Gaussian 09 GINC-KIMIK2065 CBGUSER 000220433 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:9,10,8,16,17,14,15,12,11,18,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,15.1,16.1/rA:36SOO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s7;s8;s9;s5s7;s2s10;s1;s13;s13;s14;s15;s6s16s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17343.inp" -scrdir="/scratch/" chk=000220433.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220433 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 32 16 16 16 14 14 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 31.9720718 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 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 0 2 2 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 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 3 4 5 13 7 12 11 30 18 35 36 8 11 19 9 20 21 10 22 23 12 24 25 26 27 28 29 14 15 16 31 17 32 18 33 18 34 1.4544 1.4575 1.7243 1.711 1.4536 1.4429 1.4816 1.0349 1.3919 1.0054 1.0053 1.5313 1.5451 1.1141 1.5334 1.1148 1.1051 1.5345 1.1067 1.1061 1.5302 1.1043 1.1088 1.1181 1.1167 1.1038 1.1048 1.4036 1.4027 1.3875 1.0988 1.3885 1.096 1.419 1.0856 1.4183 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 7 1 1 11 18 18 35 2 2 2 8 8 11 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 12 12 24 5 5 5 7 7 26 2 2 2 10 10 28 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 1 1 1 1 1 2 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 13 5 13 13 12 11 30 30 35 36 36 8 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 118.6765 106.1357 111.0553 107.7439 108.86 103.1545 113.9878 116.889 117.2655 109.5586 119.985 119.9861 115.497 110.7151 102.9179 107.4274 115.0459 110.5495 109.7048 110.2005 110.7901 110.4553 108.8878 110.9467 105.4598 109.9717 109.7561 110.4896 110.0395 110.3691 106.1489 110.3825 110.7599 109.3474 110.3421 109.5497 106.3697 114.5337 106.6792 110.6621 108.1628 109.781 106.6491 111.722 108.38 101.6558 111.9904 112.5859 109.9776 119.9346 120.4188 119.6426 120.8702 119.4822 119.6467 120.8367 119.7964 119.3661 119.253 120.2652 120.4804 119.2765 120.241 120.4808 119.9058 119.9334 120.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 5 5 12 12 12 7 7 7 1 1 1 30 30 30 35 35 36 36 2 2 2 11 11 11 19 19 19 2 2 2 8 8 8 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 15 15 1 1 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 13 13 13 13 13 13 7 7 7 12 12 12 11 11 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 30 11 30 11 30 14 15 14 15 14 15 8 11 19 10 28 29 7 26 27 7 26 27 16 17 16 17 9 20 21 9 20 21 9 20 21 5 26 27 5 26 27 5 26 27 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 2 28 29 2 28 29 2 28 29 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 6 17 6 17 6 16 6 16 29.8385 162.965 -98.2638 34.8627 146.6911 -80.1825 -135.1317 44.13 -2.6875 176.5742 111.5529 -69.1854 -57.4194 179.1386 63.3807 56.6586 -67.1979 176.9443 95.8556 -144.5101 -28.8746 -40.6343 78.9999 -165.3646 168.7319 -13.6088 13.6747 -168.666 56.0322 -64.5419 178.9753 172.1695 51.5955 -64.8874 -62.8966 176.5294 60.0465 57.5421 -61.2598 -177.2635 -62.9718 178.2263 62.2226 171.6547 52.8528 -63.1509 -55.2345 -176.4272 66.8486 66.4755 -54.7172 -171.4414 -177.8894 60.9179 -55.8063 54.0585 176.5676 -66.5256 175.0811 -62.4098 54.4971 -68.0961 54.413 171.3199 -54.2066 67.592 -167.8635 -176.9603 -55.1617 69.3828 66.2563 -171.9451 -47.4006 179.3176 -0.3328 0.0501 -179.6003 -179.3336 0.3352 -0.0697 179.5991 0.2268 179.7922 179.8766 -0.558 -0.1887 -179.726 -179.8588 0.6039 177.1689 -0.486 -2.3956 179.9496 -177.1871 0.4671 2.3491 -179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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= 11026 NPrTT= 55046 LenC2= 9532 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00248 0.00318 0.00568 0.00601 0.00884 0.01174 0.01412 0.01569 0.01800 0.01846 0.01894 0.01987 0.02016 0.02047 0.02113 0.02143 0.02157 0.02171 0.02590 0.02885 0.04127 0.04184 0.04610 0.04756 0.04816 0.05009 0.05196 0.05400 0.05666 0.06174 0.07237 0.07534 0.07892 0.07911 0.08025 0.08334 0.09165 0.09615 0.10125 0.11022 0.11534 0.11786 0.11940 0.12351 0.12784 0.13181 0.14400 0.14576 0.15951 0.15981 0.15999 0.16000 0.16002 0.16042 0.16967 0.20170 0.20639 0.21735 0.22001 0.23087 0.23345 0.24148 0.24857 0.25000 0.27082 0.27809 0.28362 0.28578 0.29325 0.29783 0.31690 0.31958 0.32119 0.32279 0.32744 0.32952 0.33030 0.33128 0.33195 0.33237 0.33251 0.33809 0.34120 0.34518 0.35327 0.35382 0.37781 0.38800 0.40026 0.41122 0.41810 0.42580 0.44116 0.44502 0.46012 0.46760 0.46848 0.47305 0.49791 0.51033 0.87646 RFO step: Lambda=-4.55366575D-09. 1 2 0.00133244 0.00000093 0.00000055 0.00000002 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 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 3.08689 3.09840 3.56284 3.51882 2.80548 2.78757 2.80852 1.96835 2.62692 1.91979 1.91984 2.91493 2.91304 2.10904 2.92583 2.09228 2.09172 2.92367 2.08872 2.09888 2.90901 2.09327 2.09180 2.09088 2.09149 2.10437 2.08457 2.65704 2.65874 2.65670 2.06905 2.65442 2.06798 2.69883 2.07124 2.70221 2.07131 2.10584 1.82217 1.90997 1.95863 1.86413 1.77554 1.96126 1.98222 1.85439 1.92773 2.11097 2.11027 2.06188 1.93816 1.82289 1.89244 2.01843 1.89938 1.88796 1.92689 1.91947 1.90337 1.90738 1.93441 1.87157 1.92189 1.92108 1.91562 1.92944 1.90795 1.86706 1.92026 1.93741 1.91213 1.90729 1.90673 1.87938 2.00383 1.83969 1.89044 1.90408 1.93256 1.88812 1.95073 1.90146 1.83081 1.92016 1.95806 1.89974 2.06382 2.07796 2.14110 2.06985 2.09212 2.12102 2.06915 2.10282 2.11115 2.10342 2.08929 2.09047 2.10402 2.08935 2.08982 2.10341 2.10096 2.07880 0.56248 2.68510 -1.74735 0.37527 2.54933 -1.61124 -2.47315 0.64279 -0.16629 2.94965 1.88951 -1.27774 -1.00171 3.09435 1.08428 1.00787 -1.11772 3.13377 1.59130 -2.59606 -0.57840 -0.48989 1.60594 -2.65959 3.13166 -0.00370 0.00274 -3.13261 0.97575 -1.13039 3.10506 3.04863 0.94249 -1.10524 -1.10608 3.07096 1.02323 0.85432 -1.20551 3.00160 -1.28109 2.94227 0.86619 2.86753 0.80771 -1.26837 -0.96153 -3.09304 1.13967 1.15183 -0.97968 -3.03016 -3.07244 1.07924 -0.97124 0.95667 3.07006 -1.13979 3.08323 -1.08657 0.98677 -1.14915 0.96424 3.03757 -0.97896 1.13582 -3.02984 -3.11031 -0.99553 1.12200 1.12076 -3.04764 -0.93011 3.11971 -0.00087 0.00476 -3.11582 -3.11996 0.00927 -0.00521 3.12401 0.00176 -3.13679 3.12197 -0.01658 -0.00085 3.13986 -3.13001 0.01070 3.14023 -0.00752 -0.00441 3.13103 -3.14068 0.00706 0.00180 -3.13365 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00012 0.00002 0.00011 0.00001 -0.00008 -0.00003 -0.00008 -0.00002 -0.00008 -0.00008 0.00002 0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00011 0.00009 0.00002 0.00001 0.00007 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00002 -0.00017 -0.00006 0.00006 0.00006 -0.00001 -0.00004 -0.00006 -0.00006 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0.00003 -0.00002 0.00001 0.00001 0.00005 0.00006 0.00005 0.00005 0.00005 0.00004 0.00003 0.00004 0.00003 0.00012 0.00019 0.00010 0.00016 -0.00008 -0.00017 -0.00005 -0.00014 -0.00005 -0.00003 -0.00012 -0.00009 -0.00004 -0.00003 0.00005 0.00006 0.00001 -0.00003 -0.00001 -0.00006 0.00003 0.00008 0.00002 0.00006 3.08686 3.09839 3.56295 3.51891 2.80550 2.78757 2.80859 1.96837 2.62694 1.91979 1.91984 2.91491 2.91302 2.10905 2.92583 2.09228 2.09172 2.92366 2.08873 2.09889 2.90902 2.09327 2.09180 2.09088 2.09148 2.10437 2.08457 2.65704 2.65872 2.65670 2.06905 2.65443 2.06798 2.69884 2.07124 2.70219 2.07131 2.10592 1.82219 1.90980 1.95857 1.86419 1.77560 1.96125 1.98218 1.85433 1.92767 2.11096 2.11028 2.06188 1.93810 1.82292 1.89243 2.01850 1.89937 1.88793 1.92685 1.91946 1.90341 1.90740 1.93439 1.87157 1.92192 1.92110 1.91560 1.92943 1.90793 1.86706 1.92025 1.93740 1.91212 1.90732 1.90671 1.87939 2.00388 1.83964 1.89042 1.90407 1.93256 1.88814 1.95071 1.90146 1.83082 1.92017 1.95806 1.89973 2.06387 2.07789 2.14112 2.06983 2.09215 2.12100 2.06914 2.10278 2.11120 2.10342 2.08931 2.09046 2.10401 2.08935 2.08982 2.10340 2.10096 2.07881 0.56229 2.68477 -1.74761 0.37487 2.54899 -1.61171 -2.47500 0.64097 -0.16812 2.94785 1.88766 -1.27955 -1.00185 3.09414 1.08409 1.00792 -1.11768 3.13383 1.59101 -2.59636 -0.57872 -0.49004 1.60577 -2.65977 3.13151 -0.00380 0.00278 -3.13254 0.97587 -1.13028 3.10516 3.04879 0.94265 -1.10510 -1.10591 3.07113 1.02338 0.85434 -1.20545 3.00164 -1.28106 2.94234 0.86624 2.86755 0.80776 -1.26834 -0.96158 -3.09311 1.13960 1.15175 -0.97977 -3.03025 -3.07251 1.07915 -0.97132 0.95664 3.07006 -1.13979 3.08323 -1.08654 0.98679 -1.14916 0.96426 3.03759 -0.97891 1.13588 -3.02979 -3.11026 -0.99547 1.12204 1.12079 -3.04760 -0.93009 3.11983 -0.00068 0.00485 -3.11566 -3.12004 0.00910 -0.00526 3.12387 0.00170 -3.13682 3.12185 -0.01668 -0.00089 3.13983 -3.12996 0.01076 3.14024 -0.00755 -0.00442 3.13097 -3.14065 0.00714 0.00182 -3.13358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.006549 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 3 4 5 13 7 12 11 30 18 35 36 8 11 19 9 20 21 10 22 23 12 24 25 26 27 28 29 14 15 16 31 17 32 18 33 18 34 1.6335 1.6396 1.8854 1.8621 1.4846 1.4751 1.4862 1.0416 1.3901 1.0159 1.0159 1.5425 1.5415 1.1161 1.5483 1.1072 1.1069 1.5471 1.1053 1.1107 1.5394 1.1077 1.1069 1.1064 1.1068 1.1136 1.1031 1.406 1.4069 1.4059 1.0949 1.4047 1.0943 1.4282 1.0961 1.4299 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 7 1 1 11 18 18 35 2 2 2 8 8 11 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 12 12 24 5 5 5 7 7 26 2 2 2 10 10 28 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 1 1 1 1 1 2 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 13 5 13 13 12 11 30 30 35 36 36 8 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 120.6559 104.4027 109.4332 112.2215 106.8067 101.7308 112.3717 113.5726 106.2485 110.451 120.9494 120.9098 118.137 111.0483 104.4441 108.4287 115.6478 108.8267 108.172 110.4029 109.9773 109.0549 109.2846 110.8335 107.2328 110.1162 110.0701 109.7571 110.5486 109.3172 106.9749 110.0227 111.0053 109.5567 109.2795 109.2476 107.6808 114.8108 105.4065 108.3141 109.0957 110.7278 108.1815 111.7686 108.9454 104.8979 110.0168 112.1883 108.8473 118.2481 119.0586 122.676 118.5938 119.8696 121.5253 118.5534 120.4825 120.9602 120.5169 119.7077 119.7752 120.5514 119.711 119.7376 120.5164 120.3761 119.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 5 5 12 12 12 7 7 7 1 1 1 30 30 30 35 35 36 36 2 2 2 11 11 11 19 19 19 2 2 2 8 8 8 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 15 15 1 1 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 13 13 13 13 13 13 7 7 7 12 12 12 11 11 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 30 11 30 11 30 14 15 14 15 14 15 8 11 19 10 28 29 7 26 27 7 26 27 16 17 16 17 9 20 21 9 20 21 9 20 21 5 26 27 5 26 27 5 26 27 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 2 28 29 2 28 29 2 28 29 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 6 17 6 17 6 16 6 32.2275 153.8447 -100.116 21.5012 146.0658 -92.317 -141.7009 36.8294 -9.5278 169.0025 108.2608 -73.209 -57.3935 177.2934 62.1247 57.7465 -64.0408 179.5518 91.1748 -148.7432 -33.1399 -28.0687 92.0134 -152.3834 179.4306 -0.2122 0.1572 -179.4856 55.9065 -64.7667 177.9071 174.6738 54.0006 -63.3256 -63.3736 175.9532 58.627 48.9488 -69.0704 171.9788 -73.401 168.5798 49.629 164.2975 46.2783 -72.6725 -55.0914 -177.2179 65.2983 65.995 -56.1316 -173.6153 -176.0376 61.8358 -55.6479 54.8132 175.9015 -65.3054 176.6561 -62.2556 56.5376 -65.8412 55.247 174.0402 -56.0905 65.0777 -173.597 -178.2076 -57.0394 64.2859 64.2151 -174.6167 -53.2914 178.7462 -0.0496 0.2725 -178.5233 -178.7603 0.5309 -0.2985 178.9927 0.1007 -179.725 178.8757 -0.95 -0.0485 179.9006 -179.3362 0.6129 179.9218 -0.4308 -0.2525 179.3949 -179.9478 0.4043 0.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 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0.26920 0.47805 0.18196 0.50710 0.21161 0.51094 0.22649 0.51785 0.24468 0.51782 0.24519 0.50176 0.19308 0.50174 0.19281 -3.8103 2.7770 -1.6158 4.9841 -63.1230 -125.0771 -111.4560 -5.0333 5.4020 5.2627 36.7624 -25.1917 -11.5706 -5.0333 5.4020 5.2627 -245.5761 -53.6463 -73.5480 -11.2480 24.7945 -45.5937 -27.3531 -2.4729 -21.4186 -17.6934 -5376.8847 -789.3856 -837.3267 -219.9827 81.7110 22.7609 -3.1447 -29.0345 31.9894 -1377.9474 -1219.9786 -274.3873 50.6425 -58.0755 10.1585 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 0 252.20499999999987 AuxInfo=1/0/N:9,10,8,16,17,14,15,12,11,18,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,15.1,16.1/rA:36SOO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s7;s8;s9;s5s7;s2s10;s1;s13;s13;s14;s15;s6s16s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168745 0.000000 1.633513 4.913031 0.000000 1.639604 4.307361 2.843925 0.000000 1.885374 2.787109 2.784797 2.929350 0.000000 6.055943 9.250313 6.771307 6.706097 6.721242 0.000000 3.657615 1.484598 3.930800 4.043604 2.551038 9.252372 0.000000 3.592471 2.495661 3.756331 3.491872 3.272089 9.570923 1.542516 0.000000 4.992261 2.934652 5.263273 4.547799 4.602135 10.880712 2.538053 1.548281 0.000000 5.381573 2.495985 6.050296 4.793530 4.721331 10.858793 2.941327 2.537418 1.547138 0.000000 2.829237 2.392067 3.006937 3.807155 1.486205 8.034582 1.541516 2.610372 3.951253 4.347939 0.000000 5.375146 1.475116 6.099832 5.171787 4.207278 10.538466 2.459076 2.928660 2.528685 1.539384 3.750311 0.000000 1.862078 5.512436 2.856520 2.814460 2.906807 4.194114 5.259890 5.408712 6.768102 6.958200 4.179779 6.796446 0.000000 2.814711 6.133646 4.041416 3.028686 3.853290 3.729936 6.126524 6.149831 7.342225 7.336040 5.250207 7.279124 1.406043 0.000000 2.826970 6.264621 3.223986 4.108928 3.490867 3.729310 5.895977 6.249356 7.705300 7.981602 4.565502 7.655956 1.406944 2.468297 0.000000 4.126226 7.355242 5.189727 4.423582 5.013307 2.447092 7.411580 7.529583 8.730206 8.665850 6.428069 8.527242 2.417748 1.405866 2.838926 0.000000 4.133288 7.463239 4.581896 5.220483 4.739464 2.446934 7.221111 7.609624 9.035861 9.216514 5.881683 8.849184 2.416979 2.837899 1.404657 2.463977 0.000000 4.665862 7.961312 5.427981 5.365553 5.395147 1.390108 7.906192 8.187780 9.509623 9.538219 6.712389 9.255328 2.804007 2.460731 2.461662 1.428161 1.429947 0.000000 4.635342 2.120657 4.646868 5.111895 3.466242 10.162532 1.116056 2.176245 2.795207 3.331458 2.166784 2.717681 6.219825 7.168537 6.715034 8.426940 8.043981 8.830424 0.000000 2.866974 2.792006 3.340638 2.441354 2.962648 8.792057 2.184534 1.107188 2.180672 2.819664 2.830512 3.352866 4.652072 5.243246 5.657016 6.642611 6.972004 7.413004 3.097461 0.000000 3.773024 3.442531 3.450283 3.868288 3.728266 9.810160 2.172418 1.106890 2.200319 3.507176 2.886340 3.925508 5.623782 6.501695 6.329665 7.867721 7.725134 8.421839 2.487096 1.782473 0.000000 5.335934 3.935207 5.547100 4.639075 5.301995 11.231419 3.499180 2.189388 1.105305 2.194494 4.781086 3.494875 7.120458 7.598366 8.138895 9.000114 9.458869 9.860889 3.809450 2.493931 2.553901 0.000000 5.777507 3.353833 5.845601 5.529751 5.216562 11.707096 2.824649 2.189380 1.110681 2.182687 4.291601 2.812678 7.574804 8.261827 8.393376 9.640712 9.752158 10.331958 2.622700 3.097963 2.512532 1.781050 0.000000 6.470756 3.441876 7.115362 5.790949 5.816278 11.895497 3.938575 3.509434 2.202109 1.107710 5.397469 2.173190 8.037556 8.354688 9.081927 9.672876 10.305163 10.588290 4.139226 3.842142 4.367471 2.565748 2.505158 0.000000 4.992385 2.780720 5.882198 4.146377 4.558989 10.227662 3.357253 2.817417 2.182994 1.106931 4.534096 2.172198 6.446441 6.641095 7.590893 7.951317 8.757597 8.933325 4.023402 2.647841 3.839375 2.506915 3.095643 1.788049 0.000000 3.700979 2.693756 3.850972 4.792975 2.075270 8.256136 2.171741 3.533806 4.708445 4.953964 1.106445 4.046940 4.740280 5.835894 4.890171 6.880927 6.099483 7.009198 2.398862 3.872346 3.809036 5.641369 4.884914 5.936315 5.241914 0.000000 2.783346 3.375195 2.340396 3.934901 2.113639 8.083382 2.192916 2.811591 4.278492 4.996839 1.106768 4.616786 4.191330 5.407900 4.423239 6.574797 5.792118 6.753891 2.597387 3.051991 2.651184 4.965492 4.549172 6.032689 5.202238 1.792585 0.000000 6.116652 2.117234 6.629778 6.071319 4.843663 11.365363 2.737966 3.348492 2.816006 2.187082 4.084002 1.113585 7.591520 8.196036 8.333928 9.441342 9.559707 10.077890 2.520711 4.042618 4.158690 3.833564 2.643216 2.494950 3.096372 4.203133 4.867693 0.000000 5.893960 2.056578 6.821775 5.614949 4.649042 10.595920 3.368682 3.910526 3.505143 2.206610 4.447491 1.103106 7.112343 7.440649 8.000805 8.604044 9.090659 9.376999 3.690009 4.145419 4.954524 4.362740 3.845619 2.569076 2.499157 4.626237 5.419898 1.802936 0.000000 2.395526 2.286447 3.607794 2.881325 1.041607 6.970860 2.595269 3.281566 4.362126 4.158907 2.091779 3.609299 3.316856 3.923774 4.126647 5.096619 5.252742 5.677716 3.599066 2.878155 4.004902 5.077073 5.071997 5.221592 3.874745 2.600114 2.950352 4.401339 3.874378 0.000000 2.915669 5.895624 4.304935 2.515022 4.006955 4.630233 5.992389 5.833302 6.865833 6.771073 5.375935 6.878020 2.170058 1.094895 3.449805 2.187453 3.932252 3.462678 7.085457 4.832592 6.279900 7.027738 7.859553 7.731864 5.968795 6.075712 5.618438 7.865801 7.000783 3.858199 0.000000 2.947129 6.138279 2.859184 4.468009 3.379018 4.623149 5.578705 6.026229 7.542153 7.959194 4.140810 7.568754 2.176949 3.453527 1.094328 3.933020 2.179948 3.459526 6.263257 5.603088 5.974143 8.031557 8.110092 9.066742 7.713652 4.372958 3.824051 8.122167 8.017720 4.218426 4.341403 0.000000 4.983678 8.013173 6.134230 4.992876 5.871906 2.689632 8.190164 8.237277 9.331613 9.158092 7.319608 9.085452 3.414044 2.169115 3.934964 1.096054 3.458535 2.189902 9.240522 7.290098 8.641050 9.542049 10.295262 10.110800 8.352052 7.794543 7.530035 10.056493 9.071703 5.812624 2.521654 5.029027 0.000000 4.994944 8.188212 5.207590 6.209612 5.454181 2.688003 7.883308 8.367437 9.834474 10.066201 6.454648 9.615589 3.413647 3.933979 2.168093 3.458036 1.096088 2.191132 8.614921 7.817040 8.411104 10.299367 10.480377 11.163386 9.676642 6.540641 6.289554 10.252788 9.876726 6.053820 5.028288 2.510932 4.366261 0.000000 6.636709 9.811024 7.186567 7.450935 7.213805 1.015910 9.750482 10.149745 11.514127 11.545193 8.442343 11.152134 4.795614 4.557160 4.056917 3.372606 2.660458 2.101675 10.598494 9.435906 10.330092 11.905917 12.287011 12.601242 10.975426 8.573804 8.431479 11.921965 11.236803 7.555634 5.524324 4.782410 3.702899 2.467639 0.000000 6.634393 9.753672 7.474026 7.077574 7.344146 1.015936 9.851686 10.108191 11.346844 11.240121 8.720157 10.973803 4.796627 4.058929 4.557374 2.661464 3.372802 2.101297 10.807547 9.267077 10.406759 11.652460 12.225375 12.242198 10.532990 8.982974 8.828850 11.855568 10.962863 7.480128 4.792945 5.518931 2.470365 3.701381 1.742881 0.000000 0.9710022 0.1588252 0.1568931 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= 215 215 215 215 215 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 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= 11026 NPrTT= 55046 LenC2= 9425 LenP2D= 29609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.25D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1199.37332891729 -1199.40646465704 -0.033135739751 -1199.80289771480 -0.396433057762 -1199.90780197390 -0.104904259100 -1199.96766381114 -0.059861837236 -1199.97146910902 -0.003805297888 -1199.97187869863 -0.000409589609 -1199.97204863886 -0.000169940231 -1199.97205499265 -0.000006353785 -1199.97205609228 -0.000001099636 -1199.97237406636 -0.000317974077 -1199.97237469484 -0.000000628476 -1199.97237446216 0.000000232675 -1199.97237478993 -0.000000327768 -1199.97237479487 -0.000000004937 -1199.97237479564 -0.000000000771 -1199.97237479577 -0.000000000129 -1199.97237479579 -0.000000000024 -1199.97237479581 -0.000000000015 -1199.97237480 19 1.196737020442e+03 -5.875963184016e+03 1.950287515267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49909837e+00 1.09255453e+00 -6.35688504e-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 16 8 8 8 7 7 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 -0.023395703 0.107776116 -0.021400118 -0.014954590 0.009138443 -0.003148398 0.005977023 -0.068857085 0.162342234 0.059263584 -0.096438789 -0.138238643 0.029475778 0.037491193 0.011867967 0.004403278 -0.005067674 0.003135241 -0.009901377 -0.002005391 0.005702752 -0.005454739 -0.007961746 -0.001130972 0.003763411 -0.008297498 -0.001662817 0.003263640 -0.000981106 -0.007284395 0.001356390 0.006823336 0.018465764 -0.000192458 0.007266354 -0.011334393 -0.058063220 0.017183222 -0.015386086 0.013751737 -0.008722558 -0.010389737 0.007272461 0.001872845 0.014513417 -0.004456732 0.003099658 0.004888504 -0.000618316 -0.001684453 -0.003740252 -0.012020613 0.006255512 -0.006377169 -0.000856095 -0.002863883 0.003858832 0.002991359 0.003756096 0.003635689 0.000793091 0.000585153 0.002628395 0.000180693 0.000275152 0.000036122 0.001927906 0.001852372 0.001885740 0.002537268 0.001434030 -0.000149870 -0.000780772 0.000978428 0.001567605 0.001519162 -0.006247443 -0.002811064 -0.002068799 0.002626554 -0.007961444 0.007278794 0.000066290 0.001183834 0.008057399 -0.000660332 -0.001823437 -0.006767255 -0.005053639 -0.000761033 0.000119830 0.000729492 0.002532297 0.000833722 -0.000390679 -0.000394313 -0.002969322 -0.000995171 -0.005653043 -0.003955154 0.003320875 0.003984379 -0.005293948 0.006305452 0.008800066 -0.003017433 -0.002609126 -0.011381653 0.162342234 0.028061506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.04394518488 -1200.04397775062 -0.000032565733 -1200.04397652011 0.000001230503 -1200.04397788606 -0.000001365946 -1200.04397791793 -0.000000031871 -1200.04397792733 -0.000000009394 -1200.04397792957 -0.000000002246 -1200.04397792962 -0.000000000048 -1200.04397792963 -0.000000000009 -1200.04397793 9 1.195059425925e+03 -5.787160583688e+03 1.907292718070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.284920 -18.757382 -18.751204 -18.749993 -14.027861 -14.017986 -9.973080 -9.944815 -9.942287 -9.937220 -9.928081 -9.926471 -9.925281 -9.919676 -9.918879 -9.890447 -9.890206 -9.881426 -7.875919 -5.895724 -5.894206 -5.893045 -0.958397 -0.926918 -0.863437 -0.861468 -0.816650 -0.786748 -0.716050 -0.704102 -0.695870 -0.689601 -0.634794 -0.603912 -0.578057 -0.570795 -0.550485 -0.539072 -0.496930 -0.495956 -0.492548 -0.471117 -0.440295 -0.434093 -0.419627 -0.412834 -0.408935 -0.398646 -0.397597 -0.393550 -0.388285 -0.375804 -0.370835 -0.360837 -0.359476 -0.336611 -0.333687 -0.322317 -0.316722 -0.302579 -0.294414 -0.284535 -0.282103 -0.253970 -0.251306 -0.242639 -0.235361 -0.228248 -0.224787 -0.207965 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1.063117 1.088846 1.106657 1.114075 1.117497 1.145049 1.161589 1.172841 1.192417 1.201465 1.216740 1.278766 1.298928 1.333285 1.374208 1.381331 1.391112 1.440242 1.457886 1.478755 1.610217 1.757008 5.076583 5.145992 5.198199 7.396279 22.263693 22.447411 22.520124 22.546089 22.559461 22.591777 22.613800 22.640230 22.666065 22.682579 22.691218 22.760922 31.457692 31.473990 41.444274 41.464013 41.549163 191.640948 121.098240 29.117995 29.119181 29.119039 22.046868 22.047657 15.958135 15.959668 15.953285 15.959386 15.955029 15.954919 15.956890 15.955154 15.955183 15.957999 15.958073 15.956629 18.407366 17.469829 17.475539 17.476534 2.545822 2.417293 2.835544 1.855141 1.971865 1.610284 1.477518 1.816811 1.617372 1.671114 2.011657 1.875785 1.417463 1.511173 1.771770 1.653017 1.256490 1.217613 1.389644 1.654976 1.762695 1.470700 1.512385 1.529141 1.343489 1.221717 1.344026 1.215478 1.381896 1.260748 2.093017 1.688141 1.096817 1.254614 1.402343 1.381373 1.484283 1.243653 1.292428 1.242935 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2.980677 3.131836 2.980027 3.196936 2.983021 3.051100 3.108932 3.007063 2.773703 2.608469 2.610514 2.733715 2.731282 2.809946 2.704220 2.724834 2.840682 2.695470 3.123464 3.138372 2.743191 3.433293 2.950170 3.402084 3.814633 3.151152 3.823732 4.566895 5.219306 13.844008 13.874061 13.829111 29.760513 57.409249 57.413524 57.408791 57.414868 57.406759 57.402351 57.392542 57.388459 57.382281 57.380573 57.395493 57.383182 80.073490 80.071055 105.855333 105.852577 105.845598 495.395303 1.195059425925D+03 PT5531.300S Tue Dec 5 21:48:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N N 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 1.066286 -0.270723 -0.561850 -0.581958 -0.565738 -0.662600 0.023734 -0.420510 -0.432145 -0.378660 -0.440361 -0.315334 -0.086427 -0.247751 -0.179070 -0.387129 -0.392431 0.488878 0.185737 0.260853 0.213973 0.223599 0.193760 0.198202 0.212369 0.235498 0.254650 0.182788 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28492 -18.75738 -18.75120 -18.74999 -14.02786 -14.01799 -9.97308 -9.94481 -9.94229 -9.93722 -9.92808 -9.92647 -9.92528 -9.91968 -9.91888 -9.89045 -9.89021 -9.88143 -7.87592 -5.89572 -5.89421 -5.89305 -0.95840 -0.92692 -0.86344 -0.86147 -0.81665 -0.78675 -0.71605 -0.70410 -0.69587 -0.68960 -0.63479 -0.60391 -0.57806 -0.57079 -0.55049 -0.53907 -0.49693 -0.49596 -0.49255 -0.47112 -0.44030 -0.43409 -0.41963 -0.41283 -0.40894 -0.39865 -0.39760 -0.39355 -0.38828 -0.37580 -0.37084 -0.36084 -0.35948 -0.33661 -0.33369 -0.32232 -0.31672 -0.30258 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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 0.74106 1.22734 0.97817 1.00476 1.14354 0.60141 1.79800 1.79593 1.79633 0.20962 0.20988 0.20799 0.70561 0.67897 0.70300 0.54416 0.47618 0.28101 1.13239 0.85939 0.94211 0.91656 1.08499 1.22444 1.09965 0.31809 0.42099 0.28969 1.13286 0.85892 0.97738 1.01987 1.23783 1.15027 0.87467 0.51214 0.46103 0.32066 1.13285 0.85892 0.97726 1.01208 1.20333 1.12167 0.93788 0.49443 0.45010 0.36140 1.15979 0.83047 0.86430 0.85087 1.05775 0.87885 0.97728 0.35809 0.29955 0.18740 1.15902 0.83141 0.81133 0.75786 0.97274 1.18752 0.99646 0.21812 0.51387 0.24045 1.17448 0.81405 0.74459 0.53705 0.91340 0.83749 0.78242 0.07345 0.06032 0.05032 1.17425 0.81422 0.72176 0.62648 0.89114 0.86381 0.92097 0.10328 0.09288 0.19685 1.17430 0.81426 0.72207 0.63047 0.87577 0.90376 0.87460 0.11864 0.20206 0.10293 1.17428 0.81429 0.72574 0.60769 0.92279 0.85560 0.88625 0.19230 0.05203 0.14573 1.17431 0.81414 0.73125 0.67460 0.81221 0.96468 0.86505 0.05953 0.24320 0.12870 1.17444 0.81418 0.74655 0.60696 0.75231 0.92194 0.90158 0.10103 0.12534 0.15865 1.17437 0.81398 0.74513 0.56532 0.78131 0.88071 0.93360 -0.05413 0.21040 -0.00937 1.17440 0.81406 0.75584 0.54349 0.91533 0.77426 0.92096 0.02934 0.21027 0.10236 1.17440 0.81407 0.75763 0.52661 0.90189 0.76472 0.94213 -0.00147 0.16623 0.15164 1.17431 0.81417 0.74537 0.53540 0.89869 0.82504 0.91032 0.12066 0.23542 0.12883 1.17432 0.81417 0.74618 0.53554 0.90702 0.82831 0.89755 0.14482 0.25685 0.08496 1.17447 0.81413 0.77319 0.30608 0.82806 0.78278 0.93758 -0.04883 0.13479 -0.21525 0.51459 0.30260 0.50703 0.24808 0.51170 0.27430 0.51473 0.26046 0.51311 0.29942 0.51197 0.29259 0.51135 0.26976 0.50901 0.23968 0.50205 0.23210 0.51382 0.30778 0.51718 0.26627 0.48298 0.19188 0.50651 0.20736 0.50921 0.22237 0.51368 0.25728 0.51367 0.25800 0.49425 0.19264 0.49424 0.19255 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 S O O O N N 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 0.897045 -0.288298 -0.545622 -0.549920 -0.464342 -0.688786 0.012432 -0.405656 -0.418855 -0.376715 -0.467663 -0.302974 -0.041334 -0.240301 -0.197846 -0.388226 -0.389710 0.512990 0.182808 0.244890 0.213996 0.224809 0.187464 0.195437 0.218895 0.251302 0.265854 0.178400 0.216544 0.325135 0.286132 0.268425 0.229039 0.228331 0.313114 0.313208 0.00000 -1.34991245e+00 1.34483456e+00 -4.63952422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4311 3.4182 -1.1792 4.9847 -59.5040 -126.3296 -110.2238 -7.3473 6.0319 3.6583 39.1818 -27.6438 -11.5380 -7.3473 6.0319 3.6583 -241.3367 -54.3376 -60.4402 -9.8609 45.7473 -44.1827 -31.9676 1.4256 -18.2154 -8.8573 -5620.3782 -781.1197 -845.0288 -333.5048 74.1870 25.4685 -3.1290 -25.7163 23.7407 -1429.8929 -1249.4419 -277.0575 14.4304 -42.6209 7.2553 0 -1200.0439779 7.045E-9 9.607E-6 29.1306851,-20.5524823,-8.5782029,-5.4625478,4.4845974,2.7198407 C01 [X(C12H18N2O3S1)] -1.3499125 1.3448346 -0.4639524 @ 0.000038316 -0.000028025 -0.000010140 -0.000003829 0.000002074 0.000000777 0.000001628 -0.000001837 -0.000022672 -0.000009835 0.000008364 0.000010004 -0.000025629 -0.000002637 0.000001610 -0.000002798 0.000004043 0.000006690 -0.000004620 -0.000016125 0.000009071 -0.000001245 0.000000871 -0.000007443 0.000001667 0.000003133 -0.000011513 -0.000000327 0.000007522 -0.000003015 0.000024152 -0.000008936 0.000018835 0.000002965 0.000006626 0.000003737 -0.000032186 0.000014049 -0.000004390 0.000003393 0.000006104 -0.000002744 0.000007580 -0.000012993 0.000004356 -0.000000197 0.000007918 -0.000000132 -0.000004743 -0.000005115 0.000001319 0.000003385 0.000004049 0.000009003 0.000001558 -0.000008957 0.000001932 -0.000000922 0.000001168 -0.000008554 0.000002563 -0.000009544 -0.000012073 0.000000210 0.000002732 -0.000015617 0.000001229 -0.000002430 -0.000007974 -0.000001040 0.000008346 -0.000003666 -0.000001703 0.000012620 -0.000004877 0.000000726 -0.000011866 0.000007391 -0.000000513 -0.000011794 -0.000002648 -0.000000710 0.000001965 0.000005976 -0.000000015 0.000010485 0.000009551 0.000003965 0.000006286 0.000002197 -0.000000909 0.000011329 -0.000003929 0.000001383 -0.000012342 0.000002681 -0.000002459 0.000014666 0.000000736 0.000000862 -0.000009547 0.000008219 -0.000000819 -0.000001271 0.000011139 -0.000001082 0.000009071 0.000006162 252.20499999999987 AuxInfo=1/0/N:9,10,8,16,17,14,15,12,11,18,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,15.1,16.1/rA:36SOO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s7;s8;s9;s5s7;s2s10;s1;s13;s13;s14;s15;s6s16s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000220433 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:9,10,8,16,17,14,15,12,11,18,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,15.1,16.1/rA:36SOO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s7;s8;s9;s5s7;s2s10;s1;s13;s13;s14;s15;s6s16s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18335.inp" -scrdir="/scratch/" chk=000220433-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 000220433 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 32 16 16 16 14 14 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 31.9720718 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 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 0 2 2 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| 0.000190 0.000047 0.083524 0.028730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.7643975313 224 516 224 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 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 0 252.20499999999987 AuxInfo=1/0/N:9,10,8,16,17,14,15,12,11,18,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,15.1,16.1/rA:36SOO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s7;s8;s9;s5s7;s2s10;s1;s13;s13;s14;s15;s6s16s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168745 0.000000 1.633513 4.913031 0.000000 1.639604 4.307361 2.843925 0.000000 1.885374 2.787109 2.784797 2.929350 0.000000 6.055944 9.250314 6.771308 6.706098 6.721242 0.000000 3.657616 1.484599 3.930800 4.043604 2.551038 9.252372 0.000000 3.592471 2.495662 3.756331 3.491871 3.272089 9.570923 1.542516 0.000000 4.992262 2.934652 5.263274 4.547799 4.602136 10.880712 2.538053 1.548282 0.000000 5.381573 2.495985 6.050296 4.793529 4.721331 10.858794 2.941327 2.537418 1.547137 0.000000 2.829237 2.392066 3.006937 3.807155 1.486204 8.034583 1.541516 2.610372 3.951253 4.347939 0.000000 5.375146 1.475117 6.099833 5.171788 4.207279 10.538466 2.459077 2.928661 2.528685 1.539384 3.750311 0.000000 1.862078 5.512437 2.856521 2.814461 2.906807 4.194114 5.259891 5.408712 6.768103 6.958200 4.179779 6.796447 0.000000 2.814712 6.133646 4.041416 3.028687 3.853290 3.729936 6.126524 6.149832 7.342225 7.336041 5.250207 7.279124 1.406044 0.000000 2.826969 6.264621 3.223986 4.108928 3.490867 3.729310 5.895978 6.249356 7.705301 7.981602 4.565502 7.655956 1.406944 2.468297 0.000000 4.126227 7.355243 5.189728 4.423583 5.013307 2.447092 7.411581 7.529583 8.730206 8.665850 6.428070 8.527242 2.417748 1.405865 2.838927 0.000000 4.133287 7.463239 4.581896 5.220483 4.739463 2.446935 7.221111 7.609624 9.035861 9.216514 5.881682 8.849184 2.416978 2.837899 1.404657 2.463977 0.000000 4.665862 7.961313 5.427981 5.365553 5.395147 1.390109 7.906193 8.187780 9.509623 9.538220 6.712390 9.255329 2.804007 2.460731 2.461662 1.428162 1.429947 0.000000 4.635342 2.120657 4.646868 5.111895 3.466242 10.162533 1.116056 2.176245 2.795207 3.331458 2.166784 2.717681 6.219825 7.168537 6.715035 8.426941 8.043981 8.830425 0.000000 2.866974 2.792006 3.340638 2.441354 2.962648 8.792057 2.184534 1.107187 2.180673 2.819664 2.830512 3.352866 4.652072 5.243247 5.657015 6.642612 6.972004 7.413004 3.097461 0.000000 3.773024 3.442532 3.450283 3.868288 3.728266 9.810160 2.172418 1.106890 2.200320 3.507177 2.886340 3.925509 5.623782 6.501695 6.329666 7.867722 7.725133 8.421839 2.487096 1.782473 0.000000 5.335934 3.935208 5.547100 4.639075 5.301995 11.231420 3.499180 2.189388 1.105305 2.194494 4.781086 3.494876 7.120458 7.598366 8.138895 9.000114 9.458869 9.860890 3.809450 2.493932 2.553902 0.000000 5.777508 3.353834 5.845601 5.529751 5.216563 11.707097 2.824649 2.189380 1.110681 2.182687 4.291601 2.812679 7.574805 8.261828 8.393377 9.640713 9.752158 10.331959 2.622700 3.097963 2.512532 1.781050 0.000000 6.470756 3.441876 7.115362 5.790949 5.816278 11.895498 3.938575 3.509435 2.202109 1.107711 5.397469 2.173190 8.037557 8.354689 9.081928 9.672876 10.305163 10.588291 4.139226 3.842142 4.367471 2.565748 2.505159 0.000000 4.992385 2.780720 5.882198 4.146376 4.558989 10.227662 3.357253 2.817417 2.182994 1.106931 4.534095 2.172198 6.446441 6.641095 7.590893 7.951317 8.757596 8.933325 4.023402 2.647841 3.839376 2.506916 3.095643 1.788050 0.000000 3.700978 2.693755 3.850972 4.792975 2.075270 8.256136 2.171740 3.533805 4.708444 4.953964 1.106445 4.046939 4.740280 5.835894 4.890171 6.880927 6.099483 7.009198 2.398862 3.872345 3.809035 5.641369 4.884914 5.936315 5.241914 0.000000 2.783346 3.375195 2.340396 3.934901 2.113639 8.083383 2.192916 2.811591 4.278493 4.996839 1.106768 4.616786 4.191330 5.407900 4.423240 6.574798 5.792118 6.753891 2.597387 3.051991 2.651183 4.965492 4.549172 6.032690 5.202238 1.792585 0.000000 6.116652 2.117234 6.629778 6.071320 4.843664 11.365363 2.737966 3.348492 2.816006 2.187082 4.084002 1.113585 7.591521 8.196036 8.333928 9.441342 9.559707 10.077891 2.520711 4.042619 4.158690 3.833565 2.643217 2.494951 3.096373 4.203133 4.867693 0.000000 5.893960 2.056577 6.821775 5.614948 4.649042 10.595920 3.368682 3.910526 3.505142 2.206611 4.447490 1.103105 7.112344 7.440649 8.000805 8.604044 9.090658 9.376999 3.690008 4.145418 4.954524 4.362740 3.845619 2.569076 2.499157 4.626237 5.419898 1.802936 0.000000 2.395527 2.286446 3.607794 2.881325 1.041607 6.970860 2.595269 3.281566 4.362126 4.158907 2.091779 3.609299 3.316857 3.923774 4.126648 5.096619 5.252742 5.677716 3.599066 2.878155 4.004903 5.077073 5.071997 5.221592 3.874744 2.600112 2.950352 4.401339 3.874377 0.000000 2.915670 5.895624 4.304935 2.515023 4.006956 4.630233 5.992389 5.833302 6.865833 6.771074 5.375935 6.878021 2.170059 1.094895 3.449805 2.187453 3.932252 3.462678 7.085457 4.832593 6.279901 7.027739 7.859554 7.731865 5.968795 6.075712 5.618439 7.865802 7.000783 3.858200 0.000000 2.947129 6.138279 2.859184 4.468010 3.379018 4.623150 5.578705 6.026229 7.542153 7.959194 4.140811 7.568755 2.176949 3.453528 1.094329 3.933021 2.179948 3.459526 6.263257 5.603088 5.974143 8.031557 8.110092 9.066742 7.713652 4.372958 3.824051 8.122167 8.017720 4.218426 4.341404 0.000000 4.983678 8.013172 6.134230 4.992877 5.871906 2.689633 8.190163 8.237277 9.331613 9.158092 7.319607 9.085452 3.414044 2.169115 3.934964 1.096054 3.458534 2.189902 9.240522 7.290098 8.641050 9.542049 10.295262 10.110800 8.352051 7.794543 7.530035 10.056493 9.071702 5.812625 2.521654 5.029027 0.000000 4.994944 8.188212 5.207591 6.209613 5.454181 2.688003 7.883309 8.367437 9.834475 10.066201 6.454648 9.615589 3.413647 3.933979 2.168093 3.458036 1.096089 2.191131 8.614922 7.817040 8.411105 10.299367 10.480378 11.163387 9.676642 6.540641 6.289555 10.252788 9.876725 6.053820 5.028288 2.510933 4.366260 0.000000 6.636709 9.811024 7.186567 7.450936 7.213805 1.015910 9.750482 10.149745 11.514127 11.545193 8.442343 11.152134 4.795613 4.557160 4.056917 3.372606 2.660457 2.101674 10.598494 9.435905 10.330091 11.905917 12.287011 12.601242 10.975425 8.573804 8.431479 11.921965 11.236802 7.555634 5.524324 4.782410 3.702899 2.467638 0.000000 6.634393 9.753672 7.474026 7.077575 7.344146 1.015935 9.851686 10.108191 11.346845 11.240121 8.720157 10.973803 4.796627 4.058929 4.557374 2.661464 3.372802 2.101297 10.807547 9.267077 10.406759 11.652460 12.225376 12.242199 10.532990 8.982973 8.828851 11.855568 10.962862 7.480129 4.792945 5.518931 2.470366 3.701381 1.742881 0.000000 C12H18N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:9,10,8,16,17,14,15,12,11,18,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,15.1,16.1/rA:36SOO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s7;s8;s9;s5s7;s2s10;s1;s13;s13;s14;s15;s6s16s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9710020 0.1588252 0.1568931 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= 11026 NPrTT= 55046 LenC2= 9425 LenP2D= 29609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.25D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1199.40396497959 -1199.06972323097 0.334241748617 -1199.20224142409 -0.132518193125 -1199.34621150802 -0.143970083927 -1200.00415632014 -0.657944812118 -1199.95854821853 0.045608101608 -1199.93270037103 0.025847847497 -1200.04076754369 -0.108067172660 -1200.04393456525 -0.003167021560 -1200.04408444576 -0.000149880508 -1200.04410875932 -0.000024313554 -1200.04411235507 -0.000003595753 -1200.04394844691 0.000163908164 -1200.04394868653 -0.000000239620 -1200.04394875847 -0.000000071941 -1200.04394887463 -0.000000116168 -1200.04394893098 -0.000000056341 -1200.04394893273 -0.000000001756 -1200.04394893297 -0.000000000242 -1200.04394893301 -0.000000000039 -1200.04394893302 -0.000000000003 -1200.04394893 21 1.195059518746e+03 -5.787160506285e+03 1.907292641075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 25200 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= 1.09D-14 1.00D-09 XBig12= 4.35D+02 1.24D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.29D+02 4.27D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.66D-01 1.11D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.79D-04 1.89D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.95D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.82D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 8.80D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.598 -10.617 162.070 13.176 10.421 129.785 402.126 -22.141 370.565 36.886 36.606 266.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2288.300S Tue Dec 5 21:58:06 2017 -88.28492 -18.75737 -18.75120 -18.74999 -14.02787 -14.01798 -9.97308 -9.94481 -9.94229 -9.93722 -9.92808 -9.92648 -9.92528 -9.91968 -9.91888 -9.89045 -9.89020 -9.88143 -7.87592 -5.89572 -5.89420 -5.89304 -0.95840 -0.92691 -0.86344 -0.86147 -0.81665 -0.78675 -0.71605 -0.70410 -0.69587 -0.68960 -0.63480 -0.60391 -0.57806 -0.57080 -0.55049 -0.53907 -0.49693 -0.49596 -0.49255 -0.47112 -0.44029 -0.43409 -0.41962 -0.41283 -0.40894 -0.39864 -0.39759 -0.39355 -0.38829 -0.37581 -0.37084 -0.36084 -0.35948 -0.33661 -0.33369 -0.32232 -0.31672 -0.30258 -0.29442 -0.28454 -0.28210 -0.25397 -0.25130 -0.24264 -0.23536 -0.22825 -0.22479 -0.20796 -0.19892 -0.19193 -0.07398 -0.05601 -0.05140 0.00122 0.01352 0.02244 0.04528 0.05428 0.08989 0.09319 0.09673 0.10096 0.10481 0.10556 0.11859 0.12060 0.13146 0.14010 0.14104 0.14632 0.14772 0.15638 0.16642 0.16987 0.17655 0.18406 0.19026 0.20266 0.20409 0.20934 0.21190 0.21663 0.22453 0.23027 0.24139 0.25247 0.26438 0.26730 0.28532 0.29400 0.29482 0.30253 0.31688 0.32218 0.32506 0.32705 0.32950 0.33458 0.34320 0.34979 0.35730 0.37003 0.37676 0.38012 0.38389 0.38821 0.39116 0.40256 0.40659 0.41184 0.42117 0.42496 0.43216 0.45128 0.45392 0.45811 0.46865 0.47918 0.48510 0.49395 0.50105 0.52825 0.55354 0.56837 0.59127 0.60668 0.61033 0.61608 0.63165 0.64391 0.65165 0.66582 0.68783 0.71841 0.74710 0.76397 0.77951 0.78325 0.79486 0.81768 0.83211 0.84023 0.84734 0.87375 0.88107 0.89041 0.91039 0.91743 0.94023 0.94738 0.95106 0.96931 0.99273 1.00062 1.01363 1.02903 1.03132 1.05387 1.06311 1.08885 1.10666 1.11407 1.11750 1.14505 1.16159 1.17284 1.19242 1.20146 1.21672 1.27876 1.29892 1.33328 1.37420 1.38133 1.39110 1.44025 1.45788 1.47876 1.61022 1.75701 5.07660 5.14599 5.19819 7.39628 22.26369 22.44741 22.52012 22.54608 22.55946 22.59178 22.61380 22.64023 22.66606 22.68258 22.69122 22.76092 31.45769 31.47399 41.44428 41.46402 41.54917 191.64095 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 S O O O N N 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 0.897098 -0.288291 -0.545646 -0.549935 -0.464395 -0.688773 0.012436 -0.405670 -0.418871 -0.376667 -0.467563 -0.303023 -0.041312 -0.240308 -0.197879 -0.388233 -0.389686 0.512954 0.182804 0.244879 0.214002 0.224800 0.187449 0.195440 0.218877 0.251290 0.265824 0.178415 0.216565 0.325140 0.286141 0.268441 0.229048 0.228319 0.313116 0.313212 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 S O O O N N C C C C C C C C C C C C 0.897098 -0.288291 -0.545646 -0.549935 -0.139254 -0.062445 0.195241 0.053210 -0.006621 0.037650 0.049552 0.091956 -0.041312 0.045833 0.070562 -0.159185 -0.161367 0.512954 0.00000 1.36924010e+00 -5.32738701e-01 1.29896730e+00 2.60598379e+02 -1.06168596e+01 1.62070313e+02 1.31757459e+01 1.04210643e+01 1.29784843e+02 -29.8700 -6.2388 -0.7901 -0.0018 -0.0017 -0.0008 11.8417 27.9204 40.1083 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 -19.6318 27.8831 39.9543 48.2564 78.9673 102.8838 131.8023 151.9968 180.3729 226.0542 227.5979 238.9265 269.4468 293.5204 306.8176 323.6919 354.1418 356.6930 405.2317 405.8222 412.1972 413.1880 419.2973 430.5751 440.9437 483.9945 522.8313 532.6558 608.8811 614.0416 623.7787 719.7655 774.7639 789.0390 806.7592 811.5897 812.8906 831.8322 834.6043 837.1285 850.0917 903.6854 914.5069 947.2115 947.6692 957.2327 968.6403 983.2587 1006.2031 1021.5830 1024.5283 1054.5595 1055.5355 1088.4091 1100.8836 1123.0570 1129.7982 1162.4396 1182.8207 1184.0998 1229.3093 1251.1613 1258.8879 1286.8362 1298.8227 1312.7745 1320.2511 1324.3487 1337.1264 1344.3670 1355.6524 1373.4876 1376.7657 1399.3142 1427.7502 1433.3422 1448.4621 1458.7117 1461.0882 1472.8720 1489.9517 1587.4620 1615.5362 1648.5772 2911.9315 2933.0847 2964.6778 2985.5639 2987.1549 2995.9549 3041.7819 3048.4157 3053.7998 3056.9992 3071.0911 3133.3412 3135.6216 3161.6009 3167.2048 3335.0344 3564.1652 3703.3434 4.7024 3.7694 5.8513 4.3971 4.0181 4.6312 4.5972 6.4260 6.6182 2.5150 6.2889 5.3631 3.2468 5.5042 2.3857 3.4944 2.8936 3.9462 1.1398 2.5199 3.0161 2.9092 1.6436 3.1492 3.2901 5.9394 2.6606 1.9192 4.7751 3.6167 6.8821 2.9510 2.4361 10.1944 2.4233 4.0412 1.3013 2.1635 1.7690 1.8747 2.3393 1.9402 4.7534 1.6528 1.8353 2.0423 1.3393 4.7177 1.8247 1.5164 2.4164 2.2375 2.5384 2.4216 2.0544 2.1260 1.1952 1.2139 1.1690 1.3915 1.3269 1.2130 1.2927 1.2251 1.2970 1.2732 2.5407 1.2795 1.3651 1.4230 1.2858 1.3992 1.3166 5.5512 1.0773 3.6310 1.0913 1.0876 1.0868 1.0930 2.9519 7.4120 4.7802 1.2271 1.0828 1.0686 1.0655 1.0610 1.0605 1.0603 1.0958 1.1021 1.1023 1.1023 1.0968 1.0892 1.0889 1.0954 1.0962 1.0736 1.0452 1.1040 0.0011 0.0017 0.0055 0.0060 0.0148 0.0289 0.0471 0.0875 0.1269 0.0757 0.1919 0.1804 0.1389 0.2794 0.1323 0.2157 0.2138 0.2958 0.1103 0.2445 0.3019 0.2926 0.1702 0.3440 0.3769 0.8197 0.4285 0.3208 1.0430 0.8034 1.5777 0.9008 0.8616 3.7394 0.9293 1.5683 0.5066 0.8820 0.7260 0.7741 0.9960 0.9335 2.3422 0.8737 0.9711 1.1026 0.7404 2.6873 1.0885 0.9324 1.4944 1.4661 1.6663 1.6902 1.4669 1.5799 0.8988 0.9664 0.9636 1.1495 1.1814 1.1187 1.2070 1.1953 1.2891 1.2928 2.6093 1.3222 1.4380 1.5153 1.3922 1.5552 1.4704 6.4042 1.2939 4.3952 1.3489 1.3636 1.3669 1.3971 3.8610 11.0050 7.3507 1.9649 5.4096 5.4167 5.5177 5.5720 5.5753 5.6071 5.9739 6.0344 6.0567 6.0695 6.0947 6.3007 6.3080 6.4514 6.4786 7.0356 7.8229 8.9210 2.9669 0.4422 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