 11 31 6 7 19 7 19 19 8 20 21 20 21 21 5 12 22 12 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 4 4 13 14 14 15 29 29 16 30 30 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36 108.9393 117.589 119.1704 111.8444 122.0149 113.9039 110.7845 102.1233 109.6855 114.5559 109.1775 110.2985 110.1883 109.0666 109.5653 109.6347 110.7282 107.6038 103.4867 110.4746 105.1874 115.8528 110.9059 110.2249 111.0607 110.0232 109.3567 110.1769 109.4271 106.6922 110.6822 108.9248 107.0934 109.813 111.5292 108.7144 110.9595 110.4262 109.6129 109.4527 108.916 107.3914 108.4259 125.8786 125.6955 120.3058 121.238 118.4508 121.1508 119.5967 119.2517 121.23 119.4029 119.3625 119.6954 121.6604 118.6435 119.4415 119.4759 121.0819 115.3711 124.5982 120.0306 111.3436 105.1049 111.3195 109.6771 109.599 109.7022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 18 18 17 17 17 9 9 9 11 11 11 5 5 5 11 11 11 5 5 9 9 31 31 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 5 5 22 22 6 6 6 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 13 13 32 32 14 14 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 11 11 17 17 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 12 22 3 4 15 16 34 35 36 6 7 19 6 7 19 10 25 26 10 25 26 1 4 1 4 1 3 8 20 21 8 20 21 8 20 21 1 12 22 1 12 22 1 12 22 10 23 24 10 23 24 10 23 24 13 14 13 14 13 14 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 29 15 29 16 30 16 30 17 32 17 32 17 33 17 33 2 16 2 16 2 15 2 -15.1315 109.4943 -131.5765 2.1095 -177.9106 -179.0626 0.8633 -61.7767 179.5429 60.8453 -50.911 -173.3349 69.6838 100.4762 -21.9477 -138.929 50.0315 -70.7948 171.799 -98.3518 140.8219 23.4157 13.1881 -166.7918 163.6398 -16.3401 3.1382 -176.8853 51.6926 -68.6975 173.7584 166.552 46.1619 -71.3823 -69.2034 170.4065 52.8623 21.3674 -99.6922 133.7013 -98.4465 140.4939 13.8874 137.9064 16.8469 -109.7597 -56.5479 -178.8052 64.3194 63.4997 -58.7577 -175.633 -177.9234 59.8193 -57.0561 110.4257 -68.7182 -132.3448 48.5114 -5.3964 175.4598 56.1228 177.6706 -64.2105 178.2909 -60.1613 57.9576 -64.703 56.8448 174.9637 -50.481 -172.5977 70.2651 69.8165 -52.3002 -169.4373 -169.603 68.2803 -48.8569 -179.453 0.2098 -0.2855 179.3773 179.2092 -0.0046 0.0499 -179.1639 0.2971 179.999 -179.3668 0.3351 0.1696 -179.5267 179.3837 -0.3126 179.859 -0.0705 0.1481 -179.7815 179.9179 -0.1593 -0.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,8,10,6,13,14,15,16,9,12,17,5,7,11,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s13;s14;s2s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.322327 0.000000 2.301912 7.003964 0.000000 2.359673 8.019791 2.444943 0.000000 2.392327 6.443885 1.500390 3.618697 0.000000 3.331126 7.684765 2.549524 4.387865 1.538947 0.000000 1.468142 5.651836 2.386247 3.588721 1.561132 2.559560 0.000000 4.430787 8.816933 2.932021 4.789981 2.539124 1.533208 3.901091 0.000000 3.655762 8.296709 1.486425 3.017210 2.547580 2.965100 3.770682 2.522775 0.000000 4.286523 9.280014 2.526255 3.867742 2.961904 2.520684 4.250103 1.533058 1.535113 0.000000 1.406537 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4.738104 4.059318 4.858449 6.773068 0.000000 3.128387 8.399641 2.808977 4.121316 2.179742 1.108749 2.758342 2.187709 3.386606 2.825399 3.181970 4.211015 5.036116 5.104276 6.400108 6.458679 7.012859 9.267368 3.086976 0.000000 4.026937 7.797833 3.441488 5.394792 2.185256 1.107474 2.959590 2.200775 3.994625 3.522058 4.242661 4.001264 4.630655 4.880379 5.864387 6.070443 6.490875 8.694439 2.465878 1.788447 0.000000 2.096814 6.198386 3.216852 4.355148 2.210795 2.642666 1.104071 4.161145 4.526822 4.762216 3.166106 2.159621 2.619657 3.458030 4.024352 4.622284 4.844510 7.243519 2.887996 2.540174 2.708245 0.000000 5.297284 9.915207 3.909068 5.588546 3.504592 2.190692 4.780794 1.106045 3.515310 2.193006 4.844717 6.011172 6.933926 6.577673 8.167203 7.869734 8.583775 10.611932 3.846219 2.517886 2.540717 4.785010 0.000000 5.065526 8.761619 3.265033 5.422607 2.811836 2.185484 4.323300 1.110594 2.831447 2.186739 4.539479 5.227164 6.252035 5.496985 7.309999 6.675838 7.497107 9.307762 2.670436 3.101102 2.515147 4.640295 1.778314 0.000000 4.387373 8.145367 2.109441 3.831502 2.895352 3.472530 4.229221 2.879749 1.108580 2.189979 3.320628 4.886699 6.244130 4.570122 7.135981 5.720134 6.913514 8.370928 2.817404 4.127721 4.307515 5.059967 3.876620 2.711738 0.000000 3.959615 8.839221 2.081488 2.505704 3.434990 3.939036 4.419964 3.516349 1.102719 2.207415 2.577909 5.312284 6.703149 5.113769 7.702990 6.359278 7.556820 9.099969 3.871449 4.130300 4.995091 5.211065 4.364732 3.872447 1.797050 0.000000 5.434217 10.248517 3.431376 4.660824 3.976864 3.518871 5.388863 2.196765 2.184008 1.106805 4.374534 6.503052 7.749344 6.603654 8.872900 7.888033 8.935888 10.648126 4.272636 3.840249 4.369740 5.845602 2.540687 2.510295 2.471719 2.597360 0.000000 4.235414 9.875522 2.813212 3.549400 3.390666 2.830500 4.469005 2.186715 2.177436 1.107332 3.300364 5.810104 6.990271 6.177834 8.243660 7.565225 8.496208 10.439196 4.119134 2.648786 3.844959 4.772321 2.514438 3.100250 3.090756 2.467428 1.784337 0.000000 3.713589 4.548027 5.080766 6.116483 4.046782 4.736853 2.746628 6.218984 6.470099 6.931878 4.981080 2.180076 1.097028 3.432599 2.165720 3.921060 3.432484 5.854385 4.203608 4.835921 4.455507 2.357922 6.865181 6.433438 6.769153 7.145114 7.977419 7.071814 0.000000 3.082494 4.659732 2.756489 3.936854 2.890354 4.436115 2.760768 5.132079 3.790358 5.067712 3.060945 2.176125 3.431182 1.096633 3.918038 2.169823 3.435354 4.955397 2.652008 4.959490 4.906899 3.823963 6.208142 5.057550 3.681251 4.190309 5.858165 5.560406 4.340971 0.000000 2.564008 8.211813 3.273613 1.032441 4.320984 5.080946 4.010910 5.647932 3.978173 4.802619 1.959392 4.803405 5.889185 4.931608 6.882247 6.076679 6.964233 8.677744 5.174764 4.672871 6.026857 4.593444 6.397971 6.339584 4.847489 3.521502 5.625670 4.370210 6.173354 4.427362 0.000000 5.591845 2.560951 6.776152 7.776107 5.890092 6.862947 4.730784 8.204778 8.128361 8.865783 6.728096 3.459968 2.188882 3.915263 1.094036 3.438281 2.165896 4.023016 5.688366 7.161017 6.557680 4.722006 8.964191 8.180259 8.182227 8.752819 9.840975 9.167348 2.517118 5.011811 7.791881 0.000000 5.172031 2.788834 5.238633 6.181774 5.144678 6.639377 4.721462 7.393890 6.185699 7.474228 5.435446 3.446969 3.917933 2.168865 3.454559 1.093981 2.193980 2.586044 4.644526 7.223799 6.856536 5.584573 8.450691 7.130404 5.866036 6.539455 8.192728 8.032910 5.014907 2.486299 6.469744 4.348222 0.000000 7.320229 2.134166 7.434787 8.543241 7.088721 8.461390 6.637946 9.235953 8.340242 9.532865 7.731235 5.205159 5.132286 4.227386 4.102400 2.877623 2.781476 1.107450 6.413031 9.134116 8.442070 7.314326 10.236788 8.814756 7.889920 8.791136 10.206681 10.176269 6.135933 4.751541 8.806419 4.529341 2.378865 0.000000 8.220433 2.048497 8.741303 9.603753 8.353418 9.712032 7.629901 10.650637 9.788679 10.972326 8.832409 6.125881 5.715241 5.365430 4.431104 3.962298 3.328598 1.099763 7.801517 10.269870 9.643583 8.172468 11.627657 10.323046 9.454268 10.199709 11.726833 11.517712 6.596319 6.051740 9.700755 4.487696 3.679905 1.804474 0.000000 6.967187 2.133769 7.475696 8.082137 7.335193 8.802587 6.620780 9.690330 8.504355 9.799806 7.446870 5.193227 5.115934 4.221724 4.088419 2.875606 2.774464 1.107321 6.897230 9.297610 8.925440 7.315757 10.723294 9.452879 8.231791 8.781546 10.551921 10.288173 6.114363 4.744817 8.150606 4.513028 2.382823 1.809778 1.804647 0.000000 0.9232894 0.1975764 0.1921211 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9267 LenP2D= 30221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.838549593580 -802.863550286867 -0.025000693288 -803.075760715940 -0.212210429072 -803.035452083263 0.040308632677 -803.156117164668 -0.120665081405 -803.161337147069 -0.005219982401 -803.161773940832 -0.000436793763 -803.161915299873 -0.000141359042 -803.161918833393 -0.000003533520 -803.161821344770 0.000097488623 -803.161821516002 -0.000000171232 -803.161821804180 -0.000000288178 -803.161821930657 -0.000000126477 -803.161821947829 -0.000000017172 -803.161821948753 -0.000000000924 -803.161821948917 -0.000000000164 -803.161821948918 -0.000000000001 -803.161821948952 -0.000000000034 -803.161821949 18 7.997346816678e+02 -4.512101950177e+03 1.589084192961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38563636e-01 -1.03785539e+00 5.04511487e-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 8 8 7 7 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 0.000823199 0.009068321 -0.008943918 -0.012231400 -0.002980710 -0.000309234 0.013596658 0.006310746 -0.021988458 0.018122834 -0.001240340 0.021976522 -0.003243501 -0.002924953 0.006420105 0.002377527 -0.002386078 -0.002636559 -0.003839453 -0.003448001 0.001331582 0.005931995 -0.008272564 -0.001474013 -0.004225814 0.010373515 0.014836112 0.005252983 0.001130478 -0.001095493 -0.005653234 -0.000001767 0.005247195 0.003326971 -0.003844267 -0.008365858 0.003928383 -0.003752417 -0.004177411 0.008174663 0.004692873 0.003974511 0.000258088 0.000871691 0.001131456 -0.000266915 0.002734762 0.003067928 -0.003983481 -0.010373665 -0.008846796 -0.009687680 -0.007559891 -0.005629735 0.002464648 0.001348840 -0.007734392 -0.000126144 0.002329846 0.000695070 -0.002452346 -0.000141158 0.000441170 -0.002730405 -0.006536404 0.007448427 0.000012740 -0.000355387 -0.000111642 -0.001109784 0.000363897 0.001947297 0.003629544 -0.000462178 -0.002582460 -0.006716928 -0.005037758 -0.003872329 -0.000672422 0.000471202 0.002217197 -0.001918366 0.000338263 -0.000752487 0.002034119 -0.002275959 -0.003438865 0.000411031 0.000620105 0.000473290 -0.004730115 0.002562935 -0.009699188 -0.004114906 -0.001387066 -0.000724085 -0.002201963 0.003965471 0.004555605 0.001976017 0.001722144 0.008952090 -0.002678336 0.005107509 0.005973119 0.000261793 0.008967965 0.001694242 0.021988458 0.006003696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.173633575908 -803.173666662302 -0.000033086395 -803.173666595954 0.000000066349 -803.173666785100 -0.000000189146 -803.173666839858 -0.000000054758 -803.173666845920 -0.000000006062 -803.173666846040 -0.000000000120 -803.173666846103 -0.000000000064 -803.173666846080 0.000000000024 -803.173666846 9 7.992247914624e+02 -4.488391942045e+03 1.577500427489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.01344 0.00008 -0.00388 0.00105 -0.00114 0.00166 -0.02192 -0.01377 0.00323 -0.00145 -0.01150 0.04713 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13248 0.85919 0.95571 0.91006 1.15443 1.06571 1.17067 0.35037 0.28431 0.37622 1.13233 0.85936 0.94560 0.90107 1.05641 1.25023 1.12223 0.27461 0.42372 0.29756 1.15916 0.83112 0.81851 0.70185 1.08260 0.95572 1.05284 0.27302 0.09008 0.19876 1.15969 0.83054 0.87527 0.75752 1.01565 0.91698 1.02391 0.38196 0.14857 0.28750 1.17437 0.81406 0.73320 0.57583 0.87475 0.82275 0.89397 0.05595 0.03844 0.14341 1.17429 0.81418 0.72308 0.63355 0.87331 0.89835 0.88980 0.10755 0.14900 0.15216 1.17445 0.81383 0.73878 0.68817 0.88997 0.73660 0.92071 0.06198 0.08794 0.19478 1.17430 0.81426 0.72200 0.63344 0.88362 0.88126 0.88850 0.14220 0.12986 0.14727 1.17431 0.81427 0.73315 0.64092 0.81569 0.96303 0.86106 0.10350 0.16997 0.14226 1.17429 0.81428 0.72444 0.61935 0.88095 0.85826 0.91923 0.12796 0.06505 0.19713 1.17455 0.81424 0.79470 0.15504 0.80550 0.89650 0.78666 0.16512 0.03447 0.19236 1.17434 0.81399 0.75326 0.37297 0.89368 0.83051 0.88324 -0.17861 0.07759 -0.20121 1.17440 0.81402 0.75246 0.56025 0.91831 0.80038 0.89103 0.09156 0.23963 0.20233 1.17438 0.81395 0.75019 0.58600 0.93184 0.79675 0.88452 0.09840 0.19937 0.13250 1.17434 0.81410 0.74828 0.55195 0.93602 0.81691 0.87632 0.10671 0.20865 0.11820 1.17431 0.81408 0.74457 0.54229 0.90945 0.83135 0.89767 0.01493 0.25082 0.18712 1.17449 0.81402 0.77735 0.32384 0.77036 0.84212 0.91114 -0.01439 0.11954 -0.03517 1.17435 0.81432 0.74840 0.68754 0.95304 0.90474 0.77731 0.22110 0.15954 0.09747 0.51648 0.22948 0.51194 0.27576 0.51303 0.28158 0.51693 0.25770 0.51483 0.26113 0.51294 0.29295 0.51487 0.27636 0.50786 0.22613 0.51306 0.28332 0.51192 0.26824 0.51591 0.25262 0.51340 0.22947 0.49814 0.24855 0.51158 0.23709 0.51558 0.24322 0.51183 0.26737 0.51293 0.24092 0.51152 0.26451 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 O O N N 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 -0.259161 -0.263121 -0.163657 -0.397577 -0.126728 -0.415266 -0.307210 -0.416694 -0.418147 -0.380945 0.180870 0.580241 -0.444372 -0.367889 -0.351478 -0.366597 0.316707 -0.537813 0.254038 0.212304 0.205396 0.225376 0.224031 0.194119 0.208770 0.266009 0.203621 0.219836 0.231466 0.257132 0.253307 0.251331 0.241204 0.220791 0.246145 0.223961 0.00000 -4.54588252e-01 -1.15817617e+00 8.52852198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1554 -2.9438 2.1677 3.8341 -101.0967 -109.4694 -99.8454 -14.1850 -6.6323 4.8298 2.3738 -5.9989 3.6251 -14.1850 -6.6323 4.8298 -38.3474 19.0581 11.9430 -11.7299 4.2049 55.9677 -17.4530 5.0513 -8.1941 -20.9733 -5844.1186 -964.8450 -751.9929 -77.9918 -177.6688 137.0333 -69.2728 50.3296 -12.6060 -1223.8577 -1011.1298 -266.7927 57.1697 -7.7490 66.3186 0 -803.1736668 4.303E-9 1.024E-5 1.7648642,-4.4600286,2.6951644,-10.5461797,-4.9309297,3.5908555 C01 [X(C14H18N2O2)] -0.4545883 -1.1581762 0.8528522 @ 0.000007383 0.000021469 -0.000020536 0.000011401 -0.000010982 -0.000005723 -0.000000808 0.000025930 0.000020237 -0.000020726 -0.000007684 -0.000003567 0.000000014 -0.000019222 -0.000014222 0.000002002 0.000013482 0.000014186 -0.000005565 -0.000026639 0.000030020 0.000008895 0.000002140 0.000002168 0.000000647 -0.000006991 -0.000015426 -0.000016913 0.000004821 0.000005991 0.000027964 0.000013862 -0.000003876 0.000017936 -0.000005459 -0.000005492 -0.000026404 -0.000011489 -0.000002693 0.000012716 -0.000004300 -0.000015525 0.000014200 -0.000011559 -0.000019944 -0.000010962 -0.000005256 -0.000001978 -0.000016040 0.000007334 0.000011493 -0.000003956 -0.000002495 -0.000005078 -0.000002608 0.000002706 -0.000002366 0.000004520 -0.000000058 0.000001992 0.000000086 0.000001452 0.000002443 -0.000006433 0.000001361 0.000004192 -0.000000584 0.000003857 0.000007768 0.000000286 0.000002397 0.000006940 -0.000000018 0.000007557 0.000005714 -0.000004682 0.000008164 0.000005060 0.000001925 0.000011687 0.000005364 0.000005458 0.000004978 0.000002275 0.000008970 -0.000006223 0.000001468 -0.000003217 0.000002566 0.000009118 0.000003835 -0.000003568 0.000004668 -0.000002360 -0.000003938 -0.000000044 0.000000814 -0.000000979 -0.000008786 -0.000003067 -0.000002993 -0.000002387 -0.000002165 -0.000005353 -0.000006537 -0.000002545 -0.000000574 -0.000006919 228.16199999999986 AuxInfo=1/0/N:18,8,10,6,13,14,15,16,9,12,17,5,7,11,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s13;s14;s2s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000200071 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,8,10,6,13,14,15,16,9,12,17,5,7,11,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s13;s14;s2s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21916.inp" -scrdir="/scratch/" chk=000200071-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 000200071 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000195 0.000048 0.111402 0.028778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.980460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.4930505134 216 504 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,8,10,6,13,14,15,16,9,12,17,5,7,11,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s13;s14;s2s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.446161 0.000000 2.290809 7.160868 0.000000 2.429637 8.116428 2.397339 0.000000 2.417275 6.615308 1.478513 3.622193 0.000000 3.364441 7.908052 2.492249 4.386220 1.549125 0.000000 1.516670 5.754474 2.365164 3.657405 1.561497 2.616984 0.000000 4.486403 8.983259 2.887699 4.784997 2.541423 1.549818 3.952262 0.000000 3.678975 8.342147 1.470775 2.956900 2.543418 2.989463 3.773843 2.554281 0.000000 4.370375 9.403483 2.485093 3.861623 2.977489 2.555742 4.325796 1.550207 1.549926 0.000000 1.428797 7.220463 1.395089 1.298712 2.380598 3.308363 2.397588 3.960755 2.506990 3.406687 0.000000 2.489121 4.242021 3.319212 4.540029 2.605541 3.874230 1.513222 5.113302 4.701944 5.512479 3.378384 0.000000 3.514001 3.683363 4.675637 5.772420 3.776301 4.778575 2.543285 6.149856 6.062394 6.739693 4.643674 1.418500 0.000000 3.155450 3.760080 3.413199 4.587526 3.124903 4.614521 2.553594 5.559084 4.618805 5.734232 3.593669 1.416803 2.436055 0.000000 4.704283 2.382983 5.759020 6.802528 4.953662 6.053583 3.842922 7.341173 7.098352 7.911349 5.748777 2.460745 1.406678 2.821451 0.000000 4.442725 2.498336 4.786128 5.823698 4.477647 5.928857 3.853499 6.854916 5.906582 7.071614 4.934741 2.463355 2.824077 1.410276 2.456514 0.000000 5.083189 1.402646 5.805372 6.825360 5.239288 6.545139 4.355619 7.649572 7.033600 8.057087 5.869929 2.842489 2.441634 2.443380 1.417014 1.419088 0.000000 7.208309 1.465270 7.656139 8.542039 7.313560 8.704662 6.633910 9.616836 8.694665 9.894453 7.765593 5.146945 4.893461 4.299350 3.725368 2.890043 2.453184 0.000000 3.288495 6.163038 2.124913 4.430481 1.107352 2.180148 2.205496 2.849715 2.898835 3.448251 3.227922 2.648493 3.766419 2.866715 4.738104 4.059319 4.858450 6.773068 0.000000 3.128387 8.399641 2.808978 4.121316 2.179742 1.108748 2.758343 2.187708 3.386605 2.825399 3.181970 4.211016 5.036117 5.104276 6.400108 6.458680 7.012860 9.267368 3.086975 0.000000 4.026936 7.797831 3.441488 5.394791 2.185256 1.107474 2.959590 2.200775 3.994625 3.522058 4.242661 4.001263 4.630654 4.880378 5.864386 6.070443 6.490875 8.694438 2.465878 1.788447 0.000000 2.096813 6.198385 3.216853 4.355148 2.210796 2.642666 1.104072 4.161145 4.526822 4.762216 3.166106 2.159621 2.619657 3.458031 4.024352 4.622285 4.844510 7.243519 2.887997 2.540175 2.708245 0.000000 5.297284 9.915206 3.909068 5.588545 3.504591 2.190692 4.780795 1.106044 3.515309 2.193005 4.844718 6.011172 6.933927 6.577673 8.167202 7.869735 8.583775 10.611931 3.846219 2.517886 2.540718 4.785011 0.000000 5.065525 8.761618 3.265033 5.422606 2.811835 2.185484 4.323300 1.110593 2.831446 2.186738 4.539480 5.227164 6.252035 5.496985 7.309999 6.675839 7.497107 9.307762 2.670436 3.101101 2.515148 4.640296 1.778314 0.000000 4.387373 8.145367 2.109441 3.831502 2.895352 3.472531 4.229222 2.879750 1.108581 2.189979 3.320629 4.886699 6.244131 4.570122 7.135981 5.720135 6.913515 8.370928 2.817404 4.127721 4.307515 5.059968 3.876620 2.711738 0.000000 3.959615 8.839221 2.081487 2.505703 3.434990 3.939036 4.419964 3.516349 1.102719 2.207415 2.577908 5.312284 6.703149 5.113769 7.702989 6.359278 7.556820 9.099969 3.871449 4.130299 4.995091 5.211065 4.364731 3.872447 1.797051 0.000000 5.434217 10.248517 3.431375 4.660823 3.976864 3.518871 5.388863 2.196765 2.184007 1.106805 4.374533 6.503052 7.749344 6.603653 8.872899 7.888033 8.935888 10.648125 4.272636 3.840248 4.369740 5.845602 2.540687 2.510295 2.471718 2.597360 0.000000 4.235414 9.875522 2.813212 3.549400 3.390665 2.830499 4.469005 2.186715 2.177436 1.107332 3.300364 5.810104 6.990272 6.177833 8.243659 7.565225 8.496208 10.439195 4.119133 2.648786 3.844959 4.772321 2.514437 3.100250 3.090756 2.467428 1.784337 0.000000 3.713589 4.548026 5.080767 6.116483 4.046783 4.736853 2.746628 6.218985 6.470099 6.931878 4.981081 2.180077 1.097028 3.432600 2.165720 3.921061 3.432484 5.854384 4.203609 4.835922 4.455507 2.357922 6.865181 6.433438 6.769154 7.145115 7.977419 7.071814 0.000000 3.082494 4.659731 2.756490 3.936853 2.890354 4.436116 2.760768 5.132080 3.790359 5.067713 3.060945 2.176124 3.431182 1.096632 3.918037 2.169823 3.435354 4.955396 2.652009 4.959490 4.906899 3.823964 6.208143 5.057551 3.681251 4.190310 5.858165 5.560406 4.340971 0.000000 2.564009 8.211814 3.273614 1.032442 4.320985 5.080946 4.010910 5.647933 3.978173 4.802619 1.959392 4.803406 5.889186 4.931609 6.882247 6.076680 6.964234 8.677744 5.174765 4.672871 6.026857 4.593444 6.397971 6.339584 4.847490 3.521501 5.625670 4.370210 6.173355 4.427363 0.000000 5.591845 2.560951 6.776152 7.776107 5.890092 6.862947 4.730784 8.204778 8.128361 8.865783 6.728096 3.459968 2.188881 3.915263 1.094036 3.438282 2.165897 4.023015 5.688366 7.161017 6.557680 4.722006 8.964191 8.180260 8.182227 8.752819 9.840975 9.167348 2.517118 5.011811 7.791881 0.000000 5.172030 2.788834 5.238632 6.181773 5.144678 6.639377 4.721462 7.393890 6.185699 7.474228 5.435446 3.446969 3.917933 2.168865 3.454558 1.093980 2.193980 2.586044 4.644525 7.223799 6.856535 5.584573 8.450691 7.130404 5.866035 6.539455 8.192727 8.032909 5.014907 2.486299 6.469745 4.348222 0.000000 7.320229 2.134166 7.434787 8.543241 7.088722 8.461390 6.637945 9.235953 8.340242 9.532865 7.731235 5.205159 5.132286 4.227386 4.102400 2.877623 2.781476 1.107450 6.413031 9.134116 8.442069 7.314327 10.236787 8.814756 7.889921 8.791137 10.206681 10.176268 6.135933 4.751541 8.806420 4.529341 2.378866 0.000000 8.220434 2.048498 8.741304 9.603753 8.353419 9.712033 7.629901 10.650638 9.788679 10.972327 8.832410 6.125881 5.715242 5.365431 4.431104 3.962298 3.328599 1.099764 7.801518 10.269871 9.643583 8.172469 11.627658 10.323047 9.454269 10.199710 11.726833 11.517712 6.596320 6.051740 9.700756 4.487697 3.679906 1.804474 0.000000 6.967187 2.133769 7.475696 8.082137 7.335194 8.802587 6.620780 9.690330 8.504355 9.799806 7.446870 5.193227 5.115934 4.221724 4.088419 2.875606 2.774464 1.107321 6.897230 9.297611 8.925440 7.315757 10.723294 9.452879 8.231791 8.781546 10.551921 10.288173 6.114363 4.744817 8.150607 4.513028 2.382824 1.809777 1.804647 0.000000 C14H18N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,8,10,6,13,14,15,16,9,12,17,5,7,11,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s13;s14;s2s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9232894 0.1975764 0.1921211 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= 10440 NPrTT= 53082 LenC2= 9267 LenP2D= 30221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.865690655791 -802.873696097478 -0.008005441687 -803.080787114355 -0.207091016877 -803.071421547872 0.009365566482 -803.165726788754 -0.094305240882 -803.172983712562 -0.007256923808 -803.173554708522 -0.000570995959 -803.173722329526 -0.000167621004 -803.173727584659 -0.000005255133 -803.173628036239 0.000099548420 -803.173627919721 0.000000116519 -803.173628388996 -0.000000469276 -803.173628443226 -0.000000054230 -803.173628458744 -0.000000015518 -803.173628459096 -0.000000000353 -803.173628459198 -0.000000000102 -803.173628459189 0.000000000009 -803.173628459 17 7.992248869474e+02 -4.488392100217e+03 1.577500534297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.33D+02 1.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.16D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 4.73D-01 5.39D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 2.09D-04 1.50D-03. 66 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 2.62D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.50D-12 9.91D-08. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 6.91D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.467 -7.925 151.656 -5.173 -9.800 135.848 350.568 -33.319 281.671 -16.141 -33.273 251.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2427.700S Sun Nov 5 16:13:59 2017 -18.79624 -18.78320 -14.01713 -13.95288 -10.00040 -9.96894 -9.96516 -9.95419 -9.94798 -9.92532 -9.91216 -9.91181 -9.91088 -9.91012 -9.90631 -9.90327 -9.90196 -9.89631 -0.97686 -0.97173 -0.85794 -0.80125 -0.78020 -0.72409 -0.71530 -0.69183 -0.68384 -0.65282 -0.62130 -0.59049 -0.57445 -0.55474 -0.53782 -0.52761 -0.49547 -0.48319 -0.45203 -0.44720 -0.44135 -0.42363 -0.41692 -0.41567 -0.40607 -0.40306 -0.39862 -0.38256 -0.37506 -0.36931 -0.36301 -0.35171 -0.34403 -0.33685 -0.32827 -0.31998 -0.31377 -0.30665 -0.29430 -0.29152 -0.28565 -0.28213 -0.27421 -0.23205 -0.21723 -0.20856 -0.19451 -0.17782 -0.04527 -0.03680 0.01986 0.04037 0.04904 0.07924 0.08620 0.08814 0.09294 0.09823 0.10110 0.10594 0.10975 0.11524 0.12422 0.12991 0.13990 0.14006 0.15188 0.15527 0.15805 0.16298 0.16531 0.16661 0.17305 0.18145 0.19062 0.19446 0.19708 0.20809 0.20823 0.22213 0.22624 0.22807 0.22858 0.23622 0.25684 0.27539 0.27780 0.28125 0.28895 0.29255 0.29419 0.29819 0.30263 0.30918 0.31554 0.32214 0.32832 0.33284 0.34682 0.35216 0.36208 0.36539 0.37509 0.38525 0.39498 0.40059 0.40870 0.41196 0.41737 0.42090 0.42432 0.43220 0.43440 0.43876 0.45196 0.45257 0.45993 0.46902 0.48320 0.48815 0.49982 0.53145 0.54394 0.57021 0.57626 0.58695 0.60187 0.61745 0.62307 0.63033 0.65270 0.65800 0.70831 0.72134 0.74342 0.77170 0.77850 0.78407 0.79767 0.81935 0.85196 0.85656 0.87282 0.88362 0.90765 0.91510 0.92917 0.94132 0.96211 0.97239 0.98473 1.00208 1.01956 1.02582 1.04204 1.04426 1.05120 1.05555 1.07138 1.08519 1.10513 1.11064 1.12208 1.13927 1.16122 1.18507 1.19394 1.20079 1.24236 1.25307 1.29644 1.35127 1.37763 1.39889 1.42229 1.45440 1.49472 1.54420 1.77010 1.78536 22.30349 22.42148 22.48242 22.50874 22.52955 22.56735 22.57687 22.59997 22.62533 22.65959 22.66725 22.68818 22.72435 22.78355 31.50675 31.56080 41.54808 41.55532 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 O O N N 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 -0.259224 -0.263139 -0.163820 -0.397570 -0.126636 -0.415390 -0.307108 -0.416678 -0.417862 -0.381031 0.180951 0.580025 -0.444285 -0.367726 -0.351420 -0.366709 0.316794 -0.537816 0.254028 0.212320 0.205414 0.225339 0.224041 0.194115 0.208709 0.265967 0.203621 0.219848 0.231444 0.257066 0.253313 0.251316 0.241201 0.220781 0.246156 0.223964 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 O O N N C C C C C C C C C C C C C C -0.259224 -0.263139 -0.163820 -0.144256 0.127392 0.002345 -0.081769 0.001478 0.056814 0.042439 0.180951 0.580025 -0.212841 -0.110661 -0.100104 -0.125508 0.316794 0.153085 0.00000 3.98798961e-01 -8.95919197e-01 -1.14633973e+00 2.25466824e+02 -7.92529413e+00 1.51655774e+02 -5.17315317e+00 -9.80046352e+00 1.35848210e+02 -19.9772 -8.6250 -2.4558 0.0006 0.0010 0.0010 15.3942 37.8631 46.9541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5193 37.5421 46.8665 76.7751 96.0870 136.2634 152.7953 190.7525 227.1351 231.7242 251.2212 253.3873 285.8245 330.5725 363.5531 410.3268 412.2105 434.5050 463.6615 472.3571 526.7179 544.3469 568.7515 615.7621 629.0790 647.6644 710.6017 716.1753 728.3804 738.3601 751.3756 812.4596 818.3956 821.3031 836.7532 842.4603 867.6224 894.4396 920.5233 933.0897 948.6785 959.8102 964.0532 987.3047 1003.9089 1021.0099 1045.0882 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