Gaussian 09 GINC-KIMIK2062 CBGUSER 000013460 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,11,9,10,16,7,8,6,13,15,12,14,5,4,3,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:36O1O1O1NNCCCCCCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s16;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s16;s5;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4989.inp" -scrdir="/scratch/" chk=000013460.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013460 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 16 14 14 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 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 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 0 2 2 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 16 16 16 17 17 18 18 12 14 15 6 12 14 14 15 33 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 13 15 16 30 17 31 32 18 34 35 36 1.2317 1.2341 1.2295 1.443 1.4035 1.4087 1.3932 1.3844 1.0163 1.531 1.5306 1.0969 1.5264 1.0949 1.0973 1.5266 1.0976 1.0917 1.5259 1.0959 1.0971 1.5261 1.097 1.0959 1.0958 1.097 1.5177 1.5104 1.528 1.0995 1.4964 1.0976 1.097 1.3378 1.0866 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 14 14 15 4 4 4 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 1 1 4 12 12 12 15 15 16 2 2 4 3 3 5 13 13 13 17 17 31 16 16 18 17 17 35 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 14 14 15 33 33 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 13 13 15 16 30 16 30 30 4 5 5 5 13 13 17 31 32 31 32 32 18 34 34 35 36 36 117.7422 117.0423 124.8553 127.5747 116.0565 116.2873 110.7262 110.5158 110.0515 111.3389 106.9119 107.1671 111.5987 112.3778 109.6311 107.8488 109.2118 105.9755 111.6288 109.4754 113.9113 109.0391 106.761 105.7651 111.6266 109.7103 109.4193 109.6922 109.4108 106.8626 111.6471 109.3857 109.7568 109.3795 109.7244 106.8253 111.6329 109.6709 109.4002 109.6635 109.395 106.9634 124.1698 121.7403 114.0093 114.9442 111.2793 105.5206 110.8629 105.8676 107.8367 124.0162 120.7625 115.1642 122.7637 123.3223 113.8 111.1686 109.8576 110.4231 110.6353 108.4987 106.129 123.8661 118.3607 117.7492 120.4215 121.5935 117.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 12 14 14 14 6 6 14 14 6 6 12 12 15 15 33 33 14 14 33 33 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 4 4 4 12 12 16 16 30 30 12 12 12 15 15 15 30 30 30 13 13 31 31 32 32 16 16 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 7 8 19 7 8 19 1 13 1 13 2 5 2 5 2 4 2 4 3 13 3 13 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 15 16 30 15 16 30 3 5 3 5 3 5 17 31 32 17 31 32 17 31 32 18 34 18 34 18 34 35 36 35 36 -61.8649 61.984 -179.8479 124.6865 -111.4646 6.7035 -9.4021 167.3751 163.4843 -19.7385 -4.8496 172.4126 -177.7811 -0.5189 -177.731 4.9099 5.6958 -171.6633 -171.8583 11.9095 4.7081 -171.5241 177.7883 56.4897 -61.0826 54.4129 -66.8857 175.542 -62.3301 176.3713 58.799 -177.8539 61.3198 -56.8464 -54.3586 -175.1849 66.6489 62.2287 -58.5976 -176.7639 -54.5328 -176.3412 66.7216 69.3606 -52.4478 -169.385 -175.9055 62.2861 -54.6511 54.4251 -66.7805 176.32 175.5055 54.3 -62.5996 -70.6596 168.1349 51.2353 54.4481 176.1971 -66.7776 176.2669 -61.9841 55.0412 -66.8113 54.9378 171.963 -54.3883 -176.1416 66.8404 66.8209 -54.9325 -171.9505 -176.3019 61.9448 -55.0732 -147.7323 -20.6717 96.0282 35.4031 162.4637 -80.8365 152.1496 -31.6422 24.8774 -158.9144 -91.8094 84.3988 -66.2195 170.9833 54.2618 63.0363 -59.761 -176.4824 178.5043 55.707 -61.0144 -121.5829 60.2396 0.7654 -177.4121 116.8062 -61.3713 -179.1343 0.9382 -0.9464 179.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9521 LenP2D= 31216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.34D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00271 0.00380 0.00562 0.00607 0.00692 0.00901 0.01446 0.01574 0.01688 0.01772 0.01839 0.01995 0.02065 0.02732 0.02922 0.03024 0.03765 0.03882 0.04094 0.04133 0.04239 0.04293 0.04427 0.04784 0.04880 0.04903 0.05004 0.05591 0.05630 0.05692 0.05755 0.05864 0.06121 0.06375 0.06739 0.07806 0.07856 0.08107 0.08161 0.08180 0.08359 0.08720 0.09278 0.11839 0.12053 0.12933 0.14746 0.15774 0.15973 0.15990 0.16008 0.16093 0.18020 0.18863 0.19836 0.21222 0.22091 0.22956 0.23496 0.24847 0.25109 0.25361 0.26254 0.27860 0.28158 0.28449 0.29334 0.29667 0.29797 0.29887 0.30756 0.31431 0.33312 0.33491 0.33735 0.33914 0.33951 0.33979 0.34007 0.34014 0.34027 0.34098 0.34124 0.34137 0.34145 0.34528 0.34792 0.35183 0.35476 0.35583 0.35885 0.37586 0.43637 0.44932 0.45690 0.46808 0.49291 0.59147 0.85431 0.89329 0.91208 RFO step: Lambda=-3.97240621D-08. 1 2 0.00105676 0.00000093 0.00000061 0.00000026 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 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 D104 D105 D106 D107 2.38415 2.37784 2.37734 2.85672 2.67054 2.68501 2.66398 2.64524 1.93813 2.92478 2.92616 2.08899 2.92810 2.08593 2.09210 2.92668 2.09269 2.08769 2.92595 2.09134 2.09718 2.92398 2.09685 2.09128 2.09182 2.09582 2.89436 2.87351 2.98106 2.09207 2.86235 2.08583 2.08974 2.56327 2.08101 2.07084 2.07304 2.09836 2.03216 2.15266 2.23528 2.00039 2.04748 1.96120 1.94665 1.81418 1.96083 1.88645 1.88602 1.91288 1.91484 1.91299 1.91569 1.92367 1.88357 1.91400 1.91198 1.91560 1.92374 1.91288 1.88544 1.94465 1.90895 1.91334 1.92546 1.90610 1.86357 1.94193 1.91229 1.91107 1.90665 1.92558 1.86468 1.93928 1.92090 1.90678 1.92174 1.90617 1.86745 2.12479 2.08498 2.07307 2.04441 1.91857 1.85671 1.91540 1.86874 1.84850 2.15131 2.09700 2.03475 2.11500 2.15146 2.01659 1.97896 1.87057 1.85729 1.93188 1.92484 1.89686 2.17232 2.02882 2.08190 2.12234 2.12056 2.04029 -1.10278 1.11704 -3.13818 2.03964 -2.02372 0.00424 0.04234 -3.07083 -3.10014 0.06987 0.00875 -3.11660 -3.13199 0.02585 3.11412 -0.04318 -0.01743 3.10845 3.12004 -0.03854 -0.03182 3.09278 -3.07721 1.10137 -0.96392 0.99374 -1.11086 3.10703 -1.08557 3.09302 1.02772 3.06600 0.95256 -1.11487 -0.99717 -3.11061 1.10515 1.08239 -1.03105 -3.09848 -0.97226 -3.10566 1.13974 1.13182 -1.00157 -3.03937 -3.07908 1.07070 -0.96709 0.97682 -1.13340 3.11003 3.08315 0.97293 -1.06683 -1.12714 3.04582 1.00606 0.97818 3.11149 -1.12611 3.10202 -1.04785 0.99773 -1.13804 0.99527 3.04085 -0.97949 -3.11231 1.12517 1.13404 -0.99878 -3.04449 -3.10427 1.04609 -0.99962 3.02149 -1.06037 0.93345 -0.14786 2.05347 -2.23591 -3.02885 0.13013 1.05144 -2.07276 -0.94720 2.21178 -1.08320 3.06285 1.03582 1.18936 -0.94777 -2.97481 -3.08226 1.06380 -0.96324 -1.97526 1.18453 0.12749 -2.99589 2.22723 -0.89616 -3.12856 0.01135 -0.00568 3.13422 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00000 0.00006 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00014 0.00006 -0.00015 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00004 0.00002 0.00041 0.00050 0.00048 0.00090 0.00099 0.00098 -0.00072 -0.00068 -0.00125 -0.00121 0.00015 0.00025 0.00067 0.00076 0.00047 0.00038 -0.00008 -0.00017 -0.00092 -0.00091 -0.00036 -0.00035 0.00001 -0.00002 -0.00004 -0.00009 -0.00011 -0.00014 -0.00003 -0.00006 -0.00008 0.00019 0.00020 0.00018 0.00018 0.00019 0.00018 0.00014 0.00015 0.00013 -0.00002 0.00001 -0.00001 0.00009 0.00011 0.00010 0.00008 0.00011 0.00009 -0.00020 -0.00019 -0.00018 -0.00021 -0.00020 -0.00019 -0.00025 -0.00024 -0.00023 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00003 -0.00006 0.00008 0.00009 0.00010 0.00005 0.00006 0.00007 0.00002 0.00003 0.00005 0.00064 0.00055 0.00062 0.00059 0.00050 0.00058 0.00039 0.00039 0.00046 0.00046 0.00043 0.00042 -0.00028 -0.00040 -0.00033 -0.00033 -0.00046 -0.00039 -0.00033 -0.00046 -0.00039 -0.00075 -0.00075 -0.00058 -0.00057 -0.00063 -0.00063 0.00006 0.00017 0.00006 0.00017 0.00000 -0.00006 -0.00002 0.00014 -0.00005 0.00006 0.00002 -0.00003 -0.00001 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00007 -0.00006 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00006 -0.00005 0.00012 -0.00010 -0.00002 0.00000 0.00010 0.00004 -0.00003 0.00003 0.00007 -0.00006 -0.00006 0.00001 0.00002 0.00009 -0.00003 0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00005 0.00001 -0.00007 0.00009 -0.00012 0.00010 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00013 0.00007 -0.00018 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00051 0.00055 0.00050 0.00108 0.00112 0.00107 -0.00049 -0.00038 -0.00111 -0.00099 0.00044 0.00039 0.00103 0.00098 0.00039 0.00044 -0.00039 -0.00034 -0.00134 -0.00163 -0.00055 -0.00084 -0.00021 -0.00019 -0.00022 -0.00018 -0.00016 -0.00019 -0.00023 -0.00021 -0.00024 0.00035 0.00035 0.00037 0.00028 0.00028 0.00030 0.00038 0.00037 0.00039 -0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00005 0.00002 0.00003 0.00003 -0.00021 -0.00017 -0.00019 -0.00021 -0.00017 -0.00018 -0.00028 -0.00024 -0.00025 0.00012 0.00010 0.00009 0.00008 0.00005 0.00004 0.00007 0.00005 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00017 -0.00040 -0.00038 -0.00029 -0.00051 -0.00049 0.00117 0.00147 0.00136 0.00166 0.00137 0.00167 -0.00071 -0.00082 -0.00075 -0.00084 -0.00095 -0.00088 -0.00078 -0.00089 -0.00082 -0.00172 -0.00165 -0.00155 -0.00148 -0.00159 -0.00151 0.00013 0.00020 0.00005 0.00013 2.38415 2.37778 2.37732 2.85686 2.67048 2.68507 2.66399 2.64521 1.93812 2.92467 2.92614 2.08898 2.92809 2.08593 2.09208 2.92666 2.09268 2.08769 2.92593 2.09133 2.09718 2.92395 2.09684 2.09127 2.09181 2.09580 2.89433 2.87346 2.98113 2.09201 2.86229 2.08583 2.08977 2.56324 2.08101 2.07083 2.07303 2.09837 2.03213 2.15268 2.23522 2.00034 2.04760 1.96110 1.94663 1.81419 1.96093 1.88649 1.88599 1.91291 1.91491 1.91294 1.91563 1.92367 1.88358 1.91409 1.91195 1.91563 1.92371 1.91283 1.88542 1.94463 1.90891 1.91339 1.92548 1.90609 1.86356 1.94195 1.91227 1.91108 1.90662 1.92558 1.86470 1.93927 1.92091 1.90677 1.92172 1.90621 1.86744 2.12483 2.08499 2.07302 2.04442 1.91851 1.85680 1.91528 1.86884 1.84850 2.15135 2.09697 2.03476 2.11505 2.15143 2.01657 1.97909 1.87065 1.85712 1.93186 1.92484 1.89684 2.17233 2.02885 2.08186 2.12230 2.12057 2.04031 -1.10227 1.11759 -3.13768 2.04072 -2.02260 0.00531 0.04185 -3.07121 -3.10125 0.06888 0.00919 -3.11621 -3.13095 0.02683 3.11451 -0.04274 -0.01782 3.10811 3.11870 -0.04018 -0.03236 3.09194 -3.07742 1.10119 -0.96414 0.99356 -1.11102 3.10684 -1.08580 3.09281 1.02748 3.06636 0.95291 -1.11450 -0.99688 -3.11033 1.10545 1.08277 -1.03067 -3.09808 -0.97229 -3.10568 1.13972 1.13186 -1.00153 -3.03932 -3.07906 1.07073 -0.96705 0.97661 -1.13358 3.10984 3.08295 0.97276 -1.06701 -1.12742 3.04558 1.00581 0.97830 3.11158 -1.12603 3.10210 -1.04780 0.99777 -1.13797 0.99531 3.04088 -0.97949 -3.11230 1.12517 1.13401 -0.99881 -3.04452 -3.10430 1.04606 -0.99965 3.02132 -1.06076 0.93307 -0.14815 2.05296 -2.23640 -3.02768 0.13160 1.05281 -2.07110 -0.94583 2.21345 -1.08391 3.06204 1.03507 1.18851 -0.94872 -2.97569 -3.08304 1.06291 -0.96406 -1.97699 1.18288 0.12594 -2.99738 2.22565 -0.89767 -3.12843 0.01155 -0.00563 3.13435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.006312 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352064e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 16 16 16 17 17 18 18 12 14 15 6 12 14 14 15 33 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 13 15 16 30 17 31 32 18 34 35 36 1.2616 1.2583 1.258 1.5117 1.4132 1.4208 1.4097 1.3998 1.0256 1.5477 1.5485 1.1054 1.5495 1.1038 1.1071 1.5487 1.1074 1.1048 1.5483 1.1067 1.1098 1.5473 1.1096 1.1067 1.1069 1.1091 1.5316 1.5206 1.5775 1.1071 1.5147 1.1038 1.1058 1.3564 1.1012 1.0958 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 14 14 15 4 4 4 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 1 1 4 12 12 12 15 15 16 2 2 4 3 3 5 13 13 13 17 17 31 16 16 18 17 17 35 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 14 14 15 33 33 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 13 13 15 16 30 16 30 30 4 5 5 5 13 13 17 31 32 31 32 32 18 34 34 35 36 36 120.2274 116.434 123.3386 128.072 114.6138 117.3119 112.3682 111.5351 103.945 112.3475 108.0856 108.0609 109.6 109.7121 109.6064 109.7609 110.2181 107.9204 109.6642 109.5484 109.7556 110.2221 109.6 108.0278 111.4203 109.3745 109.6261 110.3206 109.2113 106.7749 111.2647 109.5659 109.4962 109.2432 110.3277 106.8384 111.1127 110.0597 109.2505 110.1075 109.2158 106.9968 121.7415 119.4604 118.7782 117.136 109.9262 106.3817 109.7442 107.0712 105.9113 123.2612 120.1495 116.5827 121.1804 123.2698 115.5422 113.386 107.176 106.415 110.6885 110.2853 108.682 124.4648 116.2431 119.2841 121.6008 121.4992 116.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 12 14 14 14 6 6 14 14 6 6 12 12 15 15 33 33 14 14 33 33 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 4 4 4 12 12 16 16 30 30 12 12 12 15 15 15 30 30 30 13 13 31 31 32 32 16 16 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 7 8 19 7 8 19 1 13 1 13 2 5 2 5 2 4 2 4 3 13 3 13 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 15 16 30 15 16 30 3 5 3 5 3 5 17 31 32 17 31 32 17 31 32 18 34 18 34 18 34 35 36 35 -63.1845 64.0019 -179.8047 116.863 -115.9506 0.2428 2.4259 -175.9457 -177.625 4.0034 0.5012 -178.5681 -179.4497 1.481 178.4262 -2.4738 -0.999 178.1011 178.7652 -2.2084 -1.8229 177.2034 -176.3112 63.104 -55.2288 56.9372 -63.6476 178.0196 -62.1985 177.2168 58.884 175.6689 54.5776 -63.8773 -57.1335 -178.2247 63.3203 62.0166 -59.0747 -177.5296 -55.7064 -177.9411 65.302 64.8487 -57.3859 -174.1428 -176.4186 61.3468 -55.4101 55.9677 -64.9393 178.1914 176.6516 55.7446 -61.1247 -64.5806 174.5124 57.6431 56.0456 178.2752 -64.5216 177.7329 -60.0375 57.1657 -65.205 57.0246 174.2278 -56.1204 -178.3223 64.4673 64.9758 -57.2261 -174.4365 -177.8618 59.9363 -57.2741 173.1188 -60.7545 53.4825 -8.4717 117.655 -128.108 -173.5402 7.4561 60.2433 -118.7604 -54.2708 126.7255 -62.063 175.4885 59.3481 68.145 -54.3034 -170.4439 -176.6005 60.9511 -55.1894 -113.1743 67.8687 7.3049 -171.6521 127.6109 -51.3461 -179.2531 0.65 -0.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,17,11,9,10,16,7,8,6,13,15,12,14,5,4,3,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:36O1O1O1NNCCCCCCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s16;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s16;s5;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650172 0.000000 4.634250 4.579349 0.000000 2.329962 2.334989 4.062407 0.000000 4.011169 2.285275 2.295782 2.365196 0.000000 2.785291 2.769246 5.495597 1.443009 3.676261 0.000000 3.007064 3.902001 6.321606 2.447478 4.688900 1.531047 0.000000 2.862068 3.779897 6.095593 2.443979 4.517235 1.530574 2.528280 0.000000 4.180696 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4.771590 5.573376 5.333919 6.210320 0.000000 2.396904 4.646660 6.426479 2.818955 5.040631 2.183203 1.103829 2.846709 2.185375 3.409579 2.841633 2.888384 4.321595 4.074681 5.245791 5.291448 5.693002 6.961061 3.080185 0.000000 3.553565 3.722527 6.231779 2.757101 4.531091 2.184271 1.107091 3.523362 2.193678 3.990143 3.519046 3.415964 4.657588 3.480975 5.091022 5.950406 6.322817 7.443254 2.485482 1.787769 0.000000 3.606092 3.679234 6.245191 2.735965 4.523695 2.184396 3.523053 1.107403 3.988592 2.193301 3.516279 3.399037 4.542308 3.447483 5.069905 4.781128 4.055578 4.890077 2.486291 3.851391 4.349383 0.000000 2.449703 4.629480 6.441678 2.811647 5.042938 2.185098 2.845263 1.104760 3.402264 2.183336 2.833179 2.882480 4.252466 4.062505 5.240239 4.510676 4.242331 5.400205 3.081791 2.674941 3.851698 1.789993 0.000000 4.863723 5.711248 8.587291 4.711283 6.861312 3.491633 2.182519 3.995187 1.106687 3.514887 2.193688 5.241812 6.694393 5.653969 7.391277 7.709975 7.921686 9.110955 3.772874 2.498657 2.532884 5.036297 4.226626 0.000000 5.132020 4.533967 8.192546 4.186946 6.161043 2.811666 2.188070 3.409028 1.109777 2.831642 2.181702 5.143116 6.567425 4.812627 6.979026 7.594924 7.544067 8.572695 2.581803 3.098593 2.500248 4.221788 4.085633 1.779128 0.000000 5.154316 4.506644 8.195704 4.175431 6.153666 2.808595 3.407674 2.186502 2.829867 1.109606 2.181072 5.134740 6.516089 4.793436 6.966593 7.071111 6.520626 7.363750 2.576849 4.087958 4.217797 2.500837 3.096919 3.839944 2.656462 0.000000 4.909217 5.681161 8.599662 4.701349 6.857344 3.493516 3.999695 2.183410 3.515169 1.106658 2.192837 5.235613 6.619073 5.633646 7.379375 6.851445 6.263139 7.176257 3.772163 4.236910 5.039101 2.532798 2.499458 4.359969 3.840782 1.779699 0.000000 5.614474 6.322130 9.593936 5.438800 7.734094 3.964749 3.518490 3.515767 2.190540 2.190233 1.106944 6.055146 7.581973 6.400969 8.336959 8.217876 8.001823 9.074640 4.136245 3.848583 4.359023 4.357882 3.841045 2.535213 2.500407 2.501882 2.534428 0.000000 4.157613 6.118729 8.587478 4.617358 7.023297 3.376632 2.833269 2.827999 2.181676 2.180311 1.109058 4.856482 6.364832 5.843768 7.354420 6.897430 6.855998 8.048740 4.011152 2.667376 3.848566 3.843216 2.655773 2.505450 3.093969 3.093150 2.504739 1.781312 0.000000 2.649400 4.974796 2.712226 3.264625 3.211235 4.567603 4.889148 5.253811 6.413627 6.694250 6.934074 2.127898 1.107074 3.734789 2.127483 2.161414 3.490399 4.502226 5.305319 4.466607 4.837739 5.442340 4.882254 6.875391 6.987629 7.252856 7.319563 8.035655 6.715973 0.000000 3.990579 5.904601 2.712884 4.498019 3.929419 5.836025 6.619377 6.038690 8.042209 7.575438 8.209210 3.477910 2.176061 4.724173 2.691047 1.103773 2.166542 2.677116 6.500910 6.253563 6.803809 5.814977 5.613668 8.690836 8.578130 8.120314 7.944024 9.301245 7.976720 2.454785 0.000000 2.695459 5.951143 4.007153 3.997773 4.452220 5.034137 5.651106 4.989205 6.962176 6.441852 6.947417 2.731112 2.167345 4.746608 3.456235 1.105843 2.163010 3.293678 5.911402 5.091218 6.047877 4.962579 4.315849 7.549890 7.660583 7.168066 6.716875 8.024359 6.548670 2.404334 1.795316 0.000000 5.113909 2.473840 2.527306 3.311564 1.025612 4.550526 5.521703 5.529136 6.802539 6.806994 7.502220 3.853655 3.404577 2.059988 2.080573 4.378354 4.410557 4.638827 4.393988 5.934740 5.221546 5.232271 5.946745 7.581468 6.736652 6.737103 7.588745 8.451970 7.880685 4.071580 4.587594 5.346128 0.000000 3.246194 4.768740 4.518327 3.335784 3.975651 4.100991 5.287389 3.629511 6.347172 5.061655 6.067952 2.891279 2.983244 3.874340 3.689677 2.232063 1.101225 2.124586 4.716485 5.129090 5.883095 3.096153 3.310499 7.220144 6.814272 5.579735 5.205767 7.059930 5.959110 3.932095 3.127251 2.541643 4.754247 0.000000 5.605590 5.752475 4.846208 5.185388 4.772408 6.083172 7.450012 5.678641 8.486029 6.994716 8.216950 4.982286 4.527165 5.100309 4.528208 3.540273 2.144417 1.095842 6.385624 7.455238 7.919528 4.833170 5.607258 9.441136 8.761863 7.259084 7.051489 9.135325 8.250933 5.484475 3.768735 4.203837 5.128064 2.469452 0.000000 5.580457 6.075725 3.620241 5.372262 4.421412 6.596178 7.784556 6.532972 9.048740 8.005568 9.021209 4.870445 3.878078 5.203265 3.723282 2.804357 2.144349 1.097006 6.992822 7.673079 8.068921 5.895687 6.348219 9.899463 9.392640 8.345405 8.224242 10.036312 8.972302 4.610451 2.484750 3.632697 4.738967 3.112308 1.868709 0.000000 0.7441591 0.2652416 0.2427954 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= 211 211 211 211 211 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 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= 9523 LenP2D= 31195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.56D-03 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.760706043554 -839.348137414616 0.412568628938 -840.110540551305 -0.762403136689 -840.286897525930 -0.176356974625 -840.298630855749 -0.011733329819 -840.301276613485 -0.002645757736 -840.301459250446 -0.000182636961 -840.301495046437 -0.000035795991 -840.301499760148 -0.000004713711 -840.301816974254 -0.000317214106 -840.301817482455 -0.000000508201 -840.301817526861 -0.000000044406 -840.301817860002 -0.000000333141 -840.301817911851 -0.000000051849 -840.301817914041 -0.000000002191 -840.301817914383 -0.000000000342 -840.301817914445 -0.000000000062 -840.301817914447 -0.000000000002 -840.301817914 18 8.374312354105e+02 -4.759718376824e+03 1.682353369394e+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. 5.75540074e-01 7.96753632e-02 -4.21352306e-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 8 7 7 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 0.013306048 0.031235150 -0.004182103 0.020473824 -0.024111526 0.008916698 -0.035959042 -0.009216515 0.004907725 -0.006962173 -0.005348580 0.000581280 -0.006193935 -0.007905373 0.003685504 0.028374173 0.016652769 0.000992050 0.002366787 -0.000611006 -0.012062262 0.004228408 0.005129385 0.016238394 0.003139163 -0.001849782 -0.000229200 0.003878066 -0.003462553 0.002530956 0.003956327 0.002570622 0.000298945 -0.022303890 -0.029586490 -0.001388704 -0.002704661 0.008940270 -0.003115416 -0.014662068 0.017117085 -0.007446893 0.020907347 0.008570094 -0.009953861 -0.004156728 0.006758802 -0.003489891 0.001591406 0.003214058 -0.000505761 -0.009591226 0.002839618 0.006310132 -0.003984701 -0.006876345 0.001317187 -0.005174172 0.005721211 0.001610990 -0.001728750 -0.006421839 -0.004071140 -0.003128603 -0.004535691 0.005762185 -0.005754665 0.002407093 -0.007129941 0.002498710 0.001158744 -0.006525073 0.004568110 -0.006761106 0.001831983 0.005204031 -0.006688160 0.002659262 0.000363680 0.003894631 0.005743940 0.007249670 0.001846176 0.000719887 -0.002770996 0.007009472 -0.002051117 0.001554233 -0.003948496 -0.008226888 -0.003892454 -0.003186348 0.000796432 0.006779201 0.001489691 -0.004194211 -0.000613206 -0.007542528 0.003482804 0.009606925 0.001455162 0.001119899 -0.003237953 0.002581084 0.007459200 -0.007226886 -0.002538779 -0.002392990 0.035959042 0.009385990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.321134662683 -840.321195582916 -0.000060920233 -840.321194510750 0.000001072166 -840.321344587416 -0.000150076666 -840.321344420671 0.000000166745 -840.321344776072 -0.000000355401 -840.321345269512 -0.000000493440 -840.321345286964 -0.000000017452 -840.321345288975 -0.000000002011 -840.321345289128 -0.000000000153 -840.321345289121 0.000000000007 -840.321345289159 -0.000000000038 -840.321345289 12 8.362557756046e+02 -4.725289812387e+03 1.665834962627e+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. (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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 O 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 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 1.13252 0.85914 0.97330 0.86951 1.25996 1.05225 1.06473 0.37939 0.27618 0.35645 1.13253 0.85916 0.97621 0.85625 1.22557 1.11655 1.03472 0.38394 0.32398 0.32835 1.13254 0.85914 0.97695 0.85843 1.04165 1.24262 1.08708 0.22964 0.40967 0.37646 1.15927 0.83088 0.82265 0.76705 0.99066 0.99794 1.07731 0.17435 0.12516 0.31207 1.15918 0.83104 0.83296 0.71890 0.98347 1.03806 1.10329 0.09466 0.26339 0.35192 1.17439 0.81406 0.73262 0.58831 0.71805 0.94970 0.91133 -0.05290 0.07824 0.05765 1.17427 0.81422 0.72155 0.64363 0.85672 0.93765 0.87342 0.05661 0.21923 0.13407 1.17427 0.81421 0.72170 0.64242 0.88149 0.88467 0.90042 0.10589 0.14263 0.16231 1.17430 0.81424 0.72236 0.63182 0.86467 0.88461 0.90388 0.11082 0.13340 0.15792 1.17430 0.81424 0.72226 0.63290 0.84824 0.92137 0.88411 0.06331 0.20146 0.13687 1.17430 0.81429 0.72297 0.62784 0.90214 0.88212 0.86970 0.15416 0.14517 0.10066 1.17454 0.81395 0.78893 0.29164 0.90370 0.81343 0.75944 0.02328 0.07414 0.12997 1.17426 0.81396 0.72305 0.66360 0.85564 0.86522 0.93739 0.03045 0.06191 0.20407 1.17447 0.81437 0.79643 0.13414 0.84669 0.84471 0.80686 0.10935 0.14023 0.12151 1.17456 0.81401 0.79392 0.25710 0.84781 0.87044 0.75593 0.04116 0.14958 0.14087 1.17430 0.81417 0.72759 0.68158 0.91793 0.86625 0.87868 0.19797 0.15200 0.08835 1.17448 0.81415 0.75965 0.45285 0.92675 0.75803 0.88973 0.05562 0.22952 -0.02986 1.17447 0.81426 0.75696 0.59609 0.91898 0.74630 0.93714 0.16429 0.26806 0.19352 0.50979 0.24722 0.51057 0.24104 0.51403 0.28434 0.51409 0.28447 0.51115 0.24656 0.51435 0.28179 0.51328 0.28924 0.51323 0.28858 0.51443 0.28200 0.51490 0.28354 0.51288 0.28758 0.50298 0.20760 0.50952 0.24001 0.50750 0.24405 0.48016 0.15551 0.51480 0.25785 0.51259 0.26660 0.51140 0.26154 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 O N N 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 -0.223428 -0.237276 -0.214176 -0.257341 -0.376871 0.028551 -0.431368 -0.430008 -0.398026 -0.399053 -0.393349 0.226972 -0.329550 0.211243 0.154627 -0.498795 -0.030912 -0.570085 0.242994 0.248383 0.201638 0.201447 0.242288 0.203863 0.197479 0.198188 0.203566 0.201560 0.199534 0.289419 0.250475 0.248448 0.364335 0.227351 0.220818 0.227058 0.00000 4.96861351e-01 3.63736716e-01 2.01682166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2629 0.9245 0.5126 1.6469 -109.7142 -114.0858 -107.3525 -2.1566 -3.3969 4.4504 0.6700 -3.7016 3.0317 -2.1566 -3.3969 4.4504 47.7675 -24.9983 33.2685 -9.3389 17.4241 31.3862 -9.7335 -2.6608 8.0878 16.5863 -4641.7803 -1218.7505 -779.6437 -218.3061 -160.3125 -34.5564 -41.5456 -69.8310 -35.9388 -980.4128 -876.1480 -355.5552 -72.6942 -26.3895 -54.8524 0 -840.3213453 3.807E-9 1.855E-5 0.4981207,-2.7520796,2.2539589,-1.6033702,-2.5254983,3.3087466 C01 [X(C13H18N2O3)] 0.4968614 0.3637367 0.2016822 @ -0.000003704 0.000010234 0.000040041 -0.000018373 0.000017840 -0.000030670 0.000038209 -0.000006323 -0.000035073 -0.000007594 -0.000005127 -0.000042709 0.000009775 -0.000001489 0.000007418 0.000026998 0.000020963 -0.000024490 -0.000016341 0.000020044 0.000006163 -0.000007597 -0.000023976 0.000021451 -0.000001984 0.000017238 -0.000002744 0.000000469 0.000000404 -0.000002039 -0.000012562 0.000003497 0.000018638 0.000011238 0.000023548 -0.000014403 -0.000008145 0.000007233 -0.000063467 -0.000006053 -0.000042424 -0.000026730 -0.000011840 0.000022189 -0.000001012 -0.000000823 -0.000027009 0.000074650 -0.000024025 0.000000461 0.000008881 -0.000003104 -0.000011732 -0.000007903 0.000011957 -0.000011712 -0.000012906 0.000009039 0.000018313 0.000000589 0.000001079 0.000026158 0.000000459 0.000002435 -0.000020395 0.000001268 0.000000104 0.000001339 0.000016983 -0.000000324 0.000027714 0.000001589 0.000006496 0.000015359 -0.000010621 -0.000007652 -0.000007203 0.000000758 0.000000611 -0.000012620 0.000016098 -0.000004838 0.000007067 0.000012103 0.000001283 0.000009572 0.000018963 0.000002074 0.000010319 0.000011466 0.000000426 -0.000000453 0.000009318 0.000006995 0.000008199 0.000007064 0.000017537 -0.000004341 -0.000022899 -0.000012535 -0.000027671 0.000010364 -0.000000586 -0.000035526 0.000004180 0.000001357 -0.000029690 0.000009223 232.15069999999992 AuxInfo=1/0/N:18,17,11,9,10,16,7,8,6,13,15,12,14,5,4,3,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:36O1O1O1NNCCCCCCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s16;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s16;s5;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000013460 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,11,9,10,16,7,8,6,13,15,12,14,5,4,3,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:36O1O1O1NNCCCCCCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s16;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s16;s5;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5867.inp" -scrdir="/scratch/" chk=000013460-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 000013460 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 16 14 14 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 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 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 0 2 2 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| 0.000351 0.000072 0.097389 0.028807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.8777194860 216 504 216 67 67 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,11,9,10,16,7,8,6,13,15,12,14,5,4,3,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:36O1O1O1NNCCCCCCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s16;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s16;s5;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694741 0.000000 4.836929 4.627360 0.000000 2.337687 2.358654 4.169754 0.000000 4.090340 2.313541 2.316368 2.408059 0.000000 2.847973 2.800231 5.677809 1.511709 3.775903 0.000000 3.049186 3.884462 6.446278 2.541950 4.733836 1.547727 0.000000 3.087547 3.860600 6.455996 2.530112 4.731291 1.548455 2.572089 0.000000 4.346905 4.817638 7.937393 3.891294 6.091093 2.530870 1.549483 2.992746 0.000000 4.375525 4.796789 7.944538 3.883588 6.088026 2.531848 2.995939 1.548730 2.552931 0.000000 4.517998 5.503198 8.526976 4.394248 6.735504 2.962085 2.559421 2.555566 1.548348 1.547303 0.000000 1.261637 3.650165 3.778557 1.413187 2.829657 2.536407 3.141798 3.133123 4.586458 4.581318 4.952512 0.000000 2.416271 4.193336 2.448200 2.535158 2.471275 3.934944 4.583873 4.517210 6.073331 6.023849 6.480536 1.531627 0.000000 3.643110 1.258299 3.647920 1.420849 1.409716 2.493277 3.575395 3.557460 4.808380 4.794054 5.442741 2.494586 2.936863 0.000000 3.753317 3.637834 1.258034 2.914055 1.399803 4.423910 5.230956 5.220841 6.707441 6.699063 7.271727 2.604344 1.520595 2.525955 0.000000 3.008180 5.247143 3.047664 3.605451 3.558692 4.846657 5.658454 4.961981 7.033080 6.490786 7.130518 2.545844 1.577511 4.053452 2.534058 0.000000 3.605009 4.995455 3.715756 3.687539 3.700243 4.750580 5.881555 4.549502 7.090095 6.040068 6.973611 3.069911 2.584507 3.995716 3.122318 1.514690 0.000000 4.945154 5.533328 3.946024 4.715485 4.188972 5.796734 7.048508 5.575173 8.223012 7.011118 8.085582 4.297204 3.616715 4.690768 3.685367 2.541558 1.356423 0.000000 3.900024 2.192399 5.980772 2.076708 3.825484 1.105445 2.163270 2.163583 2.759614 2.759070 3.318706 3.385245 4.609312 2.418866 4.771590 5.573377 5.333919 6.210320 0.000000 2.396904 4.646660 6.426479 2.818954 5.040631 2.183204 1.103829 2.846710 2.185376 3.409579 2.841633 2.888384 4.321595 4.074681 5.245790 5.291448 5.693001 6.961061 3.080185 0.000000 3.553565 3.722527 6.231779 2.757100 4.531091 2.184272 1.107091 3.523362 2.193678 3.990143 3.519046 3.415964 4.657587 3.480975 5.091022 5.950406 6.322816 7.443254 2.485481 1.787769 0.000000 3.606092 3.679235 6.245192 2.735965 4.523695 2.184396 3.523053 1.107403 3.988593 2.193301 3.516278 3.399038 4.542308 3.447484 5.069905 4.781129 4.055578 4.890078 2.486291 3.851391 4.349384 0.000000 2.449703 4.629481 6.441678 2.811647 5.042938 2.185098 2.845263 1.104760 3.402265 2.183336 2.833179 2.882480 4.252465 4.062505 5.240239 4.510676 4.242331 5.400205 3.081791 2.674942 3.851698 1.789993 0.000000 4.863723 5.711248 8.587291 4.711283 6.861311 3.491633 2.182519 3.995188 1.106687 3.514887 2.193688 5.241812 6.694392 5.653969 7.391277 7.709975 7.921685 9.110954 3.772873 2.498657 2.532883 5.036297 4.226626 0.000000 5.132020 4.533967 8.192546 4.186946 6.161043 2.811666 2.188070 3.409028 1.109777 2.831641 2.181702 5.143116 6.567425 4.812627 6.979025 7.594925 7.544067 8.572695 2.581803 3.098594 2.500248 4.221788 4.085633 1.779128 0.000000 5.154316 4.506645 8.195704 4.175431 6.153666 2.808595 3.407675 2.186503 2.829868 1.109606 2.181072 5.134740 6.516089 4.793436 6.966593 7.071112 6.520625 7.363750 2.576850 4.087959 4.217798 2.500837 3.096919 3.839945 2.656462 0.000000 4.909217 5.681161 8.599662 4.701349 6.857344 3.493517 3.999696 2.183410 3.515170 1.106659 2.192837 5.235614 6.619073 5.633647 7.379374 6.851445 6.263139 7.176258 3.772164 4.236910 5.039101 2.532798 2.499458 4.359970 3.840782 1.779699 0.000000 5.614475 6.322130 9.593936 5.438800 7.734094 3.964749 3.518490 3.515768 2.190540 2.190233 1.106945 6.055146 7.581973 6.400969 8.336959 8.217877 8.001823 9.074641 4.136245 3.848584 4.359024 4.357882 3.841045 2.535213 2.500407 2.501882 2.534428 0.000000 4.157613 6.118730 8.587478 4.617358 7.023297 3.376632 2.833269 2.828000 2.181677 2.180311 1.109058 4.856482 6.364831 5.843769 7.354420 6.897431 6.855997 8.048740 4.011152 2.667376 3.848567 3.843216 2.655773 2.505451 3.093969 3.093151 2.504739 1.781313 0.000000 2.649400 4.974796 2.712226 3.264625 3.211236 4.567603 4.889148 5.253811 6.413627 6.694249 6.934074 2.127898 1.107075 3.734789 2.127483 2.161415 3.490400 4.502226 5.305319 4.466607 4.837739 5.442340 4.882254 6.875390 6.987629 7.252856 7.319563 8.035655 6.715973 0.000000 3.990578 5.904601 2.712883 4.498019 3.929420 5.836024 6.619377 6.038689 8.042209 7.575438 8.209209 3.477910 2.176061 4.724173 2.691047 1.103772 2.166542 2.677116 6.500910 6.253562 6.803808 5.814977 5.613667 8.690835 8.578129 8.120314 7.944024 9.301245 7.976720 2.454785 0.000000 2.695459 5.951143 4.007153 3.997773 4.452220 5.034137 5.651106 4.989205 6.962176 6.441852 6.947416 2.731112 2.167345 4.746608 3.456235 1.105843 2.163010 3.293677 5.911403 5.091218 6.047877 4.962579 4.315849 7.549890 7.660583 7.168066 6.716875 8.024360 6.548671 2.404335 1.795315 0.000000 5.113909 2.473840 2.527306 3.311564 1.025612 4.550526 5.521704 5.529136 6.802540 6.806994 7.502220 3.853655 3.404577 2.059988 2.080572 4.378353 4.410556 4.638826 4.393988 5.934740 5.221547 5.232271 5.946745 7.581467 6.736652 6.737104 7.588745 8.451970 7.880685 4.071580 4.587593 5.346127 0.000000 3.246194 4.768741 4.518327 3.335785 3.975652 4.100992 5.287389 3.629511 6.347172 5.061655 6.067952 2.891280 2.983244 3.874341 3.689677 2.232064 1.101225 2.124586 4.716486 5.129090 5.883095 3.096153 3.310499 7.220144 6.814272 5.579735 5.205767 7.059931 5.959110 3.932096 3.127252 2.541643 4.754247 0.000000 5.605590 5.752476 4.846207 5.185389 4.772408 6.083172 7.450012 5.678641 8.486029 6.994716 8.216950 4.982286 4.527165 5.100309 4.528208 3.540273 2.144417 1.095842 6.385624 7.455238 7.919528 4.833171 5.607258 9.441136 8.761863 7.259084 7.051489 9.135325 8.250933 5.484476 3.768735 4.203836 5.128064 2.469452 0.000000 5.580457 6.075726 3.620241 5.372263 4.421412 6.596178 7.784556 6.532972 9.048740 8.005568 9.021209 4.870445 3.878079 5.203266 3.723282 2.804357 2.144349 1.097006 6.992822 7.673079 8.068921 5.895688 6.348219 9.899463 9.392640 8.345405 8.224243 10.036312 8.972302 4.610452 2.484750 3.632696 4.738967 3.112308 1.868709 0.000000 C13H18N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,11,9,10,16,7,8,6,13,15,12,14,5,4,3,1,2/E:(4,5)(7,8)/CRV:1.3,2.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:36O1O1O1NNCCCCCCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s16;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;s16;s5;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7441591 0.2652416 0.2427954 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= 9523 LenP2D= 31195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.56D-03 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.795576289629 -839.237885565502 0.557690724127 -839.976884616491 -0.738999050989 -840.314013150500 -0.337128534009 -840.319026967139 -0.005013816638 -840.320823621428 -0.001796654289 -840.320996947996 -0.000173326568 -840.321043080980 -0.000046132984 -840.321057233304 -0.000014152324 -840.321333308410 -0.000276075106 -840.321332993507 0.000000314903 -840.321333758965 -0.000000765458 -840.321333771231 -0.000000012265 -840.321333847002 -0.000000075771 -840.321333849116 -0.000000002115 -840.321333849432 -0.000000000316 -840.321333849464 -0.000000000032 -840.321333849476 -0.000000000012 -840.321333849 18 8.362558376721e+02 -4.725289941439e+03 1.665835050432e+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=279754416. 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= 9.98D-15 1.00D-09 XBig12= 2.49D+02 7.65D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.38D+02 2.59D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 3.85D-01 5.36D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.97D-04 1.59D-03. 65 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 4.46D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 3.14D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 8.89D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.496 0.717 135.867 0.634 7.853 138.836 316.470 3.487 247.414 -5.546 56.775 273.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648S 2017-04-20T21:45:58.000+02:00 -18.77532 -18.77217 -18.76993 -14.07725 -14.07234 -10.06935 -10.04077 -10.03794 -9.95369 -9.94928 -9.92643 -9.91948 -9.90581 -9.89804 -9.89661 -9.89597 -9.89588 -9.89286 -1.01219 -0.98351 -0.98154 -0.89664 -0.86798 -0.76720 -0.75460 -0.70589 -0.68087 -0.67485 -0.63790 -0.61593 -0.60809 -0.56652 -0.55445 -0.53498 -0.51984 -0.49955 -0.49295 -0.46072 -0.45181 -0.43288 -0.41759 -0.41524 -0.40671 -0.40033 -0.39562 -0.39172 -0.38546 -0.38373 -0.37644 -0.36666 -0.35704 -0.34374 -0.34282 -0.33811 -0.32643 -0.31308 -0.31039 -0.30306 -0.28615 -0.27619 -0.27540 -0.26679 -0.25954 -0.24802 -0.24691 -0.24029 -0.22293 -0.09711 -0.06122 -0.04022 -0.00897 0.04799 0.06827 0.07529 0.09374 0.09758 0.09825 0.10515 0.10894 0.11395 0.12029 0.12312 0.12819 0.13411 0.13836 0.14532 0.14799 0.15318 0.16311 0.16750 0.17290 0.17802 0.18222 0.18428 0.19083 0.19641 0.19817 0.20195 0.20845 0.21328 0.21875 0.22307 0.22724 0.23147 0.24543 0.26189 0.26730 0.27646 0.28867 0.29671 0.29736 0.29930 0.30581 0.31011 0.32832 0.33681 0.34035 0.34559 0.35246 0.35871 0.36243 0.37729 0.37838 0.38837 0.39363 0.40722 0.41444 0.42461 0.43392 0.43615 0.44958 0.45415 0.46624 0.47259 0.47672 0.48468 0.48958 0.50112 0.50265 0.51346 0.53653 0.55032 0.55576 0.57796 0.60008 0.61957 0.63481 0.64522 0.66665 0.68205 0.70062 0.71142 0.72052 0.73305 0.77101 0.77762 0.79302 0.81179 0.83293 0.84397 0.85951 0.86127 0.87680 0.88668 0.90150 0.93147 0.93980 0.94973 0.96405 0.97259 1.00600 1.01019 1.01616 1.02579 1.05725 1.08959 1.10840 1.11604 1.12250 1.12562 1.16485 1.16981 1.17356 1.19455 1.20281 1.20795 1.27046 1.27323 1.29298 1.35159 1.38739 1.40144 1.40830 1.44428 1.56008 1.65681 1.69580 1.73840 22.31287 22.36864 22.45073 22.47784 22.48962 22.58875 22.59589 22.61428 22.64305 22.66243 22.66897 22.67639 22.68759 31.44458 31.50738 41.51307 41.53242 41.56170 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 O N N 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 -0.223509 -0.237246 -0.214175 -0.257506 -0.376947 0.028646 -0.431271 -0.430098 -0.398183 -0.399016 -0.393261 0.227312 -0.329748 0.211172 0.154774 -0.498627 -0.030838 -0.570148 0.242937 0.248355 0.201635 0.201469 0.242249 0.203875 0.197525 0.198186 0.203567 0.201551 0.199517 0.289421 0.250456 0.248405 0.364349 0.227298 0.220810 0.227064 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 O N N C C C C C C C C C C C C C -0.223509 -0.237246 -0.214175 -0.257506 -0.012598 0.271583 0.018719 0.013621 0.003217 0.002737 0.007806 0.227312 -0.040327 0.211172 0.154774 0.000234 0.196460 -0.122274 0.00000 -5.30519625e-01 -3.54078320e-01 1.14674914e-01 1.95496216e+02 7.16510293e-01 1.35866597e+02 6.33669564e-01 7.85340983e+00 1.38836064e+02 -7.1262 -3.6411 0.0004 0.0005 0.0008 13.7436 23.5394 38.4748 60.3816 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 21.1578 38.1146 60.2178 67.3593 76.1870 79.2382 153.8690 162.9159 170.4481 204.4163 221.6135 225.8790 252.0273 331.1593 337.7076 367.1073 393.9374 409.0020 426.0035 443.1965 449.9534 469.4387 482.9463 528.3926 591.9585 625.5568 628.6006 670.6308 708.7233 731.4684 775.2210 793.2567 798.4878 813.4170 835.1125 853.0956 887.6682 893.6665 904.9499 923.9363 958.9708 962.8703 978.8955 1002.9927 1007.7107 1044.4950 1051.8456 1063.5262 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