Gaussian 09 GINC-KIMIK2103 CBGUSER 000027007 EM64L-G09RevD.01 30-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 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,16,15,7,12,9,11,6,17,14,10,8,5,13,18,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,19.1/rA:38OO1NN2CCCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s8s9;s8;s10;s3;s3s4;s11;s12s15;s4s13;s1s2s13;s1;s19;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25542.inp" -scrdir="/scratch/" chk=000027007.chk nprocshared=8 mem=21GB #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 000027007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 19 19 19 20 20 20 18 19 18 5 13 14 14 17 6 8 21 7 22 23 9 24 25 10 11 10 26 27 12 15 28 16 29 17 18 30 16 31 32 33 20 34 35 36 37 38 1.3785 1.4315 1.2537 1.4788 1.361 1.3619 1.3145 1.3723 1.5396 1.5177 1.095 1.5239 1.0964 1.0986 1.5257 1.0968 1.0958 1.4081 1.4063 1.5077 1.0968 1.0973 1.4039 1.3941 1.0875 1.3942 1.0875 1.375 1.4272 1.0816 1.3909 1.0859 1.0861 1.0809 1.5139 1.0953 1.0954 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 18 5 5 13 14 3 3 3 6 6 8 5 5 5 7 7 22 6 6 6 9 9 24 5 5 10 7 7 7 10 10 26 8 8 9 8 8 15 10 10 16 3 3 17 3 3 4 11 11 16 12 12 15 4 4 13 1 1 2 1 1 1 20 20 34 19 19 19 36 36 37 1 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 13 14 14 17 6 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 11 11 10 26 27 26 27 27 9 12 12 15 28 28 16 29 29 17 18 18 4 30 30 16 31 31 15 32 32 13 33 33 2 13 13 20 34 35 34 35 35 36 37 38 37 38 38 117.9211 126.5903 125.3457 108.064 104.7593 111.669 112.3361 105.9955 114.0036 107.6104 104.5197 112.4348 111.2296 108.63 109.7999 108.0934 106.415 110.7766 109.6089 110.0942 109.8221 109.616 106.8418 121.4688 119.3845 119.1462 113.6784 108.5365 109.2176 109.8778 107.9118 107.4375 121.8064 119.4059 118.7139 120.8165 120.2538 118.9298 120.7589 120.1902 119.0504 104.5272 126.2505 129.2224 111.4823 123.7631 124.7485 119.9246 120.0062 120.0688 119.944 119.9967 120.0582 111.1672 120.7368 128.096 121.9031 112.6299 125.467 109.0104 109.3147 109.3118 109.9031 109.9024 109.3818 110.9618 110.5988 110.598 108.8496 108.8546 106.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 13 13 13 14 14 14 5 5 14 14 5 5 13 13 17 17 14 14 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 11 11 5 5 10 10 7 7 26 26 27 27 8 8 9 9 8 8 28 28 10 10 29 29 3 3 18 18 3 3 17 17 11 11 31 31 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 19 19 19 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20 20 20 2 13 20 34 35 6 8 21 6 8 21 17 18 17 18 4 30 4 30 3 30 13 33 7 22 23 7 22 23 7 22 23 10 11 10 11 10 11 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 9 12 9 12 15 28 15 28 8 12 8 12 8 12 16 29 16 29 16 31 16 31 15 32 15 32 4 33 4 33 1 2 1 2 12 32 12 32 36 37 38 36 37 38 36 37 38 -0.0026 -179.9491 179.9942 -59.8539 59.8448 84.5048 -145.9653 -32.403 -95.4791 34.0508 147.6131 -179.9938 0.058 -0.0076 -179.9559 179.9687 0.8264 -0.0177 -179.16 0.0348 179.167 -0.0401 179.9837 87.8832 -35.7274 -152.5283 -40.7681 -164.3787 78.8204 -156.1906 80.1988 -36.6021 -115.2011 64.5651 13.1112 -167.1226 130.333 -49.9008 58.4953 -62.8489 179.9037 -177.1011 61.5547 -55.6928 -61.4048 177.2509 60.0035 -47.5571 -170.1471 73.0069 73.6613 -48.9287 -165.7747 -169.2468 68.1633 -48.6828 -3.0587 -179.8935 177.1746 0.3397 -179.5834 0.3939 0.1883 -179.8344 20.5928 -162.5511 142.4413 -40.7026 -100.7031 76.153 -0.7205 179.027 -177.6536 2.0939 -0.346 179.8715 179.6764 -0.1061 0.5679 -179.8096 -179.1824 0.4401 0.0297 -179.9963 179.9758 -0.0502 179.8822 -0.062 -0.0531 -179.9973 -0.0317 -179.6539 179.7507 0.1285 179.9977 -59.0984 59.0878 60.2092 -178.8868 -60.7006 -60.2179 60.6861 178.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10808 LenP2D= 34955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00571 0.00584 0.00627 0.01034 0.01187 0.01268 0.01364 0.01490 0.01568 0.01965 0.01993 0.02081 0.02092 0.02103 0.02180 0.02182 0.02191 0.02285 0.02328 0.02440 0.02942 0.03018 0.04077 0.04243 0.04575 0.04932 0.05212 0.05371 0.05488 0.05693 0.05794 0.05815 0.06098 0.06177 0.06451 0.07504 0.07956 0.08086 0.09528 0.09986 0.11157 0.12046 0.13555 0.15146 0.15867 0.15996 0.15999 0.16000 0.16000 0.16003 0.16004 0.16018 0.16039 0.17348 0.19375 0.21712 0.21999 0.22577 0.23223 0.23597 0.23895 0.24600 0.24865 0.24932 0.25016 0.25234 0.27529 0.28494 0.28807 0.29209 0.30371 0.30989 0.31382 0.33767 0.33916 0.34028 0.34039 0.34077 0.34155 0.34200 0.34205 0.34237 0.34244 0.34402 0.34452 0.35048 0.35104 0.35197 0.35281 0.35376 0.35807 0.35952 0.36217 0.40102 0.41411 0.41518 0.44357 0.44670 0.45867 0.46770 0.46897 0.48738 0.49175 0.52392 0.53455 0.61559 0.81986 RFO step: Lambda=-2.23656588D-07. 1 2 3 0.00173072 0.00000145 0.00000000 0.00000114 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.64351 2.82375 2.38989 2.84349 2.67322 2.61393 2.56903 2.62541 2.92610 2.89019 2.08482 2.91185 2.08526 2.09329 2.91684 2.09333 2.08897 2.68854 2.68090 2.88576 2.09165 2.09842 2.68279 2.66207 2.07334 2.66384 2.07372 2.66449 2.76080 2.05259 2.67536 2.06973 2.07067 2.05387 2.88211 2.08841 2.08843 2.08869 2.08501 2.08509 2.01872 2.21168 2.21183 1.85692 1.83173 1.92503 1.92228 1.83944 1.96397 1.88791 1.92082 1.94308 1.90658 1.88212 1.95074 1.91397 1.86446 1.91986 1.91321 1.92340 1.92554 1.91793 1.86321 2.12263 2.07255 2.08799 1.97694 1.93002 1.89814 1.91327 1.88993 1.85074 2.12794 2.07059 2.08427 2.11555 2.07669 2.09095 2.12006 2.07519 2.08793 1.83988 2.17403 2.26881 1.96272 2.14000 2.18016 2.08300 2.09874 2.10144 2.08916 2.09606 2.09796 1.93351 2.13224 2.21742 2.14107 1.93029 2.21182 1.85989 1.89281 1.89177 1.96517 1.96493 1.88682 1.91570 1.93645 1.93605 1.89143 1.89138 1.89162 0.00546 -3.13462 -3.12512 -1.00534 1.03915 1.36265 -2.74238 -0.67117 -1.68822 0.48994 2.56115 -3.07158 0.10027 -0.00575 -3.11709 3.07204 -0.09504 0.00622 3.12232 -0.00391 -3.11931 0.00002 3.13472 1.33756 -0.82518 -2.84531 -0.81656 -2.97930 1.28375 -2.94224 1.17821 -0.84193 -1.86693 1.27911 0.28872 -2.84842 2.39562 -0.74153 1.09475 -1.02543 -3.07114 -3.05094 1.11207 -0.93365 -0.98668 -3.10686 1.13062 -0.81228 -2.96782 1.28987 1.30052 -0.85502 -2.88052 -2.93285 1.19481 -0.83069 -0.02915 -3.14085 3.10795 -0.00375 3.13988 -0.00410 0.00264 -3.14133 0.29691 -2.87480 2.46161 -0.71010 -1.80990 1.30157 0.00131 -3.13899 -3.11116 0.03173 0.00101 -3.14017 -3.13818 0.00382 0.00233 -3.13891 -3.14057 0.00138 0.00364 -3.13065 3.11271 -0.02158 3.13858 -0.00143 0.03506 -3.10495 -0.00347 3.13777 3.13771 -0.00424 3.14153 -1.05169 1.05189 1.06847 -3.12475 -1.02117 -1.07000 1.01996 3.12354 0.00002 -0.00007 0.00001 0.00004 0.00010 0.00008 0.00006 0.00003 0.00008 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00008 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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0.00004 0.00002 0.00001 -0.00004 0.00003 0.00013 0.00007 -0.00020 -0.00007 -0.00009 0.00015 0.00013 0.00013 0.00010 0.00010 -0.00001 -0.00043 -0.00018 -0.00005 0.00000 -0.00003 -0.00001 0.00028 0.00034 0.00070 0.00014 0.00041 0.00002 0.00181 0.00153 0.00186 0.00064 0.00037 0.00069 -0.00022 0.00016 0.00076 0.00114 0.00009 0.00045 -0.00088 -0.00053 0.00062 0.00026 -0.00010 -0.00007 -0.00042 -0.00040 -0.00047 -0.00016 -0.00015 -0.00021 -0.00057 -0.00055 -0.00061 -0.00043 -0.00013 -0.00058 -0.00027 -0.00040 -0.00010 0.00037 0.00037 0.00037 0.00025 0.00025 0.00025 0.00046 0.00047 0.00046 0.00021 0.00046 0.00054 0.00014 0.00039 0.00047 0.00017 0.00042 0.00050 0.00114 0.00061 0.00083 0.00031 -0.00052 -0.00060 -0.00022 -0.00030 -0.00093 -0.00040 -0.00100 -0.00047 -0.00117 -0.00064 -0.00014 -0.00005 -0.00065 -0.00056 -0.00004 -0.00002 0.00004 0.00006 -0.00013 -0.00012 -0.00021 -0.00021 -0.00042 -0.00045 -0.00083 -0.00086 0.00125 0.00162 0.00173 0.00210 0.00021 0.00021 0.00019 0.00019 0.00014 -0.00005 0.00027 -0.00016 -0.00035 -0.00004 0.00034 0.00015 0.00047 2.64351 2.82342 2.38992 2.84355 2.67335 2.61415 2.56913 2.62545 2.92634 2.89019 2.08477 2.91187 2.08537 2.09323 2.91685 2.09329 2.08900 2.68846 2.68095 2.88584 2.09171 2.09843 2.68284 2.66204 2.07335 2.66377 2.07377 2.66445 2.76102 2.05261 2.67546 2.06974 2.07067 2.05387 2.88215 2.08849 2.08855 2.08874 2.08499 2.08506 2.01879 2.21171 2.21192 1.85687 1.83166 1.92510 1.92214 1.83929 1.96380 1.88791 1.92122 1.94303 1.90647 1.88206 1.95081 1.91398 1.86459 1.91979 1.91317 1.92346 1.92559 1.91793 1.86321 2.12268 2.07239 2.08810 1.97690 1.93012 1.89822 1.91305 1.89016 1.85059 2.12804 2.07047 2.08430 2.11553 2.07657 2.09109 2.12014 2.07505 2.08799 1.83986 2.17404 2.26880 1.96273 2.13981 2.18034 2.08295 2.09878 2.10145 2.08917 2.09602 2.09799 1.93364 2.13231 2.21722 2.14100 1.93020 2.21198 1.86002 1.89294 1.89187 1.96528 1.96493 1.88638 1.91552 1.93640 1.93605 1.89140 1.89138 1.89190 0.00580 -3.13393 -3.12498 -1.00493 1.03917 1.36446 -2.74084 -0.66931 -1.68758 0.49031 2.56184 -3.07180 0.10043 -0.00499 -3.11595 3.07213 -0.09460 0.00533 3.12179 -0.00329 -3.11906 -0.00009 3.13465 1.33714 -0.82558 -2.84578 -0.81672 -2.97944 1.28354 -2.94281 1.17765 -0.84254 -1.86736 1.27898 0.28815 -2.84869 2.39522 -0.74162 1.09512 -1.02505 -3.07077 -3.05069 1.11232 -0.93340 -0.98622 -3.10639 1.13108 -0.81208 -2.96736 1.29040 1.30066 -0.85462 -2.88004 -2.93268 1.19522 -0.83020 -0.02801 -3.14024 3.10878 -0.00344 3.13936 -0.00470 0.00242 3.14155 0.29598 -2.87521 2.46060 -0.71058 -1.81107 1.30093 0.00117 -3.13904 -3.11181 0.03116 0.00097 -3.14019 -3.13814 0.00388 0.00220 -3.13903 -3.14078 0.00117 0.00322 -3.13110 3.11188 -0.02244 3.13983 0.00019 0.03679 -3.10285 -0.00325 3.13798 3.13791 -0.00405 -3.14152 -1.05174 1.05215 1.06831 -3.12511 -1.02121 -1.06966 1.02011 3.12401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.008142 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.155395e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 19 19 19 20 20 20 18 19 18 5 13 14 14 17 6 8 21 7 22 23 9 24 25 10 11 10 26 27 12 15 28 16 29 17 18 30 16 31 32 33 20 34 35 36 37 38 1.3989 1.4943 1.2647 1.5047 1.4146 1.3832 1.3595 1.3893 1.5484 1.5294 1.1032 1.5409 1.1035 1.1077 1.5435 1.1077 1.1054 1.4227 1.4187 1.5271 1.1069 1.1104 1.4197 1.4087 1.0972 1.4096 1.0974 1.41 1.461 1.0862 1.4157 1.0953 1.0958 1.0869 1.5251 1.1051 1.1051 1.1053 1.1033 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 18 5 5 13 14 3 3 3 6 6 8 5 5 5 7 7 22 6 6 6 9 9 24 5 5 10 7 7 7 10 10 26 8 8 9 8 8 15 10 10 16 3 3 17 3 3 4 11 11 16 12 12 15 4 4 13 1 1 2 1 1 1 20 20 34 19 19 19 36 36 37 1 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 13 14 14 17 6 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 11 11 10 26 27 26 27 27 9 12 12 15 28 28 16 29 29 17 18 18 4 30 30 16 31 31 15 32 32 13 33 33 2 13 13 20 34 35 34 35 35 36 37 38 37 38 38 115.6644 126.7202 126.7283 106.3937 104.9502 110.2962 110.1385 105.3922 112.527 108.1693 110.0546 111.3305 109.239 107.8374 111.769 109.6622 106.8259 109.9998 109.619 110.2025 110.3253 109.8891 106.7542 121.6177 118.7486 119.6333 113.2704 110.5821 108.7552 109.6226 108.2848 106.0394 121.9219 118.6363 119.4199 121.212 118.9855 119.8024 121.4705 118.8998 119.6296 105.4173 124.5625 129.993 112.4558 122.6127 124.9139 119.3473 120.2492 120.4035 119.7002 120.0954 120.2044 110.7818 122.1682 127.0486 122.6743 110.5975 126.7281 106.5636 108.4499 108.3904 112.5962 112.5824 108.1067 109.7617 110.9505 110.9276 108.3712 108.3682 108.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 13 13 13 14 14 14 5 5 14 14 5 5 13 13 17 17 14 14 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 11 11 5 5 10 10 7 7 26 26 27 27 8 8 9 9 8 8 28 28 10 10 29 29 3 3 18 18 3 3 17 17 11 11 31 31 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 18 18 19 19 19 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 20 20 20 20 2 13 20 34 35 6 8 21 6 8 21 17 18 17 18 4 30 4 30 3 30 13 33 7 22 23 7 22 23 7 22 23 10 11 10 11 10 11 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 9 12 9 12 15 28 15 28 8 12 8 12 8 12 16 29 16 29 16 31 16 31 15 32 15 32 4 33 4 33 1 2 1 2 12 32 12 32 36 37 38 36 37 38 36 37 0.3128 -179.6006 -179.0561 -57.6019 59.539 78.0742 -157.1266 -38.455 -96.7278 28.0714 146.743 -175.9886 5.7448 -0.3295 -178.596 176.015 -5.4455 0.3562 178.8957 -0.2238 -178.7235 0.0009 179.6064 76.6365 -47.2793 -163.0245 -46.7854 -170.7012 73.5536 -168.578 67.5063 -48.239 -106.9671 73.2878 16.5426 -163.2024 137.2588 -42.4863 62.7247 -58.7526 -175.9632 -174.806 63.7167 -53.4939 -56.5325 -178.0099 64.7795 -46.5404 -170.0433 73.9041 74.5142 -48.9888 -165.0414 -168.0398 68.4573 -47.5953 -1.6704 -179.9577 178.0724 -0.2149 179.9016 -0.235 0.1514 180.0148 17.0115 -164.7142 141.0397 -40.686 -103.6996 74.5747 0.075 -179.8509 -178.2562 1.8179 0.0577 -179.9187 -179.8046 0.219 0.1333 -179.8464 -179.9413 0.079 0.2083 -179.3733 178.345 -1.2366 179.8274 -0.0817 2.0088 -177.9003 -0.1987 179.781 179.7777 -0.2427 -180.0036 -60.2575 60.2686 61.2188 -179.0352 -58.509 -61.3065 58.4395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,16,15,7,12,9,11,6,17,14,10,8,5,13,18,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,19.1/rA:38OO1NN2CCCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s8s9;s8;s10;s3;s3s4;s11;s12s15;s4s13;s1s2s13;s1;s19;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301849 0.000000 3.639625 2.960382 0.000000 4.179941 4.636580 2.212271 0.000000 4.440766 2.929928 1.478789 3.631227 0.000000 4.951268 3.308947 2.497712 4.449720 1.539607 0.000000 6.213273 4.792821 3.292964 4.790168 2.546238 1.523875 0.000000 5.758822 4.277899 2.489191 4.210195 1.517689 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7.192486 5.733006 3.916559 5.363131 3.032215 2.526601 1.543527 2.579469 0.000000 7.027664 5.536316 3.502176 5.007412 2.577730 2.901657 2.564543 1.422713 1.527079 0.000000 6.295332 4.910801 3.159763 4.655857 2.537498 3.855750 4.335050 1.418669 3.871666 2.456151 0.000000 8.279583 6.804380 4.686565 5.926448 3.864297 4.311791 3.867234 2.444492 2.545046 1.419672 2.804578 0.000000 2.351428 2.437953 1.414608 2.303980 2.609722 3.324551 4.172800 3.824328 5.176278 4.891725 4.335524 6.095419 0.000000 4.553792 4.342858 1.383233 1.359471 2.582031 3.456403 3.550188 2.941521 4.112777 3.655532 3.468502 4.614423 2.240306 0.000000 7.670627 6.309752 4.445160 5.640218 3.847026 5.006141 5.213418 2.463397 4.378588 2.852303 1.408704 2.443150 5.664600 4.477625 0.000000 8.567588 7.140587 5.077400 6.209905 4.366587 5.188347 5.021626 2.837800 3.854205 2.468213 2.437960 1.409641 6.428344 4.969333 1.415741 0.000000 2.868750 3.760130 2.247152 1.389307 3.715443 4.414841 4.910301 4.664331 5.890889 5.607066 5.067775 6.691375 1.409989 2.180100 6.252193 6.977881 0.000000 1.398885 1.264675 2.545656 3.731307 3.145410 3.626442 4.821340 4.553797 5.904462 5.693130 5.032928 6.956150 1.460951 3.652043 6.431087 7.278019 2.601970 0.000000 1.494264 2.743372 4.980431 5.718469 5.516055 5.774206 7.014338 6.936555 8.207420 8.087512 7.308884 9.358969 3.731166 5.968474 8.696679 9.635826 4.362795 2.449556 0.000000 2.420386 4.234807 6.123848 6.397025 6.861259 7.121094 8.247212 8.263098 9.503853 9.407284 8.597349 10.670689 4.759050 6.916052 9.965090 10.928437 5.008772 3.720021 1.525144 0.000000 4.189587 2.328205 2.088668 4.329352 1.103241 2.163361 3.482153 2.171056 3.935768 3.380479 2.725509 4.546951 2.741423 3.349910 4.093722 4.840285 4.031486 2.805033 4.981521 6.407659 0.000000 4.183227 2.789019 2.646951 4.456885 2.177450 1.103472 2.202990 3.496585 3.500742 3.967059 4.691536 5.384845 2.983241 3.691143 5.938888 6.226572 4.091369 3.032317 4.961161 6.258042 2.537389 0.000000 5.545632 3.607179 3.428827 5.545483 2.162282 1.107722 2.179454 2.895395 2.735725 3.120610 4.097758 4.417335 4.202648 4.455871 5.156127 5.285969 5.404432 4.235274 6.188301 7.617021 2.391461 1.775485 0.000000 5.767267 4.920039 2.842282 3.784071 2.781836 2.178911 1.107742 3.182088 2.190294 2.945827 4.493690 4.167151 3.791737 2.860378 5.375263 5.237847 4.238245 4.699047 6.925896 8.029663 3.819606 2.565917 3.094539 0.000000 6.506087 5.276213 4.100600 5.434964 3.510188 2.184669 1.105433 3.979716 2.182981 3.502397 5.398194 4.707626 4.914707 4.502036 6.245605 5.954543 5.635426 5.406850 7.393589 8.588569 4.322664 2.509809 2.551628 1.776248 0.000000 7.970029 6.696275 4.609189 5.670423 3.966777 3.489376 2.192900 3.395759 1.106853 2.166181 4.569882 2.720442 5.871697 4.503629 4.860414 4.098158 6.384957 6.743221 9.064219 10.292226 4.943770 4.359841 3.792502 2.471945 2.587156 0.000000 7.760477 6.065080 4.718461 6.368531 3.592435 2.872467 2.172032 3.174586 1.110434 2.151526 4.391849 2.926887 5.915572 5.107146 4.821937 4.221697 6.775224 6.440001 8.630469 9.992965 4.294841 3.833947 2.641867 3.085098 2.427968 1.771264 0.000000 5.702843 4.433908 3.087637 4.543755 2.712858 4.199577 4.951541 2.173691 4.750093 3.444807 1.097167 3.901726 3.979789 3.556062 2.173607 3.433695 4.736323 4.530709 6.652055 7.903835 2.548216 4.846671 4.467462 5.051707 6.006818 5.513714 5.265688 0.000000 9.173193 7.698196 5.561590 6.682864 4.747431 4.932682 4.211352 3.436276 2.725512 2.173818 3.901944 1.097366 6.972555 5.403274 3.436554 2.172750 7.518143 7.854357 10.258745 11.566114 5.490044 6.001017 4.986133 4.531937 4.869583 2.531051 2.941914 4.999090 0.000000 5.618769 5.191059 2.170861 2.172153 2.884945 3.713502 3.466245 2.687378 3.651079 3.078068 3.194033 3.821190 3.281549 1.086185 3.927868 4.197678 3.234047 4.641596 7.010033 7.994705 3.789159 4.200230 4.635816 2.784720 4.465810 3.864801 4.707551 3.567702 4.538851 0.000000 8.167729 6.898071 5.189194 6.220845 4.714087 5.978517 6.276947 3.453922 5.473772 3.947544 2.176817 3.438841 6.284549 5.188584 1.095256 2.184807 6.805055 7.003663 9.153332 10.376257 4.804685 6.859352 6.110845 6.400677 7.320095 5.935505 5.892665 2.505766 4.345171 4.693918 0.000000 9.626332 8.216566 6.136315 7.120955 5.462324 6.250933 5.993480 3.933524 4.721083 3.457184 3.433949 2.176425 7.479963 5.931842 2.183085 1.095750 7.962520 8.351402 10.699132 11.980604 5.914634 7.301363 6.307850 6.195191 6.876322 4.803967 5.007980 4.343351 2.501632 5.091792 2.521295 0.000000 2.744555 4.270038 3.306935 2.172393 4.740697 5.362740 5.876820 5.738453 6.933204 6.692745 6.082426 7.771239 2.239626 3.219406 7.256910 8.026959 1.086860 3.014370 4.163158 4.480337 4.953641 4.899636 6.333319 5.175521 6.515203 7.402540 7.808421 5.661582 8.592053 4.234888 7.743232 8.994989 0.000000 2.121177 2.667602 5.164872 6.140840 5.495212 5.466921 6.713295 6.982784 7.970010 8.023366 7.523593 9.353775 4.046632 6.250412 8.928738 9.761293 4.840673 2.697077 1.105138 2.200602 4.981573 4.557630 5.775338 6.736109 6.948147 8.844613 8.289209 6.979259 10.191241 7.251440 9.478380 10.843706 4.763406 0.000000 2.120417 2.697088 5.171515 6.116609 5.549300 5.982579 7.342219 6.874637 8.393405 8.115252 7.075301 9.316058 4.049870 6.241364 8.429042 9.463756 4.818820 2.710252 1.105148 2.200438 4.832420 5.306532 6.273955 7.348725 7.806161 9.316489 8.761448 6.316826 10.268520 7.238396 8.789981 10.500636 4.727376 1.789368 0.000000 3.393801 4.873755 7.069333 7.478194 7.678454 7.872588 9.064508 9.095303 10.321239 10.246487 9.416917 11.518858 5.744285 7.939945 10.788118 11.771144 6.088920 4.581577 2.165097 1.105287 7.134642 6.987707 8.259092 8.929582 9.349485 11.151407 10.731771 8.697226 12.417069 9.010217 11.178469 12.825068 5.584891 2.549437 2.549798 0.000000 2.674103 4.668797 6.238752 6.262847 7.109863 7.576943 8.678619 8.412880 9.860576 9.622312 8.594116 10.813242 4.856666 6.901682 9.912075 10.952207 4.908216 4.003967 2.178716 1.103341 6.659294 6.806142 8.135764 8.381583 9.128383 10.624282 10.425043 7.823287 11.749758 7.977515 10.229311 11.970861 4.264117 3.114606 2.548899 1.791014 0.000000 2.673871 4.651445 6.232413 6.285416 7.067079 7.176141 8.152686 8.500828 9.502061 9.544253 8.966193 10.845064 4.853068 6.908894 10.339745 11.209655 4.928565 3.994384 2.178459 1.103384 6.767808 6.239258 7.757267 7.849108 8.405701 10.212223 10.030810 8.366746 11.681571 7.988399 10.826010 12.272250 4.302807 2.549200 3.114321 1.791015 1.789587 0.000000 0.7283143 0.1780004 0.1736991 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 231 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10788 LenP2D= 34762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.940790367678 -878.939119206282 0.001671161396 -879.182079682412 -0.242960476130 -879.147384570787 0.034695111625 -879.280520101199 -0.133135530412 -879.300459621367 -0.019939520168 -879.302546449163 -0.002086827796 -879.302879504618 -0.000333055455 -879.302891198227 -0.000011693608 -879.302951253264 -0.000060055038 -879.302950799051 0.000000454213 -879.302951724161 -0.000000925110 -879.302951781318 -0.000000057157 -879.302951806257 -0.000000024938 -879.302951807760 -0.000000001503 -879.302951807920 -0.000000000160 -879.302951807903 0.000000000016 -879.302951807931 -0.000000000028 -879.302951808 18 8.762858421333e+02 -5.113745117710e+03 1.825560327907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71890959e-01 7.30596087e-01 -6.27778668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005392367 -0.018484626 0.025092246 0.003711533 0.011842851 -0.014219939 0.042934650 0.017378537 -0.018655457 -0.020635715 -0.024114801 0.027926602 -0.000068371 0.005766060 -0.014098291 0.001153315 0.003872008 -0.000612390 -0.000341217 -0.001189697 0.002453743 -0.001100326 -0.000088664 0.009383630 -0.000386480 0.000798313 0.005051930 0.000999088 0.006159953 0.002024857 -0.005632541 -0.001688678 -0.001327274 0.004788773 0.000172831 0.000342323 -0.019743197 -0.001350873 -0.001018725 0.033816910 0.008690502 -0.000397640 -0.005865824 -0.011217030 -0.007081205 0.014417037 -0.000496392 0.000785761 -0.027718597 -0.021913772 0.022723714 -0.005000988 0.007369123 -0.011336921 -0.016561704 0.009947176 -0.016444377 0.000788627 -0.006214428 0.008191898 -0.008408781 0.002346201 -0.002535562 -0.006315453 -0.001761613 -0.000721955 -0.000259705 0.001761338 -0.006074124 -0.001153020 -0.003816214 0.006694063 -0.000789675 0.005972003 0.002236489 0.007037012 0.000918615 0.002080633 0.002908491 0.006596774 -0.003948392 -0.006581890 -0.001707225 -0.001095578 0.004198624 0.004241124 0.003096046 0.004002520 0.000259402 -0.002060774 0.000034197 -0.005765384 -0.003233637 0.006085779 -0.002923030 -0.000854087 -0.004697869 -0.000334101 -0.000678335 0.002756863 0.007473892 -0.003078731 0.003634587 0.001774790 -0.007452223 -0.003645881 0.002935768 -0.004541265 -0.001141521 -0.006143786 -0.001829017 -0.002611617 0.002933054 0.005211967 0.042934650 0.010153985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.319237375200 -879.319285757498 -0.000048382298 -879.319249020375 0.000036737123 -879.319246009353 0.000003011021 -879.319250027345 -0.000004017992 -879.319249950699 0.000000076647 -879.319250055143 -0.000000104445 -879.319250061012 -0.000000005869 -879.319250061193 -0.000000000181 -879.319250061213 -0.000000000020 -879.319250061 10 8.750232911261e+02 -5.078703887526e+03 1.808916292277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85926 0.95092 0.90370 0.98593 1.23599 1.19067 0.17000 0.44252 0.40149 1.13252 0.85917 0.97157 0.86960 1.28310 1.04008 1.05461 0.43982 0.34454 0.28637 1.15930 0.83087 0.83535 0.72780 0.97369 1.05607 1.02933 0.09298 0.30249 0.18665 1.15987 0.83025 0.89444 0.76965 0.89966 0.95012 1.04297 -0.05946 0.30220 0.30346 1.17434 0.81393 0.72830 0.67880 0.86454 0.85359 0.88082 0.03139 0.06255 0.14357 1.17428 0.81418 0.72292 0.64429 0.92312 0.85076 0.89164 0.20472 0.09541 0.12230 1.17427 0.81424 0.71943 0.64688 0.85214 0.92459 0.88855 0.05176 0.22735 0.13573 1.17434 0.81379 0.74460 0.47051 0.88907 0.88307 0.82761 -0.16758 -0.02155 0.13964 1.17425 0.81418 0.72136 0.65955 0.89107 0.88089 0.90741 0.14265 0.16081 0.20000 1.17440 0.81383 0.75355 0.44196 0.91828 0.86459 0.79403 -0.18496 0.01311 0.13058 1.17438 0.81398 0.75298 0.54770 0.93278 0.87745 0.80472 0.13762 0.11138 0.21288 1.17437 0.81402 0.75020 0.56207 0.92307 0.88156 0.81313 0.13598 0.11912 0.21370 1.17425 0.81413 0.75438 0.34403 0.79536 0.90691 0.91792 -0.12236 0.14422 0.05065 1.17440 0.81418 0.78231 0.43231 0.96615 0.80972 0.79822 0.11442 0.18264 0.13956 1.17440 0.81415 0.75360 0.53470 0.90904 0.89034 0.80942 -0.01783 0.17600 0.21015 1.17442 0.81414 0.75526 0.53805 0.93195 0.87451 0.79644 0.11430 0.08054 0.16031 1.17439 0.81410 0.76385 0.54135 0.92774 0.81991 0.84411 0.15324 0.19381 0.15210 1.17457 0.81391 0.80078 0.22467 0.82290 0.79167 0.84998 0.06452 0.14530 0.10969 1.17444 0.81421 0.75080 0.59872 0.78892 0.93287 0.85184 0.02652 0.16468 0.11724 1.17422 0.81436 0.72608 0.68275 0.86949 0.92917 0.92194 0.13189 0.21901 0.20453 0.50912 0.20122 0.51312 0.24544 0.51167 0.27357 0.51370 0.25678 0.51422 0.26663 0.51300 0.25951 0.51054 0.26114 0.51571 0.23709 0.51611 0.24810 0.51078 0.19705 0.51571 0.25254 0.51586 0.25470 0.51241 0.20995 0.51305 0.25931 0.51318 0.25891 0.50736 0.28132 0.50863 0.25978 0.50861 0.26014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272891 -0.281386 -0.194528 -0.093168 -0.231821 -0.443629 -0.434936 0.246501 -0.552165 0.280641 -0.365878 -0.387230 0.220505 -0.213916 -0.253971 -0.239916 -0.384603 0.202019 -0.220236 -0.673436 0.289656 0.241438 0.214765 0.229517 0.219146 0.227490 0.228322 0.247207 0.235791 0.292176 0.231745 0.229443 0.277641 0.227637 0.227911 0.211317 0.231593 0.231247 0.00000 2.61347344e-01 7.59272433e-01 -6.41665245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6643 1.9299 -1.6310 2.6126 -92.2433 -116.8096 -127.0136 -1.1696 5.3543 10.6450 19.7788 -4.7874 -14.9914 -1.1696 5.3543 10.6450 -49.3707 5.7608 -12.7688 19.1386 -1.6239 -11.9336 4.4203 5.3588 -15.5226 6.8304 -5855.2129 -1166.2968 -1055.9070 -66.4206 144.0202 30.5285 48.5733 16.0048 57.9224 -1272.5817 -1281.6369 -377.6015 33.6590 -29.8605 4.1727 0 -879.3192501 9.466E-9 4.295E-5 14.7050837,-3.5593345,-11.1457492,-0.8695549,3.9807564,7.9142886 C01 [X(C16H18N2O2)] 0.2613473 0.7592724 -0.6416652 @ -0.000060665 0.000028337 -0.000032282 -0.000014902 -0.000019427 -0.000031486 0.000066840 0.000136632 0.000017269 -0.000044944 -0.000008030 0.000073068 0.000020422 -0.000053417 -0.000129889 0.000053228 0.000107417 0.000013926 -0.000009231 -0.000014731 0.000005781 0.000055546 0.000022304 0.000086974 -0.000036124 0.000011397 -0.000005050 -0.000048903 0.000030565 -0.000011254 0.000020581 -0.000043572 -0.000026732 0.000012009 -0.000078351 -0.000044284 -0.000103610 -0.000153615 0.000039029 0.000054064 -0.000095951 0.000018692 -0.000047546 -0.000009890 -0.000010139 0.000023175 0.000051872 0.000046981 0.000038881 0.000018627 -0.000022478 0.000005250 0.000057048 -0.000060717 0.000023344 -0.000074559 0.000115132 -0.000003557 -0.000047783 0.000065182 -0.000040190 0.000017217 0.000042130 -0.000033120 -0.000009056 -0.000010006 0.000010153 -0.000016937 0.000008812 -0.000003833 0.000007093 -0.000010005 -0.000006915 0.000008534 0.000008572 0.000027745 -0.000002560 0.000001732 0.000006096 0.000022572 0.000016940 -0.000012274 0.000009189 0.000020429 0.000000996 0.000022970 0.000016623 0.000012122 0.000000675 -0.000024973 0.000008322 -0.000003360 0.000008288 0.000007444 0.000009869 0.000001947 -0.000013373 0.000016322 -0.000012260 0.000015173 0.000018629 -0.000043219 0.000014149 0.000015110 -0.000048143 -0.000006998 0.000003172 -0.000027137 0.000007326 0.000000434 -0.000032212 0.000003314 0.000015254 -0.000025244 252.18339999999984 AuxInfo=1/0/N:20,19,16,15,7,12,9,11,6,17,14,10,8,5,13,18,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,19.1/rA:38OO1NN2CCCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s8s9;s8;s10;s3;s3s4;s11;s12s15;s4s13;s1s2s13;s1;s19;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000027007 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,16,15,7,12,9,11,6,17,14,10,8,5,13,18,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,19.1/rA:38OO1NN2CCCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s8s9;s8;s10;s3;s3s4;s11;s12s15;s4s13;s1s2s13;s1;s19;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2590.inp" -scrdir="/scratch/" chk=000027007-Freq.chk nprocshared=8 mem=21GB #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 000027007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000050 0.094415 0.027991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.918467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.4450175479 236 552 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,16,15,7,12,9,11,6,17,14,10,8,5,13,18,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,19.1/rA:38OO1NN2CCCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s8s9;s8;s10;s3;s3s4;s11;s12s15;s4s13;s1s2s13;s1;s19;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338047 0.000000 3.703506 3.023555 0.000000 4.227536 4.727217 2.279925 0.000000 4.514764 2.991629 1.504711 3.729508 0.000000 4.917798 3.320314 2.505624 4.498494 1.548423 0.000000 6.013405 4.750963 3.168116 4.617509 2.551020 1.540886 0.000000 5.894558 4.407359 2.487557 4.271125 1.529420 2.559558 2.922561 0.000000 7.192486 5.733005 3.916559 5.363131 3.032215 2.526601 1.543528 2.579468 0.000000 7.027664 5.536316 3.502176 5.007412 2.577730 2.901658 2.564544 1.422713 1.527079 0.000000 6.295332 4.910801 3.159762 4.655857 2.537498 3.855751 4.335050 1.418669 3.871666 2.456151 0.000000 8.279584 6.804380 4.686565 5.926448 3.864297 4.311791 3.867234 2.444491 2.545047 1.419672 2.804578 0.000000 2.351429 2.437953 1.414608 2.303980 2.609723 3.324551 4.172800 3.824328 5.176277 4.891725 4.335523 6.095419 0.000000 4.553793 4.342858 1.383232 1.359471 2.582032 3.456403 3.550187 2.941521 4.112777 3.655532 3.468501 4.614423 2.240306 0.000000 7.670628 6.309752 4.445161 5.640218 3.847027 5.006142 5.213419 2.463397 4.378589 2.852303 1.408705 2.443150 5.664600 4.477625 0.000000 8.567588 7.140588 5.077401 6.209905 4.366587 5.188347 5.021627 2.837800 3.854205 2.468213 2.437961 1.409641 6.428344 4.969333 1.415741 0.000000 2.868750 3.760130 2.247152 1.389308 3.715443 4.414841 4.910301 4.664332 5.890889 5.607067 5.067774 6.691376 1.409988 2.180100 6.252193 6.977881 0.000000 1.398886 1.264675 2.545656 3.731307 3.145410 3.626442 4.821339 4.553797 5.904462 5.693130 5.032928 6.956150 1.460951 3.652043 6.431088 7.278020 2.601970 0.000000 1.494264 2.743372 4.980431 5.718469 5.516055 5.774206 7.014338 6.936556 8.207420 8.087512 7.308884 9.358970 3.731166 5.968474 8.696680 9.635826 4.362794 2.449556 0.000000 2.420385 4.234806 6.123847 6.397025 6.861259 7.121094 8.247212 8.263098 9.503852 9.407284 8.597348 10.670689 4.759050 6.916052 9.965090 10.928437 5.008772 3.720020 1.525144 0.000000 4.189587 2.328205 2.088669 4.329353 1.103242 2.163362 3.482154 2.171057 3.935768 3.380480 2.725509 4.546952 2.741423 3.349910 4.093723 4.840286 4.031486 2.805033 4.981521 6.407658 0.000000 4.183227 2.789020 2.646952 4.456885 2.177449 1.103471 2.202989 3.496586 3.500741 3.967059 4.691536 5.384845 2.983241 3.691143 5.938889 6.226573 4.091369 3.032317 4.961162 6.258042 2.537390 0.000000 5.545633 3.607180 3.428827 5.545482 2.162281 1.107722 2.179454 2.895395 2.735725 3.120610 4.097758 4.417335 4.202648 4.455870 5.156127 5.285970 5.404432 4.235274 6.188301 7.617021 2.391461 1.775484 0.000000 5.767268 4.920039 2.842282 3.784071 2.781836 2.178911 1.107741 3.182088 2.190293 2.945827 4.493690 4.167151 3.791737 2.860377 5.375263 5.237846 4.238245 4.699047 6.925896 8.029664 3.819606 2.565917 3.094538 0.000000 6.506088 5.276214 4.100601 5.434965 3.510188 2.184669 1.105433 3.979716 2.182981 3.502398 5.398194 4.707626 4.914707 4.502036 6.245606 5.954544 5.635427 5.406850 7.393590 8.588569 4.322665 2.509809 2.551628 1.776248 0.000000 7.970030 6.696275 4.609190 5.670423 3.966777 3.489377 2.192901 3.395760 1.106854 2.166182 4.569882 2.720443 5.871698 4.503629 4.860415 4.098159 6.384957 6.743221 9.064219 10.292227 4.943771 4.359841 3.792502 2.471945 2.587156 0.000000 7.760478 6.065080 4.718461 6.368531 3.592434 2.872467 2.172032 3.174586 1.110435 2.151527 4.391850 2.926887 5.915573 5.107146 4.821937 4.221698 6.775224 6.440001 8.630469 9.992965 4.294842 3.833947 2.641866 3.085098 2.427968 1.771265 0.000000 5.702844 4.433909 3.087637 4.543755 2.712858 4.199578 4.951541 2.173691 4.750093 3.444807 1.097166 3.901726 3.979790 3.556062 2.173606 3.433695 4.736324 4.530710 6.652056 7.903835 2.548216 4.846671 4.467462 5.051707 6.006818 5.513714 5.265688 0.000000 9.173193 7.698196 5.561590 6.682863 4.747431 4.932682 4.211353 3.436275 2.725512 2.173818 3.901944 1.097366 6.972555 5.403273 3.436554 2.172750 7.518143 7.854357 10.258745 11.566114 5.490044 6.001016 4.986132 4.531936 4.869583 2.531051 2.941914 4.999090 0.000000 5.618769 5.191059 2.170861 2.172153 2.884945 3.713502 3.466246 2.687377 3.651079 3.078068 3.194033 3.821191 3.281549 1.086184 3.927868 4.197678 3.234047 4.641596 7.010033 7.994705 3.789159 4.200230 4.635815 2.784720 4.465810 3.864801 4.707552 3.567701 4.538851 0.000000 8.167729 6.898072 5.189194 6.220845 4.714087 5.978517 6.276948 3.453922 5.473773 3.947544 2.176817 3.438841 6.284549 5.188584 1.095255 2.184807 6.805055 7.003664 9.153333 10.376256 4.804685 6.859352 6.110845 6.400677 7.320095 5.935505 5.892666 2.505765 4.345172 4.693918 0.000000 9.626333 8.216566 6.136316 7.120955 5.462324 6.250934 5.993481 3.933523 4.721083 3.457184 3.433949 2.176425 7.479963 5.931842 2.183085 1.095750 7.962520 8.351403 10.699132 11.980604 5.914634 7.301363 6.307850 6.195190 6.876322 4.803967 5.007981 4.343351 2.501632 5.091792 2.521296 0.000000 2.744555 4.270038 3.306934 2.172394 4.740697 5.362740 5.876819 5.738454 6.933204 6.692745 6.082425 7.771239 2.239626 3.219406 7.256911 8.026960 1.086860 3.014369 4.163158 4.480337 4.953640 4.899636 6.333319 5.175521 6.515203 7.402540 7.808422 5.661582 8.592054 4.234888 7.743232 8.994989 0.000000 2.121177 2.667602 5.164872 6.140841 5.495212 5.466921 6.713295 6.982784 7.970010 8.023367 7.523593 9.353775 4.046632 6.250412 8.928739 9.761293 4.840672 2.697077 1.105138 2.200601 4.981573 4.557631 5.775338 6.736109 6.948147 8.844614 8.289209 6.979260 10.191241 7.251440 9.478381 10.843707 4.763405 0.000000 2.120416 2.697087 5.171515 6.116609 5.549300 5.982579 7.342219 6.874637 8.393405 8.115252 7.075300 9.316058 4.049870 6.241363 8.429042 9.463756 4.818819 2.710252 1.105148 2.200438 4.832419 5.306533 6.273955 7.348725 7.806161 9.316489 8.761448 6.316826 10.268519 7.238395 8.789981 10.500636 4.727375 1.789369 0.000000 3.393800 4.873755 7.069333 7.478195 7.678454 7.872588 9.064508 9.095303 10.321239 10.246487 9.416916 11.518858 5.744285 7.939945 10.788119 11.771145 6.088920 4.581577 2.165097 1.105287 7.134642 6.987708 8.259093 8.929583 9.349486 11.151408 10.731772 8.697227 12.417070 9.010217 11.178469 12.825068 5.584890 2.549437 2.549798 0.000000 2.674103 4.668797 6.238752 6.262848 7.109863 7.576943 8.678619 8.412880 9.860576 9.622313 8.594116 10.813242 4.856667 6.901682 9.912075 10.952207 4.908216 4.003967 2.178717 1.103341 6.659294 6.806143 8.135765 8.381584 9.128384 10.624283 10.425043 7.823287 11.749758 7.977515 10.229311 11.970861 4.264117 3.114606 2.548899 1.791014 0.000000 2.673870 4.651444 6.232413 6.285416 7.067079 7.176141 8.152686 8.500828 9.502061 9.544253 8.966192 10.845064 4.853068 6.908894 10.339746 11.209655 4.928565 3.994383 2.178459 1.103385 6.767808 6.239258 7.757267 7.849108 8.405702 10.212223 10.030810 8.366746 11.681571 7.988399 10.826010 12.272250 4.302807 2.549199 3.114321 1.791015 1.789588 0.000000 C16H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,16,15,7,12,9,11,6,17,14,10,8,5,13,18,4,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,19.1/rA:38OO1NN2CCCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s8s9;s8;s10;s3;s3s4;s11;s12s15;s4s13;s1s2s13;s1;s19;s5;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7283143 0.1780004 0.1736991 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10788 LenP2D= 34762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.978047730266 -878.944739233981 0.033308496285 -879.195333944019 -0.250594710038 -879.156172118578 0.039161825442 -879.290234615903 -0.134062497325 -879.316860611978 -0.026625996074 -879.318839944217 -0.001979332240 -879.319308803960 -0.000468859743 -879.319325058409 -0.000016254448 -879.319243805768 0.000081252640 -879.319242885667 0.000000920101 -879.319244375337 -0.000001489670 -879.319244399645 -0.000000024308 -879.319244439469 -0.000000039824 -879.319244442375 -0.000000002907 -879.319244442603 -0.000000000227 -879.319244442611 -0.000000000008 -879.319244442643 -0.000000000032 -879.319244443 18 8.750233495219e+02 -5.078703836505e+03 1.808916224993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.72D+02 8.33D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.04D+02 2.32D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.61D-01 5.21D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.60D-04 1.10D-03. 72 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.03D-08 2.16D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.76D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.08D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.221 -6.457 162.509 6.896 0.278 149.660 403.701 -8.936 304.380 25.565 -21.793 307.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2349.400S 2017-04-30T08:29:35.000+02:00 -18.80333 -18.75933 -14.06782 -13.99178 -10.03438 -9.95745 -9.95693 -9.95608 -9.94826 -9.92634 -9.92268 -9.92129 -9.91295 -9.91131 -9.91091 -9.90943 -9.90694 -9.90268 -9.90102 -9.89642 -1.00515 -0.94496 -0.92661 -0.82523 -0.78871 -0.74235 -0.72175 -0.70457 -0.68571 -0.67739 -0.65795 -0.60280 -0.59247 -0.56409 -0.55508 -0.55243 -0.53523 -0.52140 -0.49311 -0.47431 -0.45687 -0.44093 -0.43459 -0.43249 -0.42210 -0.40711 -0.40641 -0.39835 -0.39326 -0.38421 -0.37437 -0.36914 -0.36687 -0.35859 -0.35709 -0.35053 -0.34758 -0.33827 -0.32154 -0.31982 -0.31780 -0.30321 -0.30031 -0.28913 -0.28360 -0.25546 -0.24577 -0.23800 -0.22796 -0.22365 -0.21530 -0.21370 -0.07735 -0.05007 -0.04319 -0.00564 0.04968 0.05170 0.07401 0.08437 0.08598 0.09289 0.09734 0.10518 0.10814 0.11300 0.11810 0.12488 0.12883 0.13616 0.14456 0.14687 0.15404 0.15536 0.15944 0.16201 0.16707 0.17357 0.17516 0.17983 0.18268 0.18783 0.19186 0.19821 0.20619 0.20838 0.21897 0.22610 0.22862 0.23953 0.24884 0.25798 0.26403 0.26709 0.26774 0.27070 0.27737 0.28298 0.28957 0.29394 0.30064 0.30280 0.31113 0.31392 0.31678 0.32433 0.33101 0.34807 0.35248 0.35908 0.36475 0.36883 0.37659 0.38400 0.39239 0.39314 0.40206 0.40668 0.41605 0.42183 0.42490 0.43191 0.44174 0.44291 0.45823 0.45865 0.47121 0.48115 0.48454 0.49780 0.50533 0.51083 0.52315 0.52721 0.53553 0.54598 0.56274 0.58080 0.58814 0.59470 0.62066 0.62962 0.63924 0.66478 0.69069 0.70475 0.73014 0.74305 0.75499 0.75982 0.76665 0.78693 0.80206 0.82005 0.82898 0.84627 0.85984 0.86490 0.89142 0.90694 0.91913 0.93876 0.95705 0.95955 0.96728 0.98356 1.00009 1.00521 1.01652 1.05358 1.06106 1.07029 1.08036 1.08344 1.08690 1.10061 1.11469 1.13989 1.16373 1.17481 1.18781 1.19579 1.22542 1.23976 1.25999 1.27045 1.28101 1.30623 1.31624 1.41257 1.44854 1.47035 1.47903 1.55306 1.70290 1.75876 22.30648 22.35109 22.47603 22.49579 22.52792 22.57532 22.58095 22.58944 22.61512 22.62942 22.66491 22.66954 22.67718 22.70168 22.71382 22.78794 31.48809 31.53867 41.51610 41.56382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272867 -0.281365 -0.194510 -0.093155 -0.231840 -0.443685 -0.434843 0.246596 -0.552218 0.280634 -0.365829 -0.387215 0.220491 -0.213978 -0.253957 -0.239969 -0.384638 0.201995 -0.220252 -0.673411 0.289670 0.241416 0.214785 0.229494 0.219140 0.227490 0.228332 0.247166 0.235775 0.292196 0.231729 0.229463 0.277661 0.227640 0.227919 0.211311 0.231587 0.231243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.272867 -0.281365 -0.194510 -0.093155 0.057830 0.012516 0.013791 0.246596 -0.096396 0.280634 -0.118662 -0.151440 0.220491 0.078217 -0.022228 -0.010505 -0.106978 0.201995 0.235307 0.000730 0.00000 2.41209100e-01 7.20415217e-01 -6.92421410e-01 2.52221453e+02 -6.45680091e+00 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 270.13683 0.99998 0.00181 0.00644 -0.00283 0.98687 0.16147 -0.00606 -0.16148 0.98686 asymmetric 1 0.03495 0.00854 0.00834 0.72831 0.17800 0.17370 813221.8 34.93 59.70 70.41 86.52 110.40 136.79 143.61 194.01 226.66 233.91 278.31 354.52 382.09 393.79 408.74 472.97 504.12 533.48 575.29 620.47 653.33 695.03 730.71 772.72 839.21 894.85 905.12 933.56 997.32 1037.32 1054.52 1073.29 1113.49 1138.80 1150.26 1169.40 1175.66 1201.41 1237.50 1242.25 1264.16 1278.45 1291.80 1340.94 1381.32 1427.70 1447.10 1465.21 1489.97 1507.18 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