Gaussian 09 GINC-KIMIK2079 CBGUSER 000185515 EM64L-G09RevD.01 10-Oct-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 276.1601999999998 0 1 AuxInfo=1/0/N:13,21,19,20,17,18,12,10,14,9,16,15,11,8,7,6,3,5,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:39O1OOO1O1NNCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s1s6s8;s9;s8;s12;s2s4s9;s3s5s10;s14;s14;s17;s18;s19s20;s9;s10;s10;s12;s12;s6;s13;s13;s13;s7;s7;s17;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29755.inp" -scrdir="/scratch/" chk=000185515.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 000185515 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 20 21 11 15 38 16 39 15 16 9 11 27 8 31 32 10 11 13 12 15 22 16 23 24 14 25 26 28 29 30 17 18 19 33 20 34 21 35 21 36 37 1.2174 1.3752 0.996 1.3767 0.997 1.2039 1.2062 1.4722 1.3927 1.0216 1.4939 1.0208 1.0169 1.549 1.5632 1.5292 1.5434 1.5329 1.1351 1.5006 1.1131 1.1162 1.5046 1.1115 1.1115 1.0985 1.1049 1.093 1.4031 1.4032 1.3976 1.0887 1.3972 1.0889 1.3981 1.0886 1.3989 1.0894 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 9 9 11 8 8 31 7 7 7 10 10 11 6 6 6 12 12 15 8 8 8 16 16 23 1 1 6 9 9 9 14 14 25 8 8 8 28 28 29 12 12 17 2 2 4 3 3 5 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 38 39 11 27 27 31 32 32 10 11 13 11 13 13 12 15 22 15 22 22 16 23 24 23 24 24 6 8 8 14 25 26 25 26 26 28 29 30 29 30 30 17 18 18 4 9 9 5 10 10 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 112.619 112.5106 120.4113 116.6168 121.6678 110.9909 111.1437 107.1536 107.157 106.764 113.0377 110.3557 111.0063 108.436 112.1361 108.8331 109.026 108.9008 110.0433 107.797 113.8149 109.3009 109.856 109.3315 108.5167 105.702 121.6859 122.7163 115.582 110.9806 110.1161 109.44 110.7652 110.2741 105.1014 111.9363 110.9783 112.656 105.4913 108.5572 106.843 120.0901 120.1856 119.722 120.5653 110.8132 128.5909 119.9732 110.7921 129.1959 120.0157 120.16 119.8243 119.9844 120.1959 119.8179 120.2121 119.8267 119.9599 120.2453 119.7821 119.9724 119.8196 120.1488 120.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 11 11 11 27 27 27 9 9 27 27 31 31 31 32 32 32 7 7 7 11 11 11 13 13 13 7 7 10 10 13 13 7 7 7 10 10 10 11 11 11 6 6 6 15 15 15 22 22 22 6 6 12 12 22 22 8 8 23 23 24 24 9 9 25 25 26 26 12 12 18 18 12 12 17 17 14 14 33 33 14 14 34 34 17 17 35 35 18 18 36 36 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 16 16 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 9 5 10 12 15 22 12 15 22 1 8 1 8 10 11 13 10 11 13 16 23 24 16 23 24 16 23 24 1 6 1 6 1 6 28 29 30 28 29 30 28 29 30 14 25 26 14 25 26 14 25 26 2 4 2 4 2 4 3 5 3 5 3 5 17 18 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 5.2829 -176.5633 3.3552 -178.7068 -112.9284 126.5253 9.1892 54.247 -66.2993 176.3647 -8.298 173.1121 -174.8149 6.5952 -175.1055 -56.8629 62.281 65.7452 -176.0122 -56.8683 164.3425 -73.1126 42.4405 48.4608 171.0057 -73.4412 -71.7903 50.7546 166.3077 129.0816 -52.3446 -114.791 63.7828 6.9927 -174.4335 -68.7201 173.712 53.9556 170.8375 53.2697 -66.4867 49.4533 -68.1145 172.129 59.0797 -63.9338 -178.9894 179.5867 56.5733 -58.4823 -62.4564 174.5301 59.4745 47.9266 -134.1073 -74.5934 103.3728 166.041 -15.9928 75.9037 -106.4012 -46.6244 131.0707 -161.4563 16.2389 -99.1653 80.282 23.4731 -157.0795 139.3917 -41.1609 179.8237 -0.1323 0.3738 -179.5822 -179.6763 -0.1653 -0.2269 179.2841 -0.2469 179.3395 179.7092 -0.7044 -0.0477 179.8097 -179.5605 0.2969 -0.0283 179.8909 -179.6141 0.3051 0.1759 -179.7434 -179.6812 0.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11834 LenP2D= 37865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.01D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00113 0.00239 0.00308 0.00341 0.00452 0.00606 0.00706 0.00792 0.01258 0.01494 0.01928 0.02015 0.02047 0.02077 0.02100 0.02104 0.02109 0.02114 0.02116 0.02120 0.02784 0.03191 0.03247 0.03390 0.03917 0.04150 0.04236 0.04348 0.04951 0.05126 0.05318 0.05480 0.05564 0.05640 0.05924 0.06299 0.07772 0.09274 0.09633 0.12710 0.13103 0.13919 0.15258 0.15890 0.15929 0.15977 0.15999 0.16000 0.16001 0.16004 0.16014 0.16015 0.16042 0.16163 0.16280 0.16891 0.17432 0.18264 0.21570 0.21978 0.22001 0.22082 0.22448 0.23408 0.23718 0.24511 0.24996 0.25053 0.25541 0.25728 0.26129 0.27820 0.28067 0.29322 0.29704 0.30436 0.31297 0.31846 0.32200 0.32274 0.32419 0.32514 0.32717 0.33232 0.33836 0.34441 0.34889 0.34903 0.34944 0.34990 0.35055 0.35267 0.37321 0.41609 0.41650 0.43774 0.44226 0.44823 0.45237 0.45547 0.45851 0.46151 0.46948 0.48199 0.48463 0.49032 0.50067 0.83911 0.98690 1.01342 RFO step: Lambda=-5.65553242D-09. 1 2 0.00137058 0.00000060 0.00000032 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.39976 2.63912 1.88193 2.65177 1.88182 2.36198 2.35957 2.74472 2.59574 1.94739 2.82554 1.94385 1.94109 2.96908 2.94923 2.92196 2.95569 2.89979 2.09278 2.86861 2.09086 2.08487 2.87576 2.09209 2.09063 2.09013 2.07877 2.08898 2.67884 2.68187 2.67288 2.07384 2.66739 2.07279 2.67076 2.07135 2.67427 2.07059 2.07073 1.90465 1.89852 2.13172 2.14940 1.99930 1.95434 1.97396 1.92992 1.84420 1.90047 1.97231 1.87664 1.95915 1.90749 1.96787 1.98613 1.85568 1.89576 1.90638 1.84652 2.01486 1.88358 1.88756 1.89620 1.86805 1.91224 2.17173 2.12719 1.98371 1.97019 1.90143 1.86632 1.91767 1.93674 1.86795 1.91935 1.93610 1.92265 1.88582 1.89878 1.90032 2.10386 2.11101 2.06826 2.13956 1.97380 2.16936 2.12996 1.95249 2.19999 2.11094 2.08370 2.08852 2.10768 2.09221 2.08329 2.09492 2.09239 2.09586 2.09911 2.08973 2.09434 2.08546 2.09934 2.09839 0.06806 -3.10540 0.09302 -3.08767 -2.27416 1.83984 -0.18564 0.95161 -1.21757 3.04014 0.05894 -3.04763 3.12306 0.01649 2.86559 -1.40622 0.71684 0.67097 2.68234 -1.47778 2.89579 -1.26279 0.80452 0.86814 2.99275 -1.22313 -1.23031 0.89430 2.96161 2.83381 -0.34180 -1.45908 1.64850 0.67178 -2.50383 -1.00359 -3.08870 1.08910 -3.08722 1.11085 -0.99453 1.11550 -0.96961 -3.07499 0.99199 -1.14331 3.12671 -3.07316 1.07472 -0.93845 -1.06698 3.08090 1.06773 0.19308 -2.98101 -2.01444 1.09465 2.22392 -0.95017 1.33817 -1.84442 -0.77965 2.32095 -2.84309 0.25751 -2.10963 1.04360 0.01654 -3.11341 2.07884 -1.05112 -3.12621 0.00718 0.00402 3.13742 3.12763 -0.01816 -0.00256 3.13484 -0.00288 3.13458 -3.13626 0.00121 -0.00004 3.14096 -3.13746 0.00354 0.00021 3.13994 -3.13725 0.00248 0.00124 -3.13850 -3.13976 0.00369 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 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-0.00015 -0.00017 -0.00015 -0.00018 -0.00016 -0.00014 -0.00016 0.00008 0.00008 0.00010 0.00010 0.00009 0.00010 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00012 -0.00014 -0.00012 -0.00016 -0.00017 -0.00016 -0.00010 -0.00012 -0.00011 0.00071 0.00065 0.00074 0.00068 0.00066 0.00061 -0.00019 -0.00011 -0.00020 -0.00011 -0.00020 -0.00011 -0.00058 -0.00057 -0.00053 -0.00053 -0.00060 -0.00060 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00007 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00002 0.00002 0.00006 0.00007 0.00002 0.00006 -0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00006 -0.00003 0.00001 0.00009 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00021 -0.00040 0.00002 0.00005 0.00122 0.00127 0.00120 0.00075 0.00080 0.00073 -0.00034 -0.00041 0.00009 0.00003 -0.00048 -0.00042 -0.00045 -0.00063 -0.00058 -0.00060 -0.00023 -0.00021 -0.00025 -0.00031 -0.00030 -0.00033 -0.00027 -0.00026 -0.00029 0.00005 0.00011 0.00011 0.00018 0.00008 0.00014 -0.00018 -0.00019 -0.00019 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 -0.00017 -0.00038 -0.00040 -0.00039 -0.00041 -0.00043 -0.00042 -0.00031 -0.00033 -0.00032 0.00136 0.00117 0.00138 0.00119 0.00134 0.00115 -0.00012 -0.00009 -0.00013 -0.00010 -0.00010 -0.00007 -0.00016 -0.00019 -0.00014 -0.00016 -0.00014 -0.00017 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00006 -0.00002 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00006 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 2.39974 2.63912 1.88193 2.65175 1.88182 2.36201 2.35959 2.74475 2.59575 1.94741 2.82552 1.94383 1.94107 2.96907 2.94926 2.92195 2.95572 2.89973 2.09276 2.86861 2.09086 2.08488 2.87575 2.09209 2.09064 2.09013 2.07877 2.08899 2.67884 2.68187 2.67289 2.07384 2.66739 2.07279 2.67076 2.07135 2.67428 2.07059 2.07073 1.90464 1.89852 2.13171 2.14947 1.99928 1.95436 1.97402 1.92999 1.84422 1.90053 1.97227 1.87666 1.95913 1.90746 1.96788 1.98612 1.85562 1.89573 1.90639 1.84662 2.01487 1.88357 1.88757 1.89621 1.86805 1.91221 2.17176 2.12717 1.98371 1.97020 1.90144 1.86630 1.91767 1.93674 1.86794 1.91934 1.93614 1.92264 1.88582 1.89878 1.90031 2.10384 2.11103 2.06825 2.13951 1.97382 2.16937 2.12998 1.95251 2.19995 2.11094 2.08370 2.08852 2.10768 2.09221 2.08329 2.09492 2.09239 2.09587 2.09912 2.08973 2.09433 2.08546 2.09934 2.09838 0.06785 -3.10580 0.09304 -3.08762 -2.27294 1.84111 -0.18444 0.95237 -1.21677 3.04087 0.05860 -3.04804 3.12316 0.01652 2.86511 -1.40664 0.71639 0.67033 2.68177 -1.47839 2.89556 -1.26300 0.80428 0.86783 2.99245 -1.22346 -1.23058 0.89404 2.96132 2.83386 -0.34169 -1.45897 1.64867 0.67186 -2.50369 -1.00377 -3.08890 1.08891 -3.08739 1.11067 -0.99471 1.11535 -0.96978 -3.07516 0.99162 -1.14371 3.12632 -3.07357 1.07429 -0.93887 -1.06729 3.08057 1.06741 0.19444 -2.97984 -2.01306 1.09584 2.22526 -0.94903 1.33804 -1.84451 -0.77978 2.32085 -2.84319 0.25743 -2.10979 1.04341 0.01641 -3.11357 2.07869 -1.05129 -3.12621 0.00717 0.00405 3.13743 3.12763 -0.01821 -0.00258 3.13476 -0.00289 3.13457 -3.13625 0.00121 -0.00004 3.14095 -3.13740 0.00359 0.00019 3.13993 -3.13727 0.00247 0.00126 -3.13848 -3.13973 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006274 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 20 21 11 15 38 16 39 15 16 9 11 27 8 31 32 10 11 13 12 15 22 16 23 24 14 25 26 28 29 30 17 18 19 33 20 34 21 35 21 36 37 1.2699 1.3966 0.9959 1.4033 0.9958 1.2499 1.2486 1.4524 1.3736 1.0305 1.4952 1.0286 1.0272 1.5712 1.5607 1.5462 1.5641 1.5345 1.1075 1.518 1.1064 1.1033 1.5218 1.1071 1.1063 1.1061 1.1 1.1054 1.4176 1.4192 1.4144 1.0974 1.4115 1.0969 1.4133 1.0961 1.4152 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 9 9 11 8 8 31 7 7 7 10 10 11 6 6 6 12 12 15 8 8 8 16 16 23 1 1 6 9 9 9 14 14 25 8 8 8 28 28 29 12 12 17 2 2 4 3 3 5 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 38 39 11 27 27 31 32 32 10 11 13 11 13 13 12 15 22 15 22 22 16 23 24 23 24 24 6 8 8 14 25 26 25 26 26 28 29 30 29 30 30 17 18 18 4 9 9 5 10 10 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 109.1285 108.7769 122.1385 123.1517 114.5516 111.9752 113.0997 110.5765 105.6649 108.8887 113.0048 107.5237 112.251 109.2913 112.7506 113.7969 106.3224 108.6191 109.2277 105.7979 115.4428 107.9212 108.1494 108.6441 107.0313 109.5635 124.4312 121.8793 113.6582 112.8835 108.9439 106.9321 109.8743 110.9673 107.0255 109.9705 110.9306 110.1599 108.0494 108.792 108.8804 120.5424 120.9518 118.5024 122.5876 113.0902 124.2949 122.0377 111.8697 126.05 120.9477 119.3871 119.6635 120.761 119.8749 119.3637 120.03 119.8854 120.0842 120.2704 119.7328 119.9968 119.4881 120.2831 120.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 39 39 11 11 11 27 27 27 9 9 27 27 31 31 31 32 32 32 7 7 7 11 11 11 13 13 13 7 7 10 10 13 13 7 7 7 10 10 10 11 11 11 6 6 6 15 15 15 22 22 22 6 6 12 12 22 22 8 8 23 23 24 24 9 9 25 25 26 26 12 12 18 18 12 12 17 17 14 14 33 33 14 14 34 34 17 17 35 35 18 18 36 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 16 16 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 9 5 10 12 15 22 12 15 22 1 8 1 8 10 11 13 10 11 13 16 23 24 16 23 24 16 23 24 1 6 1 6 1 6 28 29 30 28 29 30 28 29 30 14 25 26 14 25 26 14 25 26 2 4 2 4 2 4 3 5 3 5 3 5 17 18 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 3.8996 -177.9263 5.3297 -176.9106 -130.2999 105.4153 -10.6362 54.5234 -69.7614 174.1872 3.3771 -174.6162 178.9383 0.945 164.1861 -80.5705 41.0717 38.4436 153.687 -84.6708 165.9165 -72.3524 46.0958 49.7406 171.4718 -70.08 -70.4918 51.2394 169.6876 162.3654 -19.5837 -83.599 94.4519 38.4901 -143.459 -57.5017 -176.9696 62.4008 -176.8849 63.6472 -56.9824 63.9134 -55.5545 -176.1841 56.8371 -65.5069 179.147 -176.0791 61.5769 -53.7692 -61.1334 176.5226 61.1765 11.0629 -170.7993 -115.4189 62.7189 127.4212 -54.441 76.6713 -105.6776 -44.6706 132.9805 -162.8971 14.754 -120.8731 59.7937 0.9479 -178.3852 119.1085 -60.2247 -179.1187 0.4115 0.2305 179.7608 179.1998 -1.0403 -0.1467 179.6132 -0.1653 179.5982 -179.6943 0.0692 -0.0023 179.9639 -179.7634 0.2028 0.0118 179.9053 -179.7512 0.1423 0.0709 -179.8226 -179.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 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AuxInfo=1/0/N:13,21,19,20,17,18,12,10,14,9,16,15,11,8,7,6,3,5,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:39O1OOO1O1NNCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s1s6s8;s9;s8;s12;s2s4s9;s3s5s10;s14;s14;s17;s18;s19s20;s9;s10;s10;s12;s12;s6;s13;s13;s13;s7;s7;s17;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188880 0.000000 3.534085 5.874540 0.000000 4.687546 2.322269 7.177543 0.000000 3.355938 4.032323 2.321027 5.362937 0.000000 2.339229 2.680489 4.904973 3.677130 4.088476 0.000000 3.666771 4.507980 4.540921 6.166813 4.640698 2.639921 0.000000 2.478246 4.408694 3.198753 5.879514 3.518271 2.458239 1.495214 0.000000 2.870864 2.446627 5.866453 2.465429 4.705927 1.452444 4.072895 3.839745 0.000000 3.218887 4.283575 2.420831 6.070624 2.468667 3.286688 2.443948 1.571171 4.534658 0.000000 1.269899 3.575166 3.714705 4.566830 3.396501 1.373605 2.486404 1.560663 2.473666 2.526041 0.000000 4.114238 3.485198 7.277748 3.059014 6.247183 2.512570 4.742562 4.871759 1.564083 5.794134 3.657404 0.000000 2.889397 5.863651 3.141423 7.096759 4.338271 3.679931 2.536449 1.546237 4.940967 2.588297 2.533968 5.860541 0.000000 4.205129 4.792580 7.506525 4.474537 6.925490 3.014997 4.736881 4.905114 2.571634 6.142842 3.826188 1.521784 5.549969 0.000000 3.818488 1.396562 6.254297 1.249905 4.568698 2.502577 4.924955 4.694943 1.534501 4.927473 3.470644 2.516669 5.979704 3.892102 0.000000 3.060327 4.530320 1.403257 6.010746 1.248633 3.900667 3.831632 2.611933 4.838901 1.518006 2.951382 6.294641 3.241354 6.738507 5.047979 0.000000 5.158465 5.594015 8.192163 5.608802 7.790236 3.737863 4.739137 5.274167 3.673848 6.604129 4.554171 2.553014 5.844748 1.417579 4.929463 7.449520 0.000000 3.977668 5.590023 7.433115 4.999290 7.081939 3.627462 5.358539 5.194525 3.157856 6.497511 4.010028 2.559578 5.518868 1.419183 4.545929 6.873519 2.437962 0.000000 5.805174 6.902474 8.762128 6.900533 8.686402 4.781713 5.363521 5.875290 4.862696 7.342976 5.317895 3.858127 6.107624 2.464217 6.225979 8.206302 1.414428 2.822395 0.000000 4.780113 6.895340 8.051851 6.410245 8.052008 4.691472 5.915527 5.799980 4.480522 7.243279 4.854801 3.858585 5.792509 2.460811 5.922377 7.682285 2.817774 1.411522 2.443182 0.000000 5.643838 7.473144 8.699212 7.246068 8.808459 5.189628 5.922684 6.121264 5.194800 7.641789 5.452895 4.372436 6.084606 2.850733 6.649646 8.316068 2.449260 2.451308 1.413306 1.415161 0.000000 2.372263 3.183045 5.650911 2.715684 4.624354 2.059166 4.606889 4.047609 1.107452 4.772343 2.504907 2.194010 4.899334 2.827849 2.122839 4.795057 4.123230 2.881880 5.124076 4.183960 5.152855 0.000000 4.148009 5.270007 2.566407 7.150883 3.217964 4.256346 2.760953 2.182341 5.575062 1.106434 3.477604 6.753368 2.739626 6.997354 5.993694 2.145325 7.311006 7.354829 7.939380 7.976306 8.256520 5.832992 0.000000 3.688892 3.521138 3.320012 5.553702 2.589947 3.116105 2.540509 2.183045 4.273585 1.103267 2.817412 5.503077 3.514400 6.076721 4.403779 2.121932 6.520926 6.636279 7.423181 7.521116 7.886032 4.717618 1.805241 0.000000 4.828453 3.379573 7.702415 3.365074 6.587753 2.811358 4.674468 5.103068 2.190042 5.935018 4.126408 1.107087 6.233436 2.164938 2.754299 6.619155 2.624755 3.464871 4.037268 4.625400 4.858790 3.100264 6.828851 5.483096 0.000000 4.740440 3.856989 7.984598 2.711215 6.789904 3.426616 5.807578 5.829088 2.162912 6.661050 4.496328 1.106315 6.796260 2.178220 2.657421 6.994489 3.277832 2.882601 4.495292 4.211711 4.873893 2.492675 7.669476 6.343195 1.779552 0.000000 3.207559 2.773213 5.247446 4.192814 4.474145 1.030516 2.082516 2.477510 2.192851 3.236150 2.031031 2.872152 3.835407 3.360495 2.970126 4.184420 3.723647 4.233571 4.795351 5.198106 5.442971 3.019019 4.064870 2.874690 2.776030 3.879784 0.000000 3.125396 6.254530 4.169947 7.272261 5.251446 3.776980 2.780148 2.186871 4.943443 3.543898 2.802748 5.607189 1.106052 5.023972 6.185505 4.241659 5.191889 4.897748 5.253672 4.959388 5.141555 4.876605 3.752538 4.342669 6.021251 6.552939 3.949056 0.000000 2.611117 6.110490 2.544220 7.152153 4.011774 4.075077 3.484592 2.194582 5.158777 2.875027 2.745809 6.220446 1.100036 5.956547 6.133155 2.974240 6.452664 5.715478 6.716689 6.007032 6.508294 4.897615 3.112943 3.896380 6.736455 7.047559 4.453141 1.785324 0.000000 3.943282 6.577530 3.319063 8.015017 4.809517 4.554153 2.820577 2.188839 5.897759 2.812164 3.502060 6.793148 1.105440 6.482009 6.857823 3.598700 6.624807 6.528708 6.819901 6.723328 6.869621 5.943386 2.506149 3.760575 7.057176 7.771115 4.525493 1.798076 1.794177 0.000000 3.973454 5.172098 5.223490 6.595803 5.511665 2.981690 1.028642 2.108282 4.318248 3.359404 2.884235 4.704793 2.657238 4.388832 5.389172 4.667151 4.168893 4.974107 4.587863 5.328341 5.156457 4.813201 3.606677 3.558074 4.657560 5.800834 2.478418 2.482221 3.688276 2.955510 0.000000 4.511927 5.021092 4.688562 6.898574 4.898681 3.543701 1.027180 2.120353 4.965660 2.517154 3.369100 5.649069 2.988487 5.704498 5.648735 4.026441 5.604068 6.375208 6.194029 6.897645 6.819127 5.544635 2.453793 2.536762 5.465062 6.709738 2.878584 3.388451 3.953976 2.896840 1.689942 0.000000 5.695043 5.415035 8.508898 5.661421 7.966922 3.897014 4.683143 5.469311 3.908118 6.674658 4.898458 2.752358 6.225954 2.177306 4.944760 7.649763 1.097429 3.433556 2.177470 3.915188 3.441156 4.598336 7.340296 6.436979 2.357108 3.511890 3.617583 5.676779 6.940543 6.909936 4.175344 5.428492 0.000000 3.628944 5.411756 7.153212 4.539803 6.682888 3.705562 5.746117 5.325450 3.002875 6.480355 3.956476 2.770999 5.662283 2.183573 4.245850 6.614518 3.436050 1.096875 3.919208 2.171156 3.440136 2.380615 7.411790 6.640459 3.837227 2.839285 4.506599 5.180298 5.663937 6.735778 5.521502 6.771920 4.345504 0.000000 6.704872 7.632487 9.458774 7.787117 9.464459 5.560154 5.752303 6.462058 5.764001 7.922755 6.109002 4.730765 6.655819 3.453384 7.073791 8.914036 2.178773 3.918480 1.096109 3.438869 2.179901 6.124254 8.415556 7.980482 4.713128 5.392335 5.407439 5.774632 7.368460 7.236500 4.890952 6.463959 2.503708 5.015308 0.000000 5.061392 7.620833 8.255394 7.003369 8.404671 5.419950 6.642369 6.336003 5.183502 7.754237 5.376414 4.732495 6.129127 3.449610 6.594120 8.036900 3.913468 2.174187 3.437616 1.095711 2.180302 4.683374 8.473496 8.139176 5.593773 4.970545 6.031648 5.285940 6.177809 7.068663 6.077900 7.623532 5.010887 2.492808 4.346996 0.000000 6.452581 8.533601 9.352064 8.325392 9.660480 6.174849 6.655238 6.853922 6.256658 8.408094 6.314858 5.468197 6.615667 3.946510 7.727836 9.090581 3.444023 3.444487 2.181760 2.182850 1.095781 6.165164 8.939638 8.732496 5.933701 5.948053 6.404391 5.589762 7.025110 7.317247 5.810294 7.498558 4.347812 4.343658 2.515329 2.514641 0.000000 5.002147 0.995876 6.414720 2.399665 4.357104 3.668910 5.403876 5.282694 3.307046 4.956204 4.490727 4.253560 6.739923 5.648728 1.963072 5.049807 6.469681 6.435264 7.809377 7.777043 8.389685 3.941403 5.902686 4.122514 4.098766 4.440750 3.745467 7.192533 6.930320 7.418030 6.114855 5.827830 6.242449 6.183750 8.533372 8.480845 9.461108 0.000000 3.860273 6.225264 0.995817 7.319360 2.390771 5.466661 5.439068 4.046416 6.246605 3.281267 4.290684 7.713966 3.971044 7.998921 6.525807 1.964784 8.805035 7.820236 9.393103 8.471342 9.240622 5.899800 3.514191 4.061379 8.217546 8.316772 5.926418 4.927241 3.205121 4.227921 6.114403 5.641585 9.175133 7.410265 10.152934 8.585830 9.897957 6.673860 0.000000 0.4074626 0.2089376 0.1634505 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11706 LenP2D= 37119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.05D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.13198733672 -1028.01710652305 0.114880813676 -1028.44293451044 -0.425827987398 -1028.49263472708 -0.049700216636 -1028.64410191729 -0.151467190212 -1028.64951679704 -0.005414879749 -1028.65037242790 -0.000855630863 -1028.65061029929 -0.000237871381 -1028.65062457551 -0.000014276229 -1028.65038413048 0.000240445038 -1028.65038498091 -0.000000850436 -1028.65038301260 0.000001968313 -1028.65038619214 -0.000003179538 -1028.65038626091 -0.000000068769 -1028.65038626360 -0.000000002689 -1028.65038626387 -0.000000000270 -1028.65038626390 -0.000000000037 -1028.65038626392 -0.000000000020 -1028.65038626 18 1.024798196717e+03 -5.929342478004e+03 2.114213360612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46060320e-01 1.26466521e+00 -1.19100062e+00 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011039274 -0.001517726 0.069401780 -0.006937037 0.008750683 -0.029221608 -0.012091749 0.021795588 0.019710279 -0.003674779 -0.052880373 0.048097873 -0.002802858 -0.070556877 -0.010604638 0.007531324 0.002966393 0.004172824 -0.000633469 -0.007047188 -0.000746032 0.008774383 0.002387712 -0.001952600 -0.011039270 -0.007123212 0.012833991 -0.001699902 -0.000437127 -0.022306216 -0.010842000 -0.003644284 -0.064135983 0.009341040 -0.007614309 -0.007820298 -0.003335940 -0.001129119 0.017654332 -0.001274920 -0.009339375 -0.004167046 0.007294071 0.040220805 -0.021075133 -0.000321837 0.045564088 0.000934802 -0.002102801 -0.000274501 -0.004046697 -0.000216335 -0.002119486 0.003273516 -0.000286023 0.008778666 -0.007038818 0.004677669 0.000880246 0.010390046 0.004894267 0.008722623 0.002760811 -0.004185797 0.001488334 -0.019369126 0.002344024 -0.001934007 0.004436067 0.001035458 0.001396337 0.008967787 -0.002829290 0.001983479 0.003074052 -0.003415149 0.001330963 0.001977942 -0.002733501 0.004452390 0.000047999 0.005248841 0.000156747 -0.001603356 0.001287591 0.000694767 -0.001809390 -0.002869230 0.005487453 -0.007405818 0.009917179 -0.002072261 0.003111840 -0.008694963 0.007771340 -0.007319006 -0.001879746 -0.001611472 -0.004396279 0.000042763 -0.004372798 0.002880163 0.000362907 0.004171687 -0.003547102 0.002167547 0.000739852 0.003772187 0.002516531 0.004581651 0.001067756 0.002603906 0.001340657 0.004072988 0.002787822 -0.001988345 -0.004073886 0.070556877 0.015708754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.67364910311 -1028.67366271595 -0.000013612846 -1028.67366258278 0.000000133168 -1028.67366278644 -0.000000203656 -1028.67366281264 -0.000000026198 -1028.67366281577 -0.000000003137 -1028.67366281616 -0.000000000387 -1028.67366281622 -0.000000000057 -1028.67366281623 -0.000000000011 -1028.67366282 9 1.023837602127e+03 -5.853499024553e+03 2.076987591214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.817122 -18.808243 -18.771032 -18.764518 -18.730131 -14.019836 -14.002718 -10.041325 -10.038707 -9.993272 -9.967831 -9.962017 -9.926814 -9.920270 -9.917005 -9.910239 -9.908937 -9.908670 -9.908283 -9.905819 -9.886298 -1.022901 -1.014099 -0.944375 -0.942079 -0.933970 -0.854151 -0.830888 -0.780964 -0.727631 -0.717545 -0.680737 -0.676317 -0.655159 -0.616003 -0.590614 -0.565157 -0.553068 -0.544272 -0.529198 -0.516134 -0.489091 -0.473250 -0.458777 -0.452124 -0.428260 -0.425169 -0.419104 -0.416525 -0.410637 -0.403418 -0.400470 -0.397064 -0.391926 -0.375783 -0.368744 -0.365086 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0.622230 0.634884 0.651627 0.659710 0.669128 0.675617 0.694918 0.719819 0.729591 0.737580 0.747498 0.766427 0.773266 0.791183 0.804740 0.818602 0.828072 0.839781 0.851085 0.856075 0.882095 0.894310 0.897352 0.906690 0.917070 0.925913 0.940605 0.947758 0.953176 0.958778 0.983326 0.992690 1.006324 1.028582 1.036008 1.056459 1.059157 1.090883 1.108309 1.130113 1.140874 1.156618 1.168575 1.173477 1.181793 1.220437 1.236292 1.272614 1.298014 1.331853 1.366919 1.401590 1.457904 1.492969 1.556833 1.607733 1.628151 1.696004 1.722785 1.815616 22.303954 22.369308 22.433668 22.505671 22.537409 22.552478 22.595847 22.602813 22.635792 22.642755 22.654552 22.669191 22.680534 22.774183 31.473495 31.551774 41.447389 41.459026 41.527797 41.544311 41.609212 29.116119 29.116094 29.116943 29.116913 29.117206 22.043746 22.048705 15.956455 15.957708 15.955906 15.960360 15.957359 15.954991 15.955778 15.956055 15.955941 15.954975 15.956157 15.956022 15.954633 15.955789 2.509112 2.511361 2.435732 2.832544 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105.841070 105.840548 1.023837602127D+03 PT10375.800S 2017-10-10T16:12:38.000+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 37 38 39 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216328 -0.432429 -0.418402 -0.183534 -0.195346 -0.381282 -0.596229 0.098041 -0.154417 -0.495962 0.196991 -0.646931 -0.740094 0.543536 0.166584 0.177685 -0.430056 -0.390828 -0.256586 -0.228308 -0.247887 0.303861 0.235375 0.248591 0.239132 0.236181 0.333653 0.235870 0.273992 0.204329 0.297091 0.265945 0.249781 0.240318 0.234228 0.230223 0.233061 0.388499 0.381655 0.00000 -14.01984 -14.00272 -10.04132 -10.03871 -9.99327 -9.96783 -9.96202 -9.92681 -9.92027 -9.91701 -9.91024 -9.90894 -9.90867 -9.90828 -9.90582 -9.88630 -1.02290 -1.01410 -0.94437 -0.94208 -0.93397 -0.85415 -0.83089 -0.78096 -0.72763 -0.71755 -0.68074 -0.67632 -0.65516 -0.61600 -0.59061 -0.56516 -0.55307 -0.54427 -0.52920 -0.51613 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81712 -18.80824 -18.77103 -18.76452 -18.73013 -14.01984 -14.00272 -10.04132 -10.03871 -9.99327 -9.96783 -9.96202 -9.92681 -9.92027 -9.91701 -9.91024 -9.90894 -9.90867 -9.90828 -9.90582 -9.88630 -1.02290 -1.01410 -0.94437 -0.94208 -0.93397 -0.85415 -0.83089 -0.78096 -0.72763 -0.71755 -0.68074 -0.67632 -0.65516 -0.61600 -0.59061 -0.56516 -0.55307 -0.54427 -0.52920 -0.51613 -0.48909 -0.47325 -0.45878 -0.45212 -0.42826 -0.42517 -0.41910 -0.41653 -0.41064 -0.40342 -0.40047 -0.39706 -0.39193 -0.37578 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85917 0.96955 0.87108 1.14075 1.20401 1.03540 0.41887 0.42145 0.23043 1.13238 0.85936 0.95655 0.88329 1.11648 1.15604 1.17012 0.34104 0.37360 0.41554 1.13238 0.85936 0.95499 0.88942 1.21348 1.18464 1.04426 0.45904 0.41463 0.26224 1.13254 0.85914 0.97769 0.85412 1.16266 1.09805 1.11310 0.40806 0.23573 0.38882 1.13255 0.85913 0.97910 0.85104 1.07133 1.05637 1.24398 0.38544 0.21565 0.42978 1.15912 0.83108 0.82146 0.73033 1.08959 1.01988 1.01545 0.32461 0.21058 0.16517 1.15935 0.83106 0.82923 0.81577 0.97097 1.14169 0.95486 0.22031 0.48212 0.25164 1.17446 0.81391 0.73238 0.53225 0.84234 0.87943 0.80359 0.07949 0.06434 -0.03718 1.17429 0.81407 0.73118 0.59380 0.85812 0.79372 0.96898 0.03420 -0.01872 0.18167 1.17425 0.81411 0.72772 0.66040 0.86553 0.93399 0.88733 0.09726 0.17004 0.17276 1.17454 0.81395 0.78799 0.26164 0.79055 0.83851 0.85347 0.12599 0.08345 0.02826 1.17426 0.81411 0.72073 0.71919 0.84055 0.91592 0.91980 0.10111 0.18012 0.22876 1.17424 0.81427 0.72532 0.69782 0.92355 0.86742 0.92237 0.20670 0.17247 0.20799 1.17441 0.81399 0.75711 0.38754 0.80140 0.85768 0.91720 0.09962 -0.06698 -0.28036 1.17470 0.81380 0.81251 0.24475 0.76430 0.91425 0.73725 0.11688 0.10980 0.14549 1.17470 0.81389 0.81208 0.23955 0.74759 0.84454 0.82134 0.16327 0.07102 0.11640 1.17440 0.81405 0.75238 0.55381 0.80825 0.87109 0.92962 0.20833 0.12254 0.21174 1.17438 0.81404 0.75184 0.55555 0.80937 0.88239 0.92304 0.19277 0.16121 0.09781 1.17442 0.81415 0.75533 0.51965 0.80198 0.87669 0.92405 0.19833 0.13212 0.03050 1.17442 0.81414 0.75568 0.52867 0.79659 0.86686 0.93951 0.16584 0.05768 0.14029 1.17442 0.81417 0.75495 0.53448 0.80685 0.88403 0.91153 0.21629 0.16042 -0.01246 0.50231 0.20706 0.50751 0.25727 0.50590 0.23645 0.51357 0.26963 0.50736 0.23666 0.47209 0.17125 0.50954 0.27855 0.50557 0.21383 0.51031 0.28570 0.49812 0.21325 0.49958 0.20905 0.51674 0.25304 0.51530 0.25120 0.51626 0.25859 0.51588 0.25517 0.51584 0.25491 0.47135 0.14220 0.47247 0.14519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283213 -0.404410 -0.414437 -0.229921 -0.224374 -0.367266 -0.656982 0.114977 -0.131327 -0.503379 0.241637 -0.614552 -0.712141 0.538400 0.166251 0.195614 -0.446217 -0.362394 -0.227216 -0.239677 -0.244679 0.290632 0.235218 0.257644 0.216803 0.255982 0.356668 0.211911 0.280602 0.203983 0.288626 0.291372 0.230219 0.233505 0.225152 0.228947 0.229257 0.386448 0.382337 0.00000 -5.29728108e-02 1.67329523e+00 -1.49109063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1346 4.2531 -3.7900 5.6983 -118.5740 -124.3608 -113.4080 0.0183 3.6238 1.0841 0.2069 -5.5798 5.3729 0.0183 3.6238 1.0841 -15.7207 46.4399 11.5044 3.2973 37.4581 15.1582 -4.5406 -3.8650 -33.2128 -2.7743 -5545.4523 -2578.8892 -844.0694 -24.8099 28.0414 96.3651 -114.0995 74.7356 -149.8262 -1251.0731 -864.0397 -479.5213 -39.5537 133.8229 -2.2348 0 -1028.6736628 4.274E-9 8.152E-6 0.153845,-4.1484716,3.9946265,0.0136182,2.6942129,0.8059785 C01 [X(C14H18N2O5)] -0.0529728 1.6732952 -1.4910906 @ -0.000003773 0.000001123 -0.000008099 -0.000005165 0.000001471 -0.000005944 0.000006626 -0.000012149 -0.000010309 -0.000002064 -0.000019546 -0.000000322 -0.000003003 -0.000015427 -0.000005048 -0.000014651 0.000007048 -0.000008428 -0.000000152 0.000011053 0.000001742 0.000012221 0.000006928 -0.000003663 0.000032943 -0.000024692 -0.000003669 -0.000006922 -0.000009829 0.000004446 0.000005570 -0.000002241 0.000010449 -0.000026937 0.000007870 0.000002731 0.000000094 -0.000005361 -0.000001133 0.000001371 -0.000005410 0.000009298 -0.000000009 0.000027978 -0.000002001 -0.000006820 0.000037260 0.000002171 0.000005136 -0.000001099 0.000002551 -0.000002192 -0.000001434 -0.000000472 0.000001404 -0.000003340 0.000004734 -0.000000807 -0.000005628 0.000003322 0.000001491 -0.000002422 0.000004676 -0.000011035 0.000001180 -0.000000312 0.000002520 0.000005858 -0.000004070 0.000003010 0.000005657 -0.000003415 0.000001209 -0.000000043 -0.000000567 0.000003929 -0.000003630 -0.000006031 -0.000002970 0.000002071 -0.000002062 0.000003460 0.000000010 0.000002297 0.000000413 0.000002520 0.000000847 0.000001926 0.000002976 0.000002181 0.000000531 0.000000621 0.000003807 0.000004414 0.000000184 0.000000902 0.000001410 -0.000000356 0.000001289 -0.000003468 -0.000002295 0.000002286 0.000002634 -0.000002066 0.000004903 -0.000001725 -0.000006006 0.000004007 0.000001530 -0.000005017 0.000006756 -0.000000545 0.000003354 -0.000007213 -0.000001602 0.000002829 -0.000002636 276.1601999999998 AuxInfo=1/0/N:13,21,19,20,17,18,12,10,14,9,16,15,11,8,7,6,3,5,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:39O1OOO1O1NNCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s1s6s8;s9;s8;s12;s2s4s9;s3s5s10;s14;s14;s17;s18;s19s20;s9;s10;s10;s12;s12;s6;s13;s13;s13;s7;s7;s17;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000185515 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:13,21,19,20,17,18,12,10,14,9,16,15,11,8,7,6,3,5,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:39O1OOO1O1NNCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s1s6s8;s9;s8;s12;s2s4s9;s3s5s10;s14;s14;s17;s18;s19s20;s9;s10;s10;s12;s12;s6;s13;s13;s13;s7;s7;s17;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10394.inp" -scrdir="/scratch/" chk=000185515-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 000185515 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000045 0.085033 0.027638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.0001804182 246 576 246 78 78 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:13,21,19,20,17,18,12,10,14,9,16,15,11,8,7,6,3,5,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:39O1OOO1O1NNCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s1s6s8;s9;s8;s12;s2s4s9;s3s5s10;s14;s14;s17;s18;s19s20;s9;s10;s10;s12;s12;s6;s13;s13;s13;s7;s7;s17;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188880 0.000000 3.534085 5.874540 0.000000 4.687545 2.322268 7.177543 0.000000 3.355938 4.032323 2.321028 5.362936 0.000000 2.339228 2.680489 4.904972 3.677129 4.088475 0.000000 3.666771 4.507980 4.540921 6.166812 4.640698 2.639921 0.000000 2.478246 4.408694 3.198753 5.879514 3.518271 2.458239 1.495214 0.000000 2.870864 2.446627 5.866453 2.465429 4.705927 1.452444 4.072895 3.839746 0.000000 3.218886 4.283575 2.420831 6.070624 2.468668 3.286688 2.443948 1.571170 4.534658 0.000000 1.269899 3.575166 3.714705 4.566830 3.396502 1.373605 2.486404 1.560663 2.473666 2.526041 0.000000 4.114238 3.485198 7.277747 3.059014 6.247183 2.512570 4.742562 4.871759 1.564083 5.794134 3.657404 0.000000 2.889397 5.863651 3.141422 7.096758 4.338271 3.679931 2.536450 1.546237 4.940967 2.588297 2.533968 5.860541 0.000000 4.205129 4.792580 7.506525 4.474537 6.925490 3.014998 4.736881 4.905114 2.571635 6.142842 3.826188 1.521784 5.549969 0.000000 3.818488 1.396562 6.254297 1.249905 4.568698 2.502576 4.924954 4.694943 1.534501 4.927473 3.470644 2.516669 5.979704 3.892102 0.000000 3.060327 4.530321 1.403256 6.010746 1.248634 3.900667 3.831632 2.611933 4.838901 1.518006 2.951382 6.294641 3.241353 6.738508 5.047980 0.000000 5.158465 5.594014 8.192163 5.608802 7.790236 3.737863 4.739136 5.274167 3.673848 6.604128 4.554171 2.553014 5.844748 1.417578 4.929463 7.449520 0.000000 3.977669 5.590023 7.433116 4.999290 7.081939 3.627463 5.358540 5.194526 3.157856 6.497511 4.010029 2.559578 5.518869 1.419183 4.545929 6.873519 2.437962 0.000000 5.805174 6.902474 8.762128 6.900533 8.686402 4.781714 5.363522 5.875290 4.862696 7.342976 5.317895 3.858127 6.107625 2.464217 6.225979 8.206302 1.414429 2.822395 0.000000 4.780114 6.895340 8.051852 6.410245 8.052008 4.691472 5.915527 5.799981 4.480522 7.243279 4.854802 3.858585 5.792510 2.460811 5.922377 7.682285 2.817774 1.411522 2.443182 0.000000 5.643838 7.473143 8.699212 7.246067 8.808459 5.189628 5.922683 6.121264 5.194799 7.641789 5.452894 4.372436 6.084606 2.850732 6.649645 8.316067 2.449260 2.451308 1.413305 1.415161 0.000000 2.372264 3.183045 5.650911 2.715684 4.624355 2.059166 4.606889 4.047609 1.107452 4.772343 2.504908 2.194009 4.899334 2.827849 2.122839 4.795057 4.123230 2.881880 5.124076 4.183960 5.152855 0.000000 4.148008 5.270007 2.566406 7.150882 3.217964 4.256346 2.760953 2.182341 5.575062 1.106434 3.477604 6.753368 2.739625 6.997354 5.993694 2.145325 7.311006 7.354829 7.939380 7.976306 8.256519 5.832992 0.000000 3.688891 3.521137 3.320012 5.553701 2.589947 3.116105 2.540509 2.183045 4.273584 1.103267 2.817412 5.503076 3.514400 6.076721 4.403778 2.121932 6.520925 6.636278 7.423181 7.521115 7.886031 4.717617 1.805241 0.000000 4.828453 3.379573 7.702415 3.365074 6.587752 2.811358 4.674467 5.103068 2.190042 5.935017 4.126407 1.107087 6.233435 2.164937 2.754298 6.619154 2.624754 3.464870 4.037268 4.625400 4.858789 3.100264 6.828851 5.483096 0.000000 4.740440 3.856990 7.984598 2.711215 6.789904 3.426616 5.807578 5.829089 2.162912 6.661050 4.496329 1.106315 6.796260 2.178220 2.657421 6.994489 3.277831 2.882601 4.495292 4.211711 4.873892 2.492675 7.669477 6.343195 1.779552 0.000000 3.207559 2.773212 5.247446 4.192813 4.474145 1.030517 2.082516 2.477510 2.192851 3.236150 2.031031 2.872152 3.835408 3.360495 2.970125 4.184420 3.723647 4.233571 4.795351 5.198107 5.442971 3.019019 4.064870 2.874690 2.776029 3.879784 0.000000 3.125396 6.254529 4.169947 7.272260 5.251446 3.776980 2.780148 2.186870 4.943442 3.543897 2.802747 5.607189 1.106052 5.023972 6.185505 4.241658 5.191889 4.897748 5.253672 4.959389 5.141554 4.876605 3.752537 4.342669 6.021250 6.552939 3.949055 0.000000 2.611116 6.110489 2.544220 7.152152 4.011774 4.075077 3.484592 2.194581 5.158776 2.875026 2.745808 6.220445 1.100036 5.956547 6.133154 2.974239 6.452664 5.715478 6.716689 6.007033 6.508294 4.897616 3.112942 3.896379 6.736454 7.047559 4.453141 1.785325 0.000000 3.943282 6.577530 3.319064 8.015017 4.809518 4.554154 2.820578 2.188840 5.897759 2.812164 3.502060 6.793148 1.105439 6.482009 6.857824 3.598700 6.624807 6.528708 6.819901 6.723328 6.869621 5.943387 2.506150 3.760576 7.057176 7.771116 4.525493 1.798075 1.794177 0.000000 3.973454 5.172099 5.223490 6.595804 5.511666 2.981691 1.028642 2.108282 4.318249 3.359403 2.884235 4.704793 2.657238 4.388832 5.389172 4.667150 4.168894 4.974108 4.587864 5.328342 5.156457 4.813202 3.606677 3.558074 4.657561 5.800835 2.478419 2.482220 3.688275 2.955510 0.000000 4.511927 5.021092 4.688561 6.898574 4.898681 3.543701 1.027180 2.120353 4.965660 2.517153 3.369099 5.649068 2.988488 5.704498 5.648735 4.026441 5.604067 6.375208 6.194029 6.897645 6.819126 5.544636 2.453793 2.536762 5.465062 6.709738 2.878584 3.388450 3.953975 2.896840 1.689942 0.000000 5.695043 5.415035 8.508898 5.661421 7.966922 3.897015 4.683143 5.469311 3.908119 6.674658 4.898458 2.752359 6.225955 2.177306 4.944760 7.649763 1.097429 3.433556 2.177471 3.915188 3.441156 4.598337 7.340297 6.436979 2.357108 3.511890 3.617584 5.676779 6.940542 6.909936 4.175344 5.428492 0.000000 3.628944 5.411756 7.153212 4.539803 6.682888 3.705561 5.746117 5.325450 3.002875 6.480354 3.956476 2.770999 5.662283 2.183573 4.245850 6.614518 3.436050 1.096875 3.919208 2.171156 3.440136 2.380615 7.411790 6.640458 3.837227 2.839285 4.506599 5.180298 5.663936 6.735777 5.521502 6.771920 4.345505 0.000000 6.704872 7.632487 9.458774 7.787117 9.464459 5.560155 5.752303 6.462058 5.764002 7.922754 6.109001 4.730765 6.655819 3.453384 7.073791 8.914036 2.178774 3.918480 1.096109 3.438869 2.179900 6.124254 8.415557 7.980482 4.713128 5.392335 5.407439 5.774632 7.368460 7.236499 4.890952 6.463959 2.503708 5.015308 0.000000 5.061392 7.620833 8.255394 7.003368 8.404671 5.419950 6.642369 6.336003 5.183501 7.754237 5.376414 4.732495 6.129127 3.449610 6.594120 8.036900 3.913468 2.174187 3.437615 1.095711 2.180302 4.683373 8.473496 8.139175 5.593772 4.970545 6.031648 5.285941 6.177810 7.068662 6.077900 7.623532 5.010887 2.492808 4.346996 0.000000 6.452582 8.533601 9.352064 8.325392 9.660480 6.174849 6.655238 6.853922 6.256659 8.408093 6.314858 5.468197 6.615668 3.946510 7.727836 9.090581 3.444023 3.444488 2.181760 2.182850 1.095782 6.165164 8.939639 8.732496 5.933700 5.948053 6.404392 5.589763 7.025110 7.317247 5.810294 7.498558 4.347812 4.343658 2.515329 2.514642 0.000000 5.002147 0.995877 6.414721 2.399665 4.357104 3.668910 5.403877 5.282695 3.307047 4.956204 4.490728 4.253561 6.739923 5.648728 1.963072 5.049808 6.469681 6.435265 7.809378 7.777044 8.389685 3.941404 5.902687 4.122514 4.098767 4.440751 3.745468 7.192533 6.930320 7.418031 6.114856 5.827830 6.242449 6.183751 8.533372 8.480845 9.461108 0.000000 3.860273 6.225265 0.995817 7.319360 2.390772 5.466661 5.439068 4.046416 6.246605 3.281268 4.290684 7.713966 3.971044 7.998922 6.525807 1.964784 8.805035 7.820237 9.393103 8.471342 9.240622 5.899801 3.514191 4.061380 8.217546 8.316773 5.926418 4.927241 3.205120 4.227921 6.114403 5.641586 9.175133 7.410265 10.152934 8.585830 9.897957 6.673861 0.000000 C14H18N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:13,21,19,20,17,18,12,10,14,9,16,15,11,8,7,6,3,5,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:39O1OOO1O1NNCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s1s6s8;s9;s8;s12;s2s4s9;s3s5s10;s14;s14;s17;s18;s19s20;s9;s10;s10;s12;s12;s6;s13;s13;s13;s7;s7;s17;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074626 0.2089376 0.1634505 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= 13203 NPrTT= 67656 LenC2= 11706 LenP2D= 37119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.05D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.15855308092 -1027.94063912140 0.217913959519 -1028.42821619096 -0.487577069563 -1028.50916620024 -0.080950009277 -1028.66225204646 -0.153085846224 -1028.67211818191 -0.009866135450 -1028.67324647748 -0.001128295569 -1028.67357055587 -0.000324078389 -1028.67358941596 -0.000018860093 -1028.67359697589 -0.000007559925 -1028.67359667818 0.000000297705 -1028.67359729657 -0.000000618386 -1028.67359925544 -0.000001958876 -1028.67359934334 -0.000000087902 -1028.67359934659 -0.000000003241 -1028.67359934707 -0.000000000481 -1028.67359934709 -0.000000000026 -1028.67359934711 -0.000000000012 -1028.67359935 18 1.023837861853e+03 -5.853499643499e+03 2.076988001881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.74D+02 6.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.49D+02 3.55D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.56D-01 8.02D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.86D-04 1.34D-03. 83 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.45D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.00D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.27D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.150 -21.246 187.290 6.230 1.614 161.791 248.465 -38.254 344.992 17.485 2.907 344.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5735.500S 2017-10-10T16:36:49.000+02:00 -18.81713 -18.80824 -18.77103 -18.76450 -18.73012 -14.01983 -14.00272 -10.04132 -10.03870 -9.99326 -9.96783 -9.96201 -9.92682 -9.92026 -9.91700 -9.91023 -9.90893 -9.90867 -9.90828 -9.90582 -9.88630 -1.02290 -1.01409 -0.94437 -0.94208 -0.93396 -0.85415 -0.83089 -0.78096 -0.72763 -0.71754 -0.68073 -0.67631 -0.65516 -0.61600 -0.59061 -0.56516 -0.55306 -0.54427 -0.52920 -0.51613 -0.48909 -0.47325 -0.45878 -0.45212 -0.42826 -0.42517 -0.41910 -0.41653 -0.41063 -0.40342 -0.40047 -0.39706 -0.39193 -0.37578 -0.36874 -0.36508 -0.36347 -0.35289 -0.34548 -0.34466 -0.33460 -0.32858 -0.32730 -0.32111 -0.31520 -0.31008 -0.30259 -0.29906 -0.27903 -0.27207 -0.24915 -0.23043 -0.22882 -0.22474 -0.22300 -0.21031 -0.19425 -0.05949 -0.05428 -0.04081 -0.03679 -0.02242 0.03133 0.03905 0.05205 0.08662 0.09045 0.09616 0.10246 0.10589 0.10721 0.11259 0.12158 0.12566 0.12683 0.12961 0.13475 0.13879 0.14106 0.15202 0.15454 0.16088 0.16436 0.16672 0.18161 0.18177 0.18991 0.19572 0.20099 0.20663 0.21224 0.21813 0.22307 0.23658 0.25172 0.26041 0.26412 0.27051 0.27364 0.28948 0.29216 0.29663 0.30432 0.31033 0.31291 0.31702 0.32693 0.33725 0.34482 0.34952 0.35560 0.35818 0.36238 0.36724 0.38002 0.38959 0.39526 0.39774 0.40150 0.40838 0.41129 0.41899 0.42492 0.42670 0.44079 0.45493 0.46369 0.47096 0.48565 0.49177 0.49641 0.50410 0.50722 0.52633 0.52908 0.53626 0.54588 0.55609 0.56738 0.58717 0.59645 0.60686 0.61450 0.61718 0.62221 0.63488 0.65162 0.65974 0.66915 0.67561 0.69492 0.71982 0.72962 0.73756 0.74750 0.76645 0.77328 0.79119 0.80476 0.81860 0.82807 0.83979 0.85110 0.85607 0.88210 0.89431 0.89738 0.90670 0.91708 0.92592 0.94061 0.94775 0.95318 0.95878 0.98334 0.99270 1.00634 1.02857 1.03597 1.05647 1.05915 1.09087 1.10833 1.13013 1.14087 1.15663 1.16857 1.17347 1.18179 1.22047 1.23627 1.27263 1.29802 1.33184 1.36690 1.40160 1.45791 1.49297 1.55686 1.60774 1.62816 1.69600 1.72278 1.81565 22.30396 22.36931 22.43367 22.50568 22.53741 22.55248 22.59585 22.60282 22.63580 22.64276 22.65455 22.66919 22.68054 22.77419 31.47350 31.55178 41.44739 41.45903 41.52780 41.54432 41.60922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283307 -0.404424 -0.414452 -0.229925 -0.224413 -0.367401 -0.656967 0.114564 -0.131140 -0.503285 0.242021 -0.614855 -0.711977 0.538581 0.166297 0.195704 -0.446158 -0.362472 -0.227256 -0.239686 -0.244677 0.290539 0.235216 0.257620 0.216834 0.256009 0.356640 0.211894 0.280604 0.203965 0.288632 0.291381 0.230216 0.233484 0.225180 0.228944 0.229277 0.386464 0.382329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.283307 -0.017960 -0.032123 -0.229925 -0.224413 -0.010761 -0.076954 0.114564 0.159399 -0.010449 0.242021 -0.142011 -0.015514 0.538581 0.166297 0.195704 -0.215942 -0.128988 -0.002076 -0.010743 -0.015400 0.00000 8.45865950e-02 -1.31386647e+00 1.81469774e+00 1.71149782e+02 -2.12463804e+01 1.87289967e+02 6.22998458e+00 1.61372325e+00 1.61790557e+02 -15.6790 -8.3380 -4.9188 -3.3472 -0.0009 -0.0006 0.0004 11.2975 18.3611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2581 9.2021 18.0736 25.3803 36.4995 45.3748 63.2565 84.2437 87.0702 120.7757 139.6816 150.9757 207.6410 225.0497 236.5981 254.6049 269.8132 275.4098 324.1682 330.5895 345.0962 374.1049 401.8337 409.2950 422.2999 469.2202 476.4042 514.7503 534.7672 563.0518 576.0561 584.6420 591.7369 616.7150 626.5916 674.7633 684.5788 702.2520 725.1327 745.6657 753.9325 789.5529 796.8852 817.9060 851.2220 852.2125 870.2876 884.2372 910.2687 923.0125 931.4849 963.2431 974.7955 990.2779 995.1900 1018.1521 1028.3312 1040.7683 1053.4286 1080.1627 1089.6409 1115.0916 1149.1874 1159.7569 1172.3386 1184.0777 1191.4611 1214.8486 1217.1546 1236.9235 1269.7543 1273.2510 1301.8283 1308.9125 1313.8850 1328.0371 1337.7169 1344.5360 1383.5086 1391.4308 1440.7897 1448.6031 1460.5171 1465.9468 1474.8541 1482.6832 1487.0272 1593.9784 1613.5736 1616.7222 1641.1672 1653.5058 1667.8090 2986.2292 2990.9581 3005.7714 3013.0065 3051.9669 3075.9765 3090.2381 3114.8011 3121.5358 3124.5840 3133.1769 3145.6517 3163.3681 3413.5936 3423.8330 3514.0950 3514.8179 3544.8627 4.0833 5.6669 5.1265 9.8247 8.0671 6.5563 5.0336 6.6739 5.7615 4.4576 4.4246 5.6666 1.6807 1.5221 3.5846 1.6010 3.1583 5.9745 4.2312 3.1049 2.7153 3.0058 2.8222 4.0115 2.5400 3.6030 3.1913 4.0267 4.3209 4.0188 2.0507 2.2591 1.9177 5.9213 2.1457 3.1588 3.3506 1.9029 2.5226 1.8687 1.8941 1.5452 3.3870 3.1847 1.6112 2.4039 1.9041 3.0704 2.4914 1.7970 2.0139 1.8171 1.3943 6.1759 1.3133 2.7111 2.1658 1.6642 1.6574 2.2715 1.7022 2.7787 1.8192 2.5556 1.0623 1.4318 1.1901 1.9132 1.8653 2.0745 1.6303 1.5628 1.3882 1.5700 1.9795 1.6016 1.4933 1.4044 6.9814 1.2031 2.1119 1.0912 1.1043 1.3055 1.0837 1.8439 2.0089 6.0048 7.2997 7.1991 1.1030 9.3259 8.3736 1.0378 1.0607 1.0602 1.0818 1.1016 1.1004 1.1015 1.0869 1.0868 1.0972 1.0912 1.0959 1.1015 1.0729 1.0498 1.0639 1.0640 1.0964 0.0006 0.0003 0.0010 0.0037 0.0063 0.0080 0.0119 0.0279 0.0257 0.0383 0.0509 0.0761 0.0427 0.0454 0.1182 0.0611 0.1355 0.2670 0.2620 0.1999 0.1905 0.2479 0.2685 0.3959 0.2669 0.4674 0.4267 0.6286 0.7280 0.7507 0.4009 0.4550 0.3956 1.3269 0.4963 0.8474 0.9252 0.5529 0.7815 0.6122 0.6343 0.5676 1.2672 1.2552 0.6878 1.0286 0.8497 1.4144 1.2163 0.9020 1.0295 0.9934 0.7806 3.5683 0.7664 1.6558 1.3494 1.0621 1.0836 1.5615 1.1907 2.0357 1.4155 2.0252 0.8602 1.1827 0.9954 1.6636 1.6282 1.8700 1.5487 1.4928 1.3861 1.5847 2.0134 1.6642 1.5745 1.4958 7.8732 1.3723 2.5830 1.3491 1.3878 1.6530 1.3889 2.3883 2.6172 8.9890 11.1978 11.0866 1.7503 15.0228 13.7232 5.4525 5.5909 5.6434 5.7860 6.0453 6.1343 6.1977 6.2128 6.2394 6.3112 6.3113 6.3891 6.4941 7.3657 7.2510 7.7405 7.7444 8.1174 0.2197 0.2017 2.2576 0.7028 3.8494 1.3186 0.2905 1.6614 0.1275 3.9470 2.1986 0.6468 6.0376 0.9686 5.2976 11.6746 2.8259 17.9626 9.1494 7.0785 3.6014 2.2206 0.2428 0.9312 4.1108 9.3344 5.1148 21.0357 22.1193 47.9861 118.4336 13.1615 83.1321 2.4564 62.8032 73.7844 41.1642 49.1517 73.3980 62.9642 69.2433 72.0515 23.1730 57.1359 4.6296 6.7137 5.3868 16.3450 24.1108 7.1131 22.7702 1.0352 0.1188 0.0561 0.0974 3.6042 9.4648 109.6086 11.6511 211.7063 5.6089 27.4439 100.4928 22.4080 0.5665 14.8375 0.2667 5.4758 12.9834 35.4150 37.3809 10.6837 2.1958 5.6670 30.6419 15.9347 13.5698 8.3723 0.1726 22.1302 7.7630 10.7149 41.1021 109.2173 4.5783 155.9633 52.6001 0.7882 87.7808 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