Gaussian 09 GINC-KIMIK2029 CBGUSER 000291984 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-468.inp" -scrdir="/scratch/" chk=000291984.chk nprocshared=4 mem=7GB #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 000291984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 5 13 13 14 14 32 33 6 7 8 11 12 20 9 21 22 10 23 24 10 25 26 27 28 13 14 29 15 16 17 30 18 31 19 34 19 35 36 1.4961 1.3682 1.2033 1.2188 1.3881 1.0101 1.012 1.558 1.5309 1.5397 1.5474 1.5086 1.1259 1.5386 1.1054 1.1075 1.5351 1.1088 1.1052 1.5398 1.1019 1.1051 1.1025 1.1047 1.5281 1.5262 1.1214 1.4022 1.4046 1.3984 1.0897 1.3961 1.0903 1.3976 1.0893 1.3994 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 14 32 1 1 1 6 6 7 5 5 5 11 11 12 5 5 5 9 9 21 5 5 5 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 6 6 6 13 13 14 6 6 15 1 1 2 3 3 4 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 13 32 33 33 6 7 8 7 8 8 11 12 20 12 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 29 14 29 29 15 16 16 2 11 11 4 11 11 17 30 30 18 31 31 19 34 34 19 35 35 18 36 36 111.3197 119.5977 122.5924 116.3792 104.1035 105.5798 106.041 118.3181 113.4685 108.2493 104.0113 114.6144 108.549 110.8698 109.39 109.2186 106.7221 111.6488 110.1751 110.7877 111.4173 106.1602 106.0432 109.3626 112.6975 110.6471 112.2002 105.9321 106.5143 111.4766 110.3808 111.5813 110.4532 106.4899 106.0486 111.5297 110.6231 111.5985 110.7184 106.3971 104.2841 112.1196 110.7005 111.7824 109.5681 108.3528 119.4007 121.0541 119.5406 121.3311 110.3399 128.3285 121.2346 123.523 115.2106 120.0995 120.2623 119.6378 120.1426 120.0002 119.8548 120.223 119.7583 120.0186 120.1902 119.8492 119.9606 119.8041 120.136 120.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 5 5 32 32 33 33 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 12 12 12 20 20 20 5 5 11 11 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 14 14 29 29 6 6 13 13 29 29 6 6 16 16 6 6 15 15 12 12 30 30 12 12 31 31 15 15 34 34 16 16 35 35 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 8 2 11 3 11 3 11 11 12 20 11 12 20 11 12 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 13 14 29 13 14 29 13 14 29 15 16 15 16 15 16 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 2 1 2 1 2 3 4 3 4 3 4 17 30 17 30 18 31 18 31 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 -18.9227 -144.2202 101.044 -174.8187 5.4268 -4.8405 177.1387 -170.6898 11.2894 24.1309 -97.0801 140.5324 140.872 19.6609 -102.7265 -90.684 148.105 25.7175 -110.8096 127.9958 10.2946 133.2393 12.0447 -105.6565 2.3938 -118.8008 123.498 126.1864 6.8489 -110.6908 -120.1578 120.5047 2.965 13.2899 -106.0476 136.4127 -21.1104 100.0092 -138.8642 102.5701 -136.3102 -15.1836 -136.922 -15.8023 105.3242 -122.7962 57.9912 119.8372 -59.3754 -0.7724 -179.985 -17.1588 -139.0912 102.7729 104.5821 -17.3504 -135.4862 -137.4686 100.5989 -17.5369 -23.7824 -145.4669 96.3226 94.7084 -26.9762 -145.1866 -147.2182 91.0972 -27.1132 25.4699 147.1104 -94.573 147.3361 -91.0234 27.2932 -94.4148 27.2256 145.5423 10.5055 -169.2272 -110.8383 69.429 129.0355 -50.6973 8.4565 -173.5736 125.1512 -56.8788 -114.0131 63.9568 -179.1946 0.5812 0.0301 179.8059 179.1514 -1.4125 -0.0602 179.376 0.0366 179.9407 -179.7406 0.1635 0.0237 -179.973 -179.4133 0.59 -0.0733 179.9091 -179.9771 0.0053 0.0431 -179.9393 -179.9602 0.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 10173 LenP2D= 33617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.35D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00317 0.00449 0.00604 0.00655 0.00785 0.01507 0.01803 0.01861 0.02035 0.02082 0.02092 0.02102 0.02105 0.02113 0.02116 0.02122 0.02123 0.02179 0.02939 0.03630 0.03989 0.04136 0.04292 0.04537 0.04705 0.04995 0.05066 0.05151 0.05329 0.05379 0.05497 0.05779 0.06013 0.06244 0.06603 0.06712 0.06864 0.07265 0.07274 0.08649 0.09326 0.10940 0.11068 0.11372 0.13100 0.15625 0.15885 0.15999 0.16000 0.16002 0.16005 0.16024 0.16146 0.18709 0.20574 0.21473 0.21995 0.22007 0.23560 0.24476 0.25079 0.25185 0.25487 0.26139 0.26774 0.27121 0.27716 0.28094 0.28763 0.29342 0.29889 0.31076 0.31259 0.31440 0.31679 0.32475 0.32758 0.32978 0.33097 0.33149 0.33162 0.33233 0.33439 0.33512 0.34835 0.34861 0.34884 0.34911 0.35004 0.41635 0.41690 0.45240 0.45628 0.45714 0.45925 0.46015 0.46419 0.47498 0.48767 0.86637 0.99910 RFO step: Lambda=-8.59880237D-08. 1 2 3 0.00150347 0.00000144 0.00000000 0.00002056 0.00002054 0.00002054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.90708 2.62075 2.36521 2.39039 2.59770 1.92655 1.93715 2.97212 2.91622 2.95967 2.92460 2.88574 2.08642 2.92112 2.09180 2.08275 2.93796 2.08863 2.08479 2.92912 2.08618 2.09082 2.08593 2.09229 2.90271 2.94881 2.08920 2.67887 2.68510 2.67153 2.07311 2.66765 2.07274 2.67032 2.07073 2.67366 2.07084 2.07046 1.91711 2.07593 2.10085 2.10119 1.80303 1.87297 1.87037 2.05308 2.00489 1.84804 1.79964 2.00408 1.89346 1.96590 1.89614 1.89991 1.83451 1.89374 1.94529 1.92068 1.99541 1.87264 1.84816 1.88890 1.95264 1.91671 1.97766 1.87827 1.79097 1.96595 1.92273 1.97595 1.92198 1.88543 1.80736 1.95945 1.92750 1.97615 1.91547 1.87792 1.83806 1.98576 1.95351 1.94670 1.88505 1.85412 2.08647 2.12964 2.06705 2.15077 1.91995 2.21242 2.16422 2.13366 1.98470 2.11173 2.08141 2.08999 2.10728 2.09643 2.07944 2.09547 2.09216 2.09555 2.09948 2.08958 2.09412 2.08537 2.09931 2.09850 -0.41382 -2.59471 1.71015 -2.98367 0.14903 -0.00264 -3.10745 -3.03516 0.14322 0.49946 -1.64557 2.50803 2.55841 0.41338 -1.71620 -1.53129 2.60687 0.47728 -1.62027 2.60874 0.55050 2.64174 0.58756 -1.47068 0.37310 -1.68108 2.54387 2.06144 0.00712 -2.05932 -2.22992 1.99895 -0.06749 0.06629 -1.98803 2.22871 -0.42259 1.71455 -2.46655 1.74768 -2.39837 -0.29628 -2.42924 -0.29209 1.80999 -2.05032 1.09829 2.17987 -0.95470 0.07576 -3.05881 -0.67009 -2.80064 1.37614 1.36574 -0.76482 -2.87122 -2.80883 1.34380 -0.76260 -0.47710 -2.61483 1.57255 1.55854 -0.57920 -2.67500 -2.62377 1.52169 -0.57412 0.70465 2.83125 -1.35339 2.82841 -1.32818 0.77037 -1.34211 0.78450 2.88304 0.18364 -2.96723 -1.97845 1.15386 2.27356 -0.87731 0.26891 -2.90874 2.34506 -0.83259 -1.88819 1.21735 -3.13439 -0.00405 0.00044 3.13078 3.13364 -0.01717 -0.00101 3.13137 -0.00014 3.13723 -3.13042 0.00695 0.00129 3.14065 -3.13117 0.00819 0.00039 3.13982 -3.13697 0.00246 -0.00097 -3.14040 -3.14033 0.00343 0.00002 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00007 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00045 -0.00038 -0.00048 -0.00056 -0.00049 -0.00035 -0.00044 -0.00036 0.00140 0.00136 0.00141 0.00164 0.00160 0.00166 0.00143 0.00139 0.00144 -0.00064 -0.00056 -0.00065 -0.00059 -0.00051 -0.00060 -0.00053 -0.00045 -0.00054 0.00016 -0.00004 0.00011 -0.00009 0.00000 -0.00020 0.00037 0.00025 0.00043 0.00031 0.00053 0.00041 -0.00003 0.00001 0.00021 0.00025 0.00009 0.00001 -0.00015 -0.00023 -0.00011 -0.00003 -0.00015 -0.00007 0.00000 -0.00003 0.00007 0.00004 -0.00006 0.00007 -0.00013 -0.00001 0.00011 -0.00001 0.00014 0.00001 0.00002 -0.00001 -0.00004 -0.00012 0.00010 0.00002 -0.00002 -0.00030 0.00007 -0.00017 0.00036 0.00004 -0.00002 0.00022 0.00000 -0.00003 -0.00004 0.00003 0.00000 -0.00007 -0.00003 0.00004 -0.00002 0.00006 0.00003 -0.00003 -0.00004 0.00000 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00005 0.00001 0.00017 -0.00009 0.00008 0.00010 0.00018 -0.00021 -0.00016 0.00007 0.00004 0.00011 0.00010 -0.00021 0.00002 -0.00005 0.00000 -0.00006 0.00006 -0.00011 -0.00005 0.00015 0.00007 0.00010 0.00007 -0.00025 0.00007 -0.00006 0.00009 -0.00009 -0.00017 0.00017 0.00001 -0.00002 -0.00004 0.00004 -0.00007 0.00016 -0.00003 -0.00007 -0.00009 -0.00005 -0.00028 0.00032 0.00018 -0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00009 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00016 0.00032 0.00010 0.00003 -0.00016 0.00067 -0.00019 -0.00025 -0.00112 -0.00015 0.00001 -0.00007 -0.00009 0.00008 0.00000 -0.00035 -0.00018 -0.00026 -0.00094 -0.00078 -0.00096 -0.00099 -0.00083 -0.00101 -0.00065 -0.00050 -0.00068 0.00080 0.00101 0.00098 0.00093 0.00114 0.00111 0.00058 0.00078 0.00075 0.00008 0.00040 0.00007 0.00013 0.00044 0.00011 -0.00005 0.00026 -0.00007 -0.00278 -0.00261 -0.00276 -0.00259 -0.00261 -0.00245 0.00045 0.00024 0.00044 0.00033 0.00012 0.00032 0.00041 0.00019 0.00040 -0.00033 -0.00052 -0.00041 -0.00030 -0.00049 -0.00038 -0.00050 -0.00069 -0.00058 -0.00008 0.00003 0.00002 -0.00004 0.00007 0.00006 0.00005 0.00017 0.00016 0.00001 -0.00018 -0.00006 -0.00026 -0.00028 -0.00047 -0.00036 0.00048 -0.00027 0.00057 0.00008 0.00092 0.00031 0.00042 0.00016 0.00026 -0.00028 -0.00027 -0.00012 -0.00011 -0.00007 0.00001 -0.00018 -0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00014 -0.00006 0.00009 0.00002 0.00007 0.00000 2.90710 2.62074 2.36517 2.39027 2.59780 1.92657 1.93713 2.97182 2.91629 2.95950 2.92496 2.88577 2.08640 2.92134 2.09180 2.08273 2.93792 2.08866 2.08479 2.92904 2.08615 2.09086 2.08591 2.09234 2.90274 2.94878 2.08917 2.67887 2.68515 2.67156 2.07311 2.66765 2.07273 2.67031 2.07074 2.67369 2.07084 2.07047 1.91716 2.07595 2.10102 2.10110 1.80312 1.87307 1.87056 2.05287 2.00473 1.84810 1.79968 2.00419 1.89355 1.96569 1.89616 1.89986 1.83451 1.89368 1.94535 1.92057 1.99536 1.87279 1.84823 1.88900 1.95271 1.91646 1.97773 1.87822 1.79106 1.96586 1.92256 1.97612 1.92199 1.88541 1.80733 1.95950 1.92744 1.97630 1.91545 1.87785 1.83797 1.98571 1.95323 1.94702 1.88523 1.85406 2.08647 2.12962 2.06707 2.15078 1.91996 2.21241 2.16418 2.13376 1.98467 2.11170 2.08142 2.09000 2.10727 2.09641 2.07947 2.09548 2.09218 2.09553 2.09947 2.08958 2.09413 2.08538 2.09929 2.09852 -0.41366 -2.59440 1.71025 -2.98364 0.14887 -0.00197 -3.10764 -3.03541 0.14210 0.49930 -1.64556 2.50796 2.55832 0.41346 -1.71621 -1.53163 2.60669 0.47702 -1.62121 2.60796 0.54954 2.64075 0.58673 -1.47169 0.37244 -1.68158 2.54319 2.06224 0.00814 -2.05834 -2.22898 2.00009 -0.06638 0.06686 -1.98724 2.22947 -0.42251 1.71494 -2.46649 1.74780 -2.39793 -0.29617 -2.42929 -0.29184 1.80992 -2.05310 1.09567 2.17711 -0.95730 0.07315 -3.06126 -0.66963 -2.80041 1.37658 1.36607 -0.76471 -2.87090 -2.80842 1.34399 -0.76220 -0.47742 -2.61535 1.57214 1.55824 -0.57968 -2.67538 -2.62427 1.52100 -0.57470 0.70457 2.83129 -1.35336 2.82836 -1.32811 0.77043 -1.34205 0.78467 2.88320 0.18366 -2.96741 -1.97851 1.15360 2.27329 -0.87778 0.26855 -2.90825 2.34479 -0.83202 -1.88811 1.21827 -3.13408 -0.00363 0.00059 3.13104 3.13336 -0.01745 -0.00113 3.13125 -0.00021 3.13725 -3.13060 0.00685 0.00128 3.14067 -3.13118 0.00820 0.00034 3.13985 -3.13711 0.00240 -0.00087 -3.14038 -3.14025 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.009313 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.757835e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 5 13 13 14 14 32 33 6 7 8 11 12 20 9 21 22 10 23 24 10 25 26 27 28 13 14 29 15 16 17 30 18 31 19 34 19 35 36 1.5384 1.3868 1.2516 1.2649 1.3746 1.0195 1.0251 1.5728 1.5432 1.5662 1.5476 1.5271 1.1041 1.5458 1.1069 1.1021 1.5547 1.1053 1.1032 1.55 1.104 1.1064 1.1038 1.1072 1.536 1.5604 1.1056 1.4176 1.4209 1.4137 1.097 1.4117 1.0968 1.4131 1.0958 1.4148 1.0958 1.0956 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 14 14 32 1 1 1 6 6 7 5 5 5 11 11 12 5 5 5 9 9 21 5 5 5 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 6 6 6 13 13 14 6 6 15 1 1 2 3 3 4 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 13 32 33 33 6 7 8 7 8 8 11 12 20 12 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 29 14 29 29 15 16 16 2 11 11 4 11 11 17 30 30 18 31 31 19 34 34 19 35 35 18 36 36 109.8424 118.9422 120.3697 120.3895 103.3063 107.3135 107.1646 117.633 114.8719 105.8847 103.1115 114.8252 108.4872 112.6375 108.6409 108.857 105.1097 108.5033 111.457 110.0466 114.3285 107.2945 105.8919 108.226 111.8783 109.8193 113.3114 107.6172 102.6151 112.6406 110.1641 113.2137 110.1213 108.027 103.5542 112.2684 110.4378 113.225 109.7485 107.5969 105.313 113.7757 111.9279 111.5376 108.0053 106.2332 119.5462 122.0192 118.4334 123.2303 110.0052 126.7623 124.0007 122.2498 113.7147 120.993 119.256 119.7479 120.7382 120.1168 119.1429 120.0615 119.872 120.0661 120.2911 119.7244 119.9844 119.4827 120.2817 120.2355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 5 5 32 32 33 33 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 12 12 12 20 20 20 5 5 11 11 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 14 14 29 29 6 6 13 13 29 29 6 6 16 16 6 6 15 15 12 12 30 30 12 12 31 31 15 15 34 34 16 16 35 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 8 2 11 3 11 3 11 11 12 20 11 12 20 11 12 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 13 14 29 13 14 29 13 14 29 15 16 15 16 15 16 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 2 1 2 1 2 3 4 3 4 3 4 17 30 17 30 18 31 18 31 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 -23.7102 -148.6661 97.9843 -170.9516 8.539 -0.1511 -178.0437 -173.9017 8.2058 28.6168 -94.2842 143.6994 146.5861 23.6851 -98.3313 -87.7364 149.3626 27.3463 -92.8344 149.47 31.5415 151.3604 33.6648 -84.2637 21.3769 -96.3187 145.7528 118.1118 0.4082 -117.9903 -127.7649 114.5315 -3.867 3.798 -113.9057 127.6958 -24.2128 98.2364 -141.3231 100.1345 -137.4163 -16.9758 -139.185 -16.7358 103.7048 -117.4749 62.9272 124.8974 -54.7005 4.3408 -175.2571 -38.3931 -160.4651 78.847 78.2509 -43.8211 -164.509 -160.934 76.994 -43.6938 -27.3357 -149.8188 90.1003 89.2976 -33.1855 -153.2664 -150.3307 87.1863 -32.8946 40.3735 162.2189 -77.5433 162.0557 -76.099 44.1389 -76.8971 44.9483 165.1861 10.5221 -170.0098 -113.3569 66.1113 130.2656 -50.2662 15.4075 -166.6584 134.3621 -47.7038 -108.1852 69.749 -179.5873 -0.232 0.0249 179.3803 179.5443 -0.9838 -0.0578 179.414 -0.0078 179.7503 -179.36 0.3981 0.0738 179.9462 -179.4031 0.4693 0.0226 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243204 0.000000 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85919 0.95414 0.90046 1.23547 1.02911 1.16007 0.43012 0.16131 0.35311 1.13243 0.85923 0.97321 0.82755 1.11573 1.18552 1.11424 0.35714 0.32120 0.30709 1.13243 0.85926 0.96971 0.84014 1.09406 1.23522 1.08621 0.38458 0.40987 0.21189 1.15912 0.83126 0.82623 0.73237 1.12996 1.00658 1.01115 0.45603 0.25013 0.22375 1.17456 0.81371 0.75288 0.49712 0.87106 0.85482 0.76424 -0.00485 -0.05179 -0.05019 1.17425 0.81386 0.71415 0.70622 0.87510 0.83376 0.94212 0.05194 0.04597 0.28629 1.17424 0.81412 0.72280 0.65498 0.92202 0.84558 0.92005 0.18133 0.06191 0.21169 1.17426 0.81413 0.72341 0.65326 0.88184 0.88784 0.91294 0.14644 0.11479 0.21966 1.17428 0.81422 0.72434 0.61757 0.88810 0.90010 0.87699 0.16755 0.16585 0.12789 1.17429 0.81423 0.72512 0.61132 0.92000 0.85094 0.89324 0.23923 0.07805 0.14423 1.17423 0.81394 0.72470 0.63791 0.90239 0.89503 0.87347 0.19454 0.11983 0.07962 1.17436 0.81384 0.75423 0.38841 0.89955 0.77989 0.92479 -0.13092 0.20446 -0.32586 1.17452 0.81387 0.80059 0.23579 0.81172 0.82120 0.85793 0.13914 0.07935 0.12825 1.17451 0.81401 0.79149 0.20889 0.77084 0.83891 0.88872 0.14875 0.05632 0.08665 1.17436 0.81397 0.75251 0.54658 0.91603 0.77438 0.94000 0.09455 0.22936 0.22562 1.17432 0.81397 0.75057 0.53617 0.93104 0.78158 0.92893 0.09130 0.23558 0.12145 1.17439 0.81410 0.75533 0.52122 0.92434 0.76607 0.93106 0.09115 0.23364 0.01551 1.17438 0.81407 0.75415 0.53147 0.91392 0.76434 0.94479 -0.00558 0.22279 0.15009 1.17438 0.81413 0.75494 0.52889 0.93074 0.77136 0.91983 0.13515 0.23171 -0.01259 0.50072 0.21888 0.51243 0.24116 0.50903 0.24443 0.50882 0.25451 0.51245 0.21644 0.51697 0.25965 0.51599 0.25839 0.51612 0.25657 0.51624 0.26129 0.49816 0.18693 0.51907 0.23412 0.51984 0.21978 0.49369 0.17478 0.48905 0.16368 0.51913 0.24915 0.51897 0.24756 0.51894 0.24652 1.5735 0.6842 -0.6867 1.8481 -105.4398 -101.9550 -120.2501 2.5869 6.2745 2.0779 3.7752 7.2600 -11.0352 2.5869 6.2745 2.0779 -16.8533 -91.9648 -41.7116 -48.6844 -0.2041 -28.0811 16.5448 13.9144 -36.3142 -14.4343 -2702.0963 -1977.6938 -1093.2389 -71.0252 -151.0066 -57.6353 -20.8779 -164.9330 -83.7659 -826.2243 -642.9032 -579.0691 4.4420 -29.0606 -66.3914 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322138 0.000000 4.244314 4.385893 0.000000 4.040051 2.943894 2.331189 0.000000 1.538361 3.593849 3.727546 4.391839 0.000000 2.440065 3.665845 2.899132 3.814595 1.572779 0.000000 2.482139 4.746123 5.150170 5.918394 1.543197 2.665803 0.000000 2.498318 4.303116 3.568240 4.495403 1.566189 2.645494 2.481421 0.000000 3.221773 5.522184 5.826329 6.629839 2.452459 3.870074 1.545792 2.439102 0.000000 3.528447 5.626982 4.948742 6.049078 2.490691 3.731729 2.416324 1.554700 1.550023 0.000000 2.395896 2.495447 2.478228 2.459684 2.443999 1.547633 3.814288 3.285038 4.891097 4.689160 0.000000 3.326650 4.460924 4.131925 4.956253 2.611954 1.527065 2.983705 3.947259 4.464679 4.704865 2.558592 0.000000 1.386843 1.251616 3.627621 2.893540 2.395461 2.451577 3.639814 3.254341 4.525138 4.585938 1.536048 3.372410 0.000000 3.461007 3.178299 1.264938 1.374644 3.380975 2.603345 4.890474 3.552896 5.687173 5.070815 1.560444 3.825176 2.560137 0.000000 4.656995 5.815134 4.626576 5.881203 3.676200 2.544897 3.815971 4.766828 5.193300 5.311368 3.679595 1.417596 4.717827 4.649064 0.000000 3.418934 4.305614 5.209549 5.506321 3.251416 2.579095 3.358878 4.783268 4.894723 5.491097 3.126491 1.420893 3.456877 4.619819 2.438572 0.000000 5.727546 6.798801 5.961484 7.077943 4.881465 3.854246 4.747636 6.076094 6.155582 6.485579 4.862070 2.464160 5.795415 5.922821 1.413712 2.822353 0.000000 4.770873 5.557672 6.422359 6.766201 4.566665 3.873645 4.385610 6.086417 5.903389 6.631619 4.454127 2.462138 4.819868 5.896837 2.817581 1.411657 2.442636 0.000000 5.778872 6.694468 6.748182 7.467980 5.249182 4.378331 4.992098 6.644735 6.472049 7.072369 5.181179 2.851537 5.841962 6.459909 2.448823 2.451403 1.413070 1.414842 0.000000 3.323972 4.490320 2.362808 3.942583 2.189495 1.104085 3.216020 2.671507 4.195109 3.692160 2.169448 2.154250 3.309667 2.582916 2.591256 3.465129 4.003268 4.615235 4.834936 0.000000 3.383501 5.523821 5.266057 6.371771 2.165870 2.737489 1.106933 3.019309 2.188114 2.802377 4.156420 2.708426 4.344042 5.196957 3.142430 3.305373 3.997627 4.124891 4.426226 3.051869 0.000000 2.534044 4.639120 5.833231 6.287699 2.200118 3.141345 1.102146 3.393629 2.237840 3.411153 4.086806 3.102176 3.680396 5.377710 4.063290 2.980743 4.760578 3.873778 4.684629 3.925471 1.779157 0.000000 2.402886 3.889514 3.846463 4.255239 2.181136 3.317269 3.164922 1.105254 2.927436 2.191781 3.504932 4.683996 3.086424 3.624634 5.664299 5.340085 6.965044 6.700969 7.416216 3.492515 3.921996 3.878216 0.000000 3.245327 4.677469 2.768414 4.141703 2.226606 2.670648 3.296644 1.103223 3.390291 2.234208 3.241656 4.069964 3.630836 3.097124 4.688165 5.132217 6.073669 6.420579 6.825736 2.276734 3.562322 4.256592 1.782350 0.000000 4.253055 6.566974 6.750347 7.691881 3.427858 4.707805 2.218563 3.428074 1.103959 2.229405 5.864853 5.076217 5.564193 6.693863 5.605973 5.466665 6.410302 6.286967 6.722606 4.960996 2.472653 2.732366 3.974550 4.270584 0.000000 3.078378 5.249320 6.253869 6.698243 2.850623 4.397811 2.189232 2.814028 1.106415 2.192409 5.140741 5.066101 4.444010 5.944380 5.983484 5.286965 6.932790 6.338341 7.092825 4.873682 3.092263 2.499841 2.884406 3.886533 1.788537 0.000000 4.213543 6.169746 5.540495 6.533967 3.426608 4.709365 3.408005 2.221747 2.229441 1.103826 5.495671 5.774010 5.256261 5.694366 6.399443 6.529693 7.586222 7.694493 8.170635 4.630010 3.867409 4.307761 2.420466 2.788257 2.724407 2.492825 0.000000 4.303167 6.386238 5.034171 6.502168 2.994771 3.891231 2.792617 2.201163 2.188196 1.107191 5.061143 4.715436 5.254758 5.381029 5.023757 5.674928 6.163203 6.703430 6.921329 3.600563 2.731607 3.863279 3.073861 2.447866 2.482731 3.093589 1.784169 0.000000 3.179284 2.768307 3.074804 2.766537 3.349736 2.212541 4.537053 4.357176 5.773732 5.703319 1.105559 2.601332 2.152102 2.149832 3.630579 2.898874 4.601228 4.044495 4.775558 2.829570 4.771401 4.629194 4.595466 4.293364 6.692837 6.028609 6.556979 6.015736 0.000000 5.060297 6.265357 4.237722 5.873277 3.872701 2.732132 4.136193 4.636948 5.319551 5.143666 3.921108 2.175579 5.117280 4.557135 1.097045 3.433264 2.177420 3.914585 3.440860 2.311101 3.384626 4.632618 5.608134 4.338863 5.717223 6.205066 6.184530 4.685339 4.026478 0.000000 2.801886 3.489959 5.327273 5.209262 3.129756 2.802409 3.351313 4.673859 4.783221 5.469802 2.967065 2.187695 2.817163 4.525854 3.438315 1.096847 3.919069 2.168855 3.438533 3.855531 3.644101 2.796227 5.018033 5.166817 5.462393 4.946351 6.423027 5.861529 2.801205 4.347433 0.000000 4.943378 3.849528 2.580111 1.019485 5.211952 4.653670 6.753934 5.085339 7.353854 6.612743 3.407749 5.838326 3.868474 2.070115 6.654564 6.475777 7.873491 7.719894 8.350807 4.605918 7.180756 7.201114 4.794683 4.588652 8.411813 7.428299 6.993419 7.023650 3.703324 6.525111 6.219732 0.000000 3.818101 2.196322 3.238488 1.025098 4.514233 4.078192 5.977402 4.805961 6.722498 6.343058 2.583597 5.101071 2.544079 2.089339 6.183550 5.389638 7.296492 6.632978 7.496027 4.456330 6.546304 6.180966 4.442525 4.674219 7.803031 6.654290 6.826688 6.918321 2.748844 6.345067 4.911961 1.774128 0.000000 6.728311 7.824706 6.558439 7.873307 5.765406 4.722096 5.585304 6.827617 6.897939 7.137541 5.767997 3.452838 6.800238 6.680998 2.177716 3.918117 1.095784 3.437915 2.179225 4.672555 4.714936 5.684284 7.779236 6.724448 7.052306 7.755968 8.221406 6.669726 5.511765 2.503828 5.014850 8.600907 8.176347 0.000000 5.235254 5.828509 7.294413 7.373179 5.286725 4.751602 5.029526 6.844162 6.491969 7.371454 5.151336 3.451185 5.276489 6.643087 3.913406 2.174324 3.437138 1.095840 2.179988 5.588564 4.904090 4.320661 7.355482 7.276064 6.849172 6.789268 8.397551 7.538907 4.674350 5.010412 2.489179 8.353260 7.103612 4.346041 0.000000 6.804202 7.661737 7.797215 8.489645 6.312457 5.473944 5.950438 7.711095 7.393157 8.066491 6.241988 3.947174 6.869445 7.514010 3.443304 3.444460 2.181414 2.182516 1.095639 5.907825 5.351146 5.568670 8.487115 7.903028 7.549656 8.006912 9.161794 7.880814 5.769230 4.347401 4.341302 9.367274 8.490752 2.514536 2.514221 0.000000 0.4609163 0.3230105 0.2569199 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= 221 221 221 221 221 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 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= 56395 LenC2= 10143 LenP2D= 33421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.02D-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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.722869490514 -860.661080713998 0.061788776516 -860.993799220728 -0.332718506730 -860.974080674433 0.019718546296 -861.102308853898 -0.128228179465 -861.135628985592 -0.033320131694 -861.135988292054 -0.000359306463 -861.136331781466 -0.000343489412 -861.136356973873 -0.000025192407 -861.136425779043 -0.000068805170 -861.136425684306 0.000000094737 -861.136426224698 -0.000000540392 -861.136426347001 -0.000000122304 -861.136426365496 -0.000000018495 -861.136426367764 -0.000000002268 -861.136426367842 -0.000000000078 -861.136426367863 -0.000000000021 -861.136426367897 -0.000000000034 -861.136426368 18 8.578704851902e+02 -4.978136145564e+03 1.774494303354e+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= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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. 6.19052033e-01 2.69180886e-01 -2.70171241e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 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 -0.003657566 0.006669338 0.008899478 -0.022730351 -0.056863330 0.041569373 -0.001215768 0.027036685 -0.062570383 0.001595201 0.004491422 0.006635044 -0.002591037 -0.003224709 0.000909268 0.004407438 -0.000685590 -0.015041499 0.008137940 0.010102316 0.001725843 -0.009042536 -0.001713588 -0.008436920 -0.004859721 0.009884506 0.005021078 -0.003991897 0.006144549 -0.008847074 0.013547227 0.004438599 0.003581160 -0.007799574 -0.001335384 -0.006365586 0.019565771 0.029800735 -0.029882611 -0.006726922 -0.039554413 0.043783312 0.000344506 0.000750857 -0.004593393 -0.002582474 -0.002306273 0.004847784 0.008152412 0.002735901 -0.007487607 0.001339936 -0.000900444 0.010734173 0.010010959 0.002414991 0.003396105 0.000264174 -0.001906253 0.013440057 -0.001571894 -0.001634309 -0.001432357 0.000864217 -0.001745780 -0.003050831 0.002747886 0.001914900 0.002101186 0.001319342 -0.000007549 0.001309946 0.000144689 0.002039076 -0.000055750 -0.001007197 -0.000989157 0.000054632 -0.001180430 0.000845203 -0.001157075 0.001945409 0.000103153 -0.000448817 -0.010198039 0.003116683 -0.001822955 -0.002231808 -0.000246490 -0.004099465 -0.002453587 -0.000747954 0.003341329 -0.001961860 -0.001834971 -0.009956853 0.002447298 0.001031050 0.010806396 0.003489889 0.001092089 -0.002707297 0.000937197 -0.000013821 0.004283496 0.004541170 0.001097959 0.001516815 0.062570383 0.013024162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.154069293104 -861.154089230881 -0.000019937777 -861.154089118732 0.000000112149 -861.154089276180 -0.000000157448 -861.154089296651 -0.000000020470 -861.154089299069 -0.000000002418 -861.154089299473 -0.000000000404 -861.154089299453 0.000000000020 -861.154089299476 -0.000000000023 -861.154089299 9 8.569416404768e+02 -4.942909721407e+03 1.757416072803e+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= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810419 -18.770347 -18.750083 -14.030161 -10.038157 -10.023132 -9.977863 -9.942213 -9.927706 -9.924387 -9.914172 -9.914107 -9.913443 -9.912550 -9.911978 -9.899882 -9.898779 -9.898123 -9.895736 -1.014434 -0.961011 -0.946496 -0.840866 -0.792161 -0.770077 -0.747646 -0.690456 -0.681945 -0.660843 -0.650423 -0.603814 -0.561601 -0.552249 -0.543527 -0.530231 -0.522261 -0.509256 -0.498031 -0.475297 -0.454765 -0.444463 -0.426440 -0.419701 -0.414441 -0.408006 -0.394767 -0.389889 -0.379951 -0.377348 -0.370969 -0.364276 -0.356269 -0.348356 -0.339035 -0.330399 -0.318673 -0.311557 -0.306819 -0.305481 -0.301606 -0.298526 -0.295465 -0.285610 -0.256914 -0.241662 -0.238071 -0.234133 -0.226624 -0.220060 -0.064898 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2.985153 2.971343 3.077028 2.965670 2.929409 2.983415 3.008649 2.926442 2.862854 2.709462 2.660450 2.662831 2.791834 2.728292 2.926465 2.922455 2.824577 2.862583 2.822534 2.781579 2.874225 3.178820 2.984864 3.117282 2.821900 3.057688 3.001492 3.123759 5.087717 5.101324 5.450293 57.411074 57.400935 57.408307 57.409327 57.409938 57.407435 57.406049 57.412015 57.402862 57.394765 57.381558 57.394244 57.378874 57.390606 57.383242 80.073791 105.847353 105.844096 105.839062 8.569416404768D+02 PT5077.700S 2018-04-10T13:40:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 -0.215389 -0.193328 -0.223363 -0.626584 0.378464 -0.443647 -0.508726 -0.528558 -0.456878 -0.450661 -0.415661 0.517265 0.137641 0.220900 -0.467355 -0.364907 -0.226798 -0.264418 -0.248558 0.280398 0.246416 0.246538 0.236678 0.271109 0.223383 0.225618 0.227313 0.222471 0.314910 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81042 -18.77035 -18.75008 -14.03016 -10.03816 -10.02313 -9.97786 -9.94221 -9.92771 -9.92439 -9.91417 -9.91411 -9.91344 -9.91255 -9.91198 -9.89988 -9.89878 -9.89812 -9.89574 -1.01443 -0.96101 -0.94650 -0.84087 -0.79216 -0.77008 -0.74765 -0.69046 -0.68194 -0.66084 -0.65042 -0.60381 -0.56160 -0.55225 -0.54353 -0.53023 -0.52226 -0.50926 -0.49803 -0.47530 -0.45476 -0.44446 -0.42644 -0.41970 -0.41444 -0.40801 -0.39477 -0.38989 -0.37995 -0.37735 -0.37097 -0.36428 -0.35627 -0.34836 -0.33903 -0.33040 -0.31867 -0.31156 -0.30682 -0.30548 -0.30161 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13247 0.85916 0.95678 0.91388 1.23471 1.01923 1.14158 0.43440 0.17885 0.35421 1.13252 0.85916 0.97478 0.85861 1.11032 1.15669 1.11137 0.37205 0.33157 0.33474 1.13252 0.85918 0.97329 0.85949 1.11689 1.20720 1.05298 0.40657 0.42552 0.22524 1.15912 0.83128 0.82561 0.73562 1.10802 1.02422 1.01156 0.41910 0.27843 0.22562 1.17464 0.81370 0.75099 0.53394 0.85997 0.85931 0.73454 -0.00062 -0.03913 -0.05149 1.17426 0.81388 0.71502 0.70140 0.86594 0.83310 0.94890 0.04655 0.05517 0.28014 1.17427 0.81413 0.72405 0.66140 0.90059 0.84209 0.93206 0.12375 0.06346 0.26284 1.17428 0.81416 0.72323 0.66234 0.87701 0.88259 0.90863 0.14051 0.11073 0.21623 1.17430 0.81422 0.72418 0.63150 0.87266 0.90736 0.87547 0.12823 0.20782 0.10657 1.17432 0.81424 0.72482 0.62297 0.92264 0.84585 0.88202 0.24454 0.08323 0.11744 1.17426 0.81395 0.72520 0.64200 0.89853 0.89719 0.86260 0.18586 0.13255 0.08051 1.17440 0.81388 0.75359 0.40919 0.88748 0.78024 0.91483 -0.12745 0.18917 -0.32164 1.17462 0.81389 0.80112 0.26293 0.79471 0.80685 0.83977 0.14396 0.06196 0.12663 1.17458 0.81406 0.79081 0.22755 0.76778 0.82209 0.87387 0.15164 0.08629 0.07053 1.17440 0.81400 0.75220 0.56188 0.90639 0.77229 0.93275 0.08705 0.23712 0.21710 1.17437 0.81400 0.75013 0.56110 0.92053 0.77896 0.92042 0.10829 0.24191 0.11555 1.17442 0.81413 0.75502 0.53136 0.91479 0.76676 0.92207 0.09191 0.23526 0.01869 1.17441 0.81410 0.75451 0.53775 0.90277 0.76399 0.93729 -0.00420 0.22137 0.14644 1.17442 0.81416 0.75506 0.54091 0.92296 0.76834 0.91081 0.13384 0.23037 -0.00646 0.50830 0.20718 0.51059 0.26184 0.51163 0.23421 0.50974 0.25499 0.51253 0.22632 0.51495 0.25905 0.51311 0.26416 0.51473 0.26071 0.51436 0.27412 0.50493 0.17560 0.51595 0.24468 0.51661 0.23167 0.48780 0.17587 0.47688 0.15899 0.51589 0.25560 0.51581 0.25498 0.51558 0.25344 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 -0.225271 -0.241819 -0.258890 -0.618585 0.364137 -0.434374 -0.498631 -0.509713 -0.442294 -0.432074 -0.412658 0.526304 0.173553 0.220806 -0.455177 -0.385255 -0.224408 -0.248445 -0.244417 0.284515 0.227562 0.254167 0.235273 0.261152 0.226004 0.222732 0.224562 0.211521 0.319472 0.239367 0.251725 0.336325 0.364130 0.228506 0.229209 0.230989 0.00000 5.17397186e-01 4.16473399e-01 -2.26360574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3151 1.0586 -0.5754 1.7836 -104.4869 -102.5726 -121.7735 3.3369 6.9939 0.3588 5.1241 7.0384 -12.1625 3.3369 6.9939 0.3588 -19.2344 -83.9109 -38.6325 -51.7063 -0.7597 -28.0190 16.8928 16.5334 -35.5062 -14.4968 -2844.9301 -1979.1532 -1126.1856 -56.9389 -159.9925 -66.4730 -17.4111 -177.7510 -91.2045 -842.9488 -668.5601 -591.9894 5.4560 -36.7456 -68.5164 0 -861.1540893 4.431E-9 2.812E-5 3.8096409,5.232866,-9.042507,2.4809146,5.1998046,0.2667261 C01 [X(C15H17N1O3)] 0.5173972 0.4164734 -0.2263606 @ 0.000001136 0.000000518 0.000025004 -0.000000424 0.000002895 -0.000018812 -0.000037257 0.000003085 0.000052198 -0.000047191 0.000022309 0.000026366 -0.000014017 -0.000034667 -0.000017921 -0.000045364 0.000123730 -0.000013930 0.000060711 -0.000032797 0.000049127 0.000041096 0.000003101 0.000001736 -0.000034309 0.000006777 -0.000033445 -0.000013117 0.000006683 0.000042910 -0.000058362 -0.000096443 0.000028073 0.000004947 -0.000008966 -0.000009384 0.000021248 -0.000005614 0.000026862 0.000111875 0.000008706 -0.000093679 -0.000008893 -0.000017528 -0.000016478 -0.000002862 0.000010175 0.000018085 0.000007244 -0.000002498 -0.000005263 0.000001096 -0.000008437 -0.000006949 0.000006795 -0.000003292 -0.000016722 0.000003242 0.000016470 0.000004462 0.000002919 -0.000006228 -0.000014885 0.000009675 -0.000002906 0.000002653 -0.000008990 0.000013179 0.000000070 -0.000019714 0.000006425 0.000001163 0.000008020 -0.000005431 0.000030752 0.000002164 -0.000002294 0.000029535 0.000000157 0.000004938 0.000007641 -0.000003800 0.000011397 0.000005524 0.000000007 0.000010136 -0.000031693 -0.000007639 0.000012166 -0.000006115 0.000007059 -0.000002683 -0.000009564 -0.000008572 -0.000002424 -0.000009107 0.000005657 -0.000017023 -0.000013941 -0.000000514 0.000002790 -0.000011086 0.000008492 -0.000010454 -0.000008983 0.000007484 -0.000005795 -0.000014201 242.16539999999986 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291984 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1319.inp" -scrdir="/scratch/" chk=000291984-Freq.chk nprocshared=4 mem=7GB #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 000291984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000409 0.000093 0.093784 0.028670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.405072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.3979413331 224 524 224 69 69 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322137 0.000000 4.244314 4.385892 0.000000 4.040051 2.943894 2.331189 0.000000 1.538362 3.593848 3.727546 4.391839 0.000000 2.440065 3.665845 2.899131 3.814594 1.572779 0.000000 2.482140 4.746123 5.150170 5.918394 1.543197 2.665803 0.000000 2.498319 4.303116 3.568240 4.495403 1.566189 2.645493 2.481421 0.000000 3.221773 5.522183 5.826329 6.629839 2.452459 3.870074 1.545791 2.439102 0.000000 3.528447 5.626982 4.948741 6.049077 2.490690 3.731729 2.416323 1.554700 1.550022 0.000000 2.395895 2.495447 2.478227 2.459684 2.443999 1.547632 3.814288 3.285037 4.891096 4.689160 0.000000 3.326650 4.460924 4.131924 4.956253 2.611954 1.527065 2.983705 3.947258 4.464679 4.704864 2.558592 0.000000 1.386842 1.251616 3.627620 2.893541 2.395460 2.451576 3.639814 3.254341 4.525137 4.585938 1.536047 3.372410 0.000000 3.461007 3.178299 1.264938 1.374645 3.380975 2.603344 4.890474 3.552896 5.687173 5.070815 1.560444 3.825176 2.560137 0.000000 4.656996 5.815134 4.626576 5.881202 3.676200 2.544898 3.815971 4.766828 5.193301 5.311368 3.679595 1.417596 4.717827 4.649064 0.000000 3.418934 4.305613 5.209549 5.506321 3.251416 2.579095 3.358878 4.783268 4.894722 5.491096 3.126491 1.420893 3.456876 4.619819 2.438572 0.000000 5.727547 6.798802 5.961484 7.077943 4.881466 3.854246 4.747636 6.076094 6.155582 6.485579 4.862070 2.464160 5.795414 5.922821 1.413712 2.822354 0.000000 4.770873 5.557672 6.422359 6.766201 4.566665 3.873645 4.385611 6.086417 5.903389 6.631619 4.454127 2.462138 4.819868 5.896837 2.817582 1.411658 2.442636 0.000000 5.778872 6.694468 6.748182 7.467980 5.249183 4.378331 4.992099 6.644735 6.472049 7.072369 5.181179 2.851537 5.841961 6.459909 2.448823 2.451403 1.413069 1.414842 0.000000 3.323973 4.490319 2.362808 3.942583 2.189495 1.104085 3.216020 2.671507 4.195108 3.692160 2.169448 2.154250 3.309667 2.582916 2.591257 3.465129 4.003268 4.615235 4.834937 0.000000 3.383501 5.523820 5.266056 6.371771 2.165869 2.737489 1.106933 3.019309 2.188114 2.802377 4.156419 2.708425 4.344041 5.196956 3.142430 3.305372 3.997627 4.124892 4.426227 3.051869 0.000000 2.534045 4.639120 5.833231 6.287699 2.200118 3.141345 1.102147 3.393630 2.237839 3.411152 4.086806 3.102176 3.680396 5.377710 4.063290 2.980743 4.760579 3.873778 4.684629 3.925471 1.779157 0.000000 2.402886 3.889513 3.846463 4.255239 2.181136 3.317269 3.164923 1.105255 2.927436 2.191781 3.504932 4.683996 3.086424 3.624634 5.664300 5.340085 6.965045 6.700970 7.416217 3.492515 3.921996 3.878216 0.000000 3.245328 4.677469 2.768414 4.141703 2.226606 2.670649 3.296644 1.103223 3.390291 2.234208 3.241656 4.069964 3.630836 3.097123 4.688166 5.132217 6.073670 6.420579 6.825736 2.276734 3.562322 4.256592 1.782351 0.000000 4.253055 6.566974 6.750347 7.691880 3.427858 4.707805 2.218562 3.428074 1.103959 2.229404 5.864852 5.076216 5.564192 6.693862 5.605973 5.466664 6.410302 6.286967 6.722606 4.960995 2.472653 2.732365 3.974549 4.270584 0.000000 3.078379 5.249320 6.253869 6.698244 2.850622 4.397812 2.189231 2.814028 1.106415 2.192408 5.140741 5.066101 4.444010 5.944380 5.983484 5.286965 6.932790 6.338341 7.092825 4.873682 3.092262 2.499841 2.884406 3.886533 1.788536 0.000000 4.213544 6.169746 5.540495 6.533968 3.426608 4.709366 3.408004 2.221748 2.229441 1.103827 5.495671 5.774010 5.256261 5.694366 6.399444 6.529693 7.586223 7.694493 8.170635 4.630010 3.867409 4.307761 2.420466 2.788257 2.724407 2.492824 0.000000 4.303168 6.386238 5.034171 6.502168 2.994771 3.891232 2.792617 2.201164 2.188196 1.107191 5.061143 4.715436 5.254758 5.381029 5.023758 5.674927 6.163203 6.703431 6.921330 3.600563 2.731608 3.863279 3.073861 2.447866 2.482730 3.093589 1.784169 0.000000 3.179285 2.768308 3.074803 2.766537 3.349737 2.212541 4.537054 4.357176 5.773732 5.703319 1.105559 2.601332 2.152102 2.149832 3.630579 2.898874 4.601229 4.044495 4.775559 2.829570 4.771401 4.629195 4.595467 4.293364 6.692837 6.028609 6.556980 6.015737 0.000000 5.060296 6.265356 4.237722 5.873277 3.872700 2.732132 4.136193 4.636947 5.319550 5.143666 3.921107 2.175578 5.117280 4.557135 1.097044 3.433264 2.177420 3.914585 3.440860 2.311101 3.384625 4.632617 5.608134 4.338863 5.717222 6.205065 6.184530 4.685338 4.026479 0.000000 2.801887 3.489960 5.327273 5.209263 3.129757 2.802410 3.351314 4.673859 4.783221 5.469801 2.967065 2.187695 2.817163 4.525854 3.438316 1.096846 3.919068 2.168854 3.438533 3.855531 3.644101 2.796227 5.018034 5.166818 5.462393 4.946351 6.423027 5.861530 2.801206 4.347433 0.000000 4.943378 3.849529 2.580111 1.019486 5.211952 4.653670 6.753935 5.085339 7.353854 6.612743 3.407750 5.838326 3.868475 2.070116 6.654564 6.475777 7.873491 7.719894 8.350807 4.605918 7.180756 7.201114 4.794684 4.588652 8.411813 7.428299 6.993419 7.023651 3.703324 6.525111 6.219733 0.000000 3.818101 2.196323 3.238487 1.025098 4.514233 4.078192 5.977403 4.805961 6.722498 6.343057 2.583597 5.101071 2.544080 2.089340 6.183550 5.389638 7.296492 6.632978 7.496027 4.456330 6.546303 6.180966 4.442526 4.674219 7.803031 6.654291 6.826688 6.918322 2.748844 6.345066 4.911961 1.774128 0.000000 6.728311 7.824706 6.558439 7.873306 5.765406 4.722096 5.585304 6.827617 6.897939 7.137541 5.767997 3.452838 6.800237 6.680998 2.177715 3.918117 1.095783 3.437915 2.179224 4.672555 4.714936 5.684284 7.779235 6.724448 7.052306 7.755968 8.221406 6.669726 5.511765 2.503828 5.014850 8.600907 8.176346 0.000000 5.235254 5.828508 7.294413 7.373179 5.286726 4.751601 5.029527 6.844161 6.491969 7.371454 5.151336 3.451185 5.276488 6.643087 3.913406 2.174324 3.437137 1.095839 2.179988 5.588564 4.904090 4.320661 7.355482 7.276064 6.849172 6.789268 8.397551 7.538907 4.674349 5.010411 2.489178 8.353260 7.103612 4.346040 0.000000 6.804202 7.661737 7.797215 8.489645 6.312457 5.473944 5.950438 7.711095 7.393156 8.066491 6.241988 3.947174 6.869444 7.514010 3.443304 3.444460 2.181414 2.182516 1.095638 5.907825 5.351145 5.568670 8.487115 7.903028 7.549656 8.006912 9.161794 7.880814 5.769230 4.347401 4.341301 9.367274 8.490752 2.514536 2.514220 0.000000 C15H17NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,9,10,15,16,7,8,12,11,6,14,13,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.3,17.1,18.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s7;s8s9;s6;s6;s1s2s11;s3s4s11;s12;s12;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s4;s4;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4609163 0.3230105 0.2569199 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= 56395 LenC2= 10143 LenP2D= 33421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.02D-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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.746276124411 -860.603158238942 0.143117885469 -860.991383069586 -0.388224830644 -860.955997080003 0.035385989584 -861.098768317417 -0.142771237415 -861.152692075744 -0.053923758326 -861.153194303038 -0.000502227295 -861.153772090095 -0.000577787056 -861.153816191502 -0.000044101407 -861.153819603564 -0.000003412063 -861.154085896506 -0.000266292942 -861.154085735732 0.000000160775 -861.154086184623 -0.000000448891 -861.154086543014 -0.000000358391 -861.154086605060 -0.000000062046 -861.154086605827 -0.000000000767 -861.154086605988 -0.000000000161 -861.154086606072 -0.000000000084 -861.154086606091 -0.000000000019 -861.154086606 19 8.569416299762e+02 -4.942909306304e+03 1.757415648389e+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= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238411. 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= 1.07D-14 1.00D-09 XBig12= 2.81D+02 7.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.44D+01 2.08D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.89D-01 4.57D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.02D-04 9.44D-04. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.16D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.82D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 9.48D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.257 4.146 146.011 -1.855 -9.787 158.779 317.950 14.210 226.754 -17.172 -36.486 350.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3171.100S 2018-04-10T13:54:20.000+02:00 -18.81043 -18.77036 -18.75007 -14.03016 -10.03816 -10.02312 -9.97786 -9.94221 -9.92769 -9.92439 -9.91418 -9.91412 -9.91345 -9.91257 -9.91199 -9.89989 -9.89878 -9.89814 -9.89574 -1.01444 -0.96101 -0.94651 -0.84086 -0.79216 -0.77009 -0.74765 -0.69046 -0.68195 -0.66085 -0.65043 -0.60381 -0.56160 -0.55225 -0.54353 -0.53023 -0.52226 -0.50926 -0.49803 -0.47530 -0.45477 -0.44446 -0.42644 -0.41970 -0.41445 -0.40801 -0.39477 -0.38989 -0.37995 -0.37735 -0.37097 -0.36428 -0.35627 -0.34835 -0.33904 -0.33041 -0.31868 -0.31156 -0.30682 -0.30548 -0.30161 -0.29853 -0.29547 -0.28561 -0.25692 -0.24166 -0.23808 -0.23414 -0.22663 -0.22006 -0.06490 -0.04858 -0.04463 -0.03183 0.02532 0.06539 0.07158 0.07677 0.08056 0.08703 0.09860 0.10678 0.11347 0.12080 0.12499 0.12588 0.12988 0.13193 0.13285 0.14216 0.14894 0.15064 0.16078 0.16657 0.17596 0.18451 0.19209 0.19693 0.20508 0.21060 0.21347 0.21774 0.22041 0.23070 0.24061 0.24771 0.25261 0.25806 0.26424 0.27013 0.27918 0.28898 0.29295 0.30227 0.30766 0.31418 0.33011 0.33372 0.34072 0.34746 0.35202 0.35708 0.36143 0.36794 0.37875 0.38528 0.39262 0.39476 0.39554 0.40655 0.41219 0.41762 0.41995 0.42523 0.43592 0.44179 0.44544 0.45382 0.46415 0.46760 0.47733 0.48868 0.49234 0.49474 0.50520 0.51341 0.53424 0.55179 0.56787 0.57008 0.58242 0.59237 0.61320 0.61442 0.62321 0.63438 0.66336 0.68452 0.69900 0.70551 0.71834 0.75091 0.78989 0.79933 0.81705 0.82696 0.83161 0.83896 0.87674 0.88065 0.89946 0.90549 0.91954 0.92565 0.94084 0.96846 0.98553 0.99600 1.00360 1.00798 1.02738 1.03541 1.06653 1.07588 1.10105 1.10890 1.13186 1.14324 1.15170 1.16952 1.17594 1.20736 1.21803 1.22337 1.24527 1.29339 1.32407 1.34571 1.37773 1.39497 1.45529 1.49795 1.53994 1.67123 1.70557 1.78798 22.31913 22.39047 22.46777 22.50362 22.54686 22.55362 22.60217 22.61353 22.63071 22.65495 22.67756 22.68154 22.68537 22.73577 22.77498 31.45069 41.51501 41.54709 41.56489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 -0.225296 -0.241775 -0.258964 -0.618624 0.364102 -0.433793 -0.498589 -0.509768 -0.442489 -0.432075 -0.412947 0.526241 0.173504 0.220970 -0.455200 -0.385267 -0.224383 -0.248500 -0.244378 0.284340 0.227556 0.254114 0.235327 0.261140 0.226043 0.222804 0.224576 0.211543 0.319522 0.239422 0.251681 0.336321 0.364141 0.228497 0.229223 0.230979 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 O O O N C C C C C C C C C C C C C C C -0.225296 -0.241775 -0.258964 0.081838 0.364102 -0.149453 -0.016919 -0.013300 0.006359 0.004044 -0.093425 0.526241 0.173504 0.220970 -0.215778 -0.133586 0.004114 -0.019277 -0.013398 0.00000 5.75487401e-01 2.02712949e-01 -3.46244355e-01 1.93257030e+02 4.14636880e+00 1.46010894e+02 -1.85478589e+00 -9.78728898e+00 1.58778841e+02 -5.7165 -5.5398 -0.0010 -0.0009 -0.0006 8.4075 28.8251 43.8967 45.2214 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 28.7120 43.8704 44.5576 67.4133 71.0801 97.0018 101.7766 166.6261 207.5676 227.1646 246.2675 276.6249 280.9862 336.2057 353.0839 403.6117 417.8055 436.3987 462.6605 528.8691 536.1463 550.2799 575.1259 610.6515 617.2813 625.9150 639.2891 668.9136 682.6669 702.6369 707.0854 757.4758 793.3314 814.1849 829.9791 847.6493 855.2562 865.5996 890.5076 906.3416 912.3580 929.6445 950.8520 965.4424 978.1728 990.8024 997.1301 1018.8127 1030.4030 1047.2773 1056.5389 1070.9558 1084.3153 1091.6812 1126.6208 1142.8727 1161.1249 1173.3102 1188.2145 1193.6031 1206.9954 1210.6756 1226.7072 1231.9642 1251.9556 1271.5356 1294.2752 1302.5682 1308.3699 1313.0294 1320.6305 1331.4868 1354.7342 1386.9960 1445.0480 1447.2510 1464.4810 1471.7420 1481.7310 1485.0787 1591.0011 1596.2294 1613.8039 1650.2492 1657.1982 2994.9710 3001.6805 3003.3292 3011.3728 3027.5997 3037.0349 3063.9850 3071.5658 3082.5135 3089.2873 3119.6682 3121.7984 3135.5782 3146.5228 3164.3238 3456.2178 3637.1519 3.9338 6.0581 2.8051 5.4313 4.6151 6.7350 4.1165 5.1061 3.3057 5.0971 3.5795 3.5578 2.6366 4.1362 3.8269 2.8077 5.3431 4.3717 3.3424 2.7200 2.1285 3.3300 2.8340 5.1667 5.4683 4.0859 2.3715 2.5419 1.1324 2.9279 1.6815 2.5757 3.6726 3.3031 2.2497 2.9403 1.2514 2.1967 3.8827 3.1371 2.5316 1.6921 1.7544 2.1135 1.4085 5.8054 1.3178 2.4430 2.0952 1.7371 2.0409 1.8397 1.6971 1.9961 3.3811 2.7734 1.7027 1.0573 2.0269 1.1444 2.0839 1.3417 1.3655 1.4081 1.4813 1.6264 1.3439 1.4171 1.3450 1.4767 3.4781 1.6547 1.5493 3.9064 1.6923 1.2290 1.0848 1.0840 1.1067 2.2533 3.9689 1.7513 5.9750 4.6559 5.8341 1.0636 1.0674 1.0602 1.0628 1.0833 1.0850 1.0983 1.1019 1.1021 1.1019 1.0864 1.0872 1.0912 1.0959 1.1015 1.0501 1.1006 0.0019 0.0069 0.0033 0.0145 0.0137 0.0373 0.0251 0.0835 0.0839 0.1550 0.1279 0.1604 0.1227 0.2755 0.2811 0.2695 0.5495 0.4905 0.4215 0.4482 0.3605 0.5941 0.5523 1.1351 1.2276 0.9431 0.5710 0.6701 0.3109 0.8517 0.4953 0.8707 1.3619 1.2901 0.9131 1.2447 0.5393 0.9698 1.8141 1.5183 1.2416 0.8616 0.9346 1.1607 0.7941 3.3578 0.7720 1.4940 1.3107 1.1225 1.3423 1.2432 1.1757 1.4016 2.5285 2.1343 1.3525 0.8576 1.6860 0.9606 1.7887 1.1587 1.2106 1.2591 1.3679 1.5493 1.3264 1.4166 1.3566 1.5000 3.5740 1.7284 1.6753 4.4277 2.0821 1.5167 1.3707 1.3834 1.4316 2.9279 5.9192 2.6291 9.1684 7.4705 9.4401 5.6208 5.6662 5.6343 5.6785 5.8505 5.8964 6.0748 6.1249 6.1698 6.1959 6.2295 6.2427 6.3209 6.3926 6.4980 7.3903 8.5781 0.0952 0.9220 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