Gaussian 09 GINC-KIMIK2029 CBGUSER 000297832 EM64L-G09RevD.01 21-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 330.1876999999998 0 1 AuxInfo=1/0/N:12,25,24,22,23,19,20,15,11,18,10,17,16,13,14,21,8,9,7,5,3,4,6,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NNNCCCC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s10;s3s7s11;s1s4s10;s9;s5s8s15;;s2s17;s17;s17;s2s6s9;s19;s20;s22s23;s1;s10;s7;s11;s11;s12;s12;s12;s8;s15;s15;s18;s18;s9;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16106.inp" -scrdir="/scratch/" chk=000297832.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 000297832 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 25 14 25 18 21 13 14 16 21 10 13 27 11 16 33 15 21 38 12 14 26 13 28 29 30 31 32 16 34 35 18 19 20 36 37 22 39 23 40 24 41 24 42 43 44 45 46 1.3689 1.4548 1.4622 1.3834 1.2192 1.2065 1.2197 1.2114 1.4784 1.3936 1.0188 1.4762 1.3962 1.0238 1.4768 1.4094 1.0306 1.5258 1.5382 1.1329 1.5294 1.1176 1.1217 1.0992 1.0991 1.0979 1.5303 1.1205 1.1191 1.5028 1.4019 1.4021 1.1072 1.1085 1.3971 1.091 1.3978 1.0885 1.3988 1.089 1.3987 1.0886 1.0882 1.0956 1.0951 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 18 10 10 13 11 11 16 15 15 21 7 7 7 12 12 14 8 8 8 13 13 28 10 10 10 30 30 31 3 3 7 1 1 4 9 9 9 16 16 34 5 5 8 18 18 19 2 2 2 17 17 36 17 17 22 17 17 23 2 2 6 19 19 24 20 20 24 22 22 23 1 1 1 44 44 45 1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 21 13 27 27 16 33 33 21 38 38 12 14 26 14 26 26 13 28 29 28 29 29 30 31 32 31 32 32 7 11 11 4 10 10 16 34 35 34 35 35 8 15 15 19 20 20 17 36 37 36 37 37 22 39 39 23 40 40 6 9 9 24 41 41 24 42 42 23 43 43 44 45 46 45 46 46 117.0394 116.2854 120.7009 116.4324 122.7438 119.2555 114.9403 122.2722 116.3775 114.2679 116.865 111.6036 107.3182 109.2191 108.7106 110.2844 109.6438 109.2643 109.2239 109.8753 109.3339 112.6565 106.4082 110.8999 111.083 112.6978 107.0798 107.2945 107.5242 121.8656 122.7202 115.3815 123.3095 108.1699 128.5189 110.9111 110.1433 107.789 111.995 109.4976 106.3125 121.7276 122.8706 115.2175 120.3162 119.6777 119.9967 109.89 109.2973 101.1449 113.1278 112.1124 110.5905 119.9405 119.5722 120.4844 119.8041 120.3795 119.815 124.541 107.8976 127.2585 120.1068 119.8334 120.0597 120.2069 119.8009 119.9914 119.9428 120.0234 120.0336 102.4335 109.8114 109.2405 111.9341 112.1475 110.9225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 14 14 14 21 21 21 18 18 13 13 13 27 27 27 10 10 27 27 16 16 16 33 33 33 11 11 33 33 21 21 21 38 38 38 15 15 38 38 7 7 7 14 14 14 26 26 26 7 7 12 12 26 26 8 8 28 28 29 29 9 9 34 34 35 35 19 19 19 20 20 20 18 18 20 20 18 18 19 19 17 17 39 39 17 17 40 40 19 19 41 41 20 20 42 42 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 14 14 25 25 25 18 18 18 21 21 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 15 15 15 15 15 15 21 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 10 44 45 46 17 36 37 6 9 12 14 26 12 14 26 3 11 3 11 13 28 29 13 28 29 5 15 5 15 16 34 35 16 34 35 2 6 2 6 30 31 32 30 31 32 30 31 32 1 4 1 4 1 4 3 7 3 7 3 7 5 8 5 8 5 8 2 36 37 2 36 37 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 0.1426 179.6977 173.7941 54.716 -67.1385 91.3079 -33.3898 -150.0542 3.0085 177.0753 118.7397 -122.2552 -3.4639 -65.1825 53.8226 172.6139 -1.6152 -179.5883 -177.439 4.5879 124.4395 -116.0034 0.3667 -34.8594 84.6978 -158.9322 9.1089 -175.6913 166.8316 -17.9687 -101.0817 23.4739 139.0614 39.8939 164.4495 -79.963 160.8504 -25.291 20.9005 -165.2409 -60.1201 -179.0776 60.1882 -178.2943 62.7482 -57.986 61.4689 -57.4886 -178.2228 141.1265 -39.3488 -98.0235 81.5013 22.6093 -157.8659 22.5498 -159.4963 -96.9395 81.0144 144.9712 -37.0749 -14.6825 170.1788 -138.1815 46.6798 104.149 -70.9897 31.1318 153.5893 -80.5144 -149.9825 -27.5249 98.3714 178.8047 -1.8168 -0.0775 179.3011 -178.4633 1.9733 0.426 -179.1373 -0.3126 179.6283 -179.6854 0.2555 -0.3862 179.9206 179.1797 -0.5136 0.3532 -179.8187 -179.5875 0.2405 -0.0027 -179.8307 179.69 -0.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 14518 LenP2D= 43374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.01D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00133 0.00153 0.00256 0.00406 0.00465 0.00573 0.00628 0.00962 0.00965 0.01082 0.01194 0.01286 0.01504 0.01595 0.01735 0.01879 0.01936 0.02076 0.02105 0.02107 0.02114 0.02115 0.02129 0.02133 0.02175 0.02352 0.03301 0.03900 0.04088 0.04709 0.05202 0.05530 0.05648 0.05730 0.05868 0.06317 0.06483 0.06512 0.06953 0.07031 0.07848 0.09245 0.09315 0.10182 0.10677 0.11773 0.12727 0.13212 0.14207 0.15610 0.15711 0.15839 0.15934 0.15998 0.16000 0.16003 0.16004 0.16018 0.16027 0.16050 0.16064 0.16088 0.16255 0.17311 0.17774 0.20857 0.21861 0.22005 0.22052 0.22139 0.22571 0.22974 0.23371 0.23565 0.23712 0.24788 0.24889 0.25050 0.25135 0.25275 0.25331 0.25723 0.25891 0.26272 0.28546 0.28843 0.29517 0.29833 0.30003 0.30670 0.31447 0.31499 0.31783 0.31876 0.32517 0.32863 0.32930 0.33772 0.33833 0.33942 0.34176 0.34262 0.34426 0.34705 0.34864 0.34938 0.34983 0.35017 0.35065 0.35183 0.35309 0.37368 0.37888 0.41724 0.41784 0.42368 0.43242 0.43801 0.44564 0.45261 0.45851 0.45932 0.46095 0.46672 0.47215 0.49782 0.52136 0.81043 0.95929 0.97978 1.00465 RFO step: Lambda=-6.68112021D-09. 1 2 0.00085443 0.00000026 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.60826 2.81123 2.83395 2.66400 2.40825 2.37291 2.40644 2.38840 2.78116 2.58786 1.94040 2.75800 2.58641 1.94497 2.75052 2.58449 1.93932 2.93449 2.89139 2.09059 2.90810 2.09379 2.09380 2.08235 2.08366 2.08608 2.90861 2.09489 2.09461 2.86204 2.67934 2.68278 2.08609 2.08183 2.67017 2.07332 2.66881 2.07091 2.67272 2.07092 2.67420 2.07098 2.07133 2.07508 2.08306 2.08315 2.02632 2.00960 2.12774 2.02695 2.12602 2.12514 2.00306 2.15498 2.11859 2.03685 2.12774 1.96634 1.86321 1.90160 1.94165 1.88627 1.90387 1.87787 1.93364 1.93271 1.92964 1.93248 1.85829 1.89823 1.92091 1.93500 1.90174 1.90397 1.90363 2.14896 2.11718 2.01704 2.16683 1.94073 2.17551 1.88247 1.93967 1.93929 1.92119 1.92239 1.85931 2.14258 2.12636 2.01425 2.10293 2.10108 2.07918 1.95310 1.88172 1.79723 1.94601 1.94988 1.92963 2.10510 2.08527 2.09280 2.09982 2.07616 2.10710 2.17618 1.91708 2.18985 2.09337 2.09451 2.09530 2.09817 2.09137 2.09364 2.09072 2.09570 2.09676 1.82550 1.91848 1.92103 1.94287 1.94391 1.91067 -0.00700 3.11929 -3.12486 1.07092 -1.03494 1.57196 -0.57415 -2.61458 0.05693 -3.09642 1.31917 -2.82771 -0.77395 -1.89670 0.23960 2.29336 -0.02011 3.11977 -3.08322 0.05665 3.13572 -1.03627 1.02160 -0.00469 2.10650 -2.11881 0.00184 -3.13906 -3.14103 0.00125 3.13118 -1.04464 1.02256 -0.00954 2.09783 -2.11816 -3.12342 0.00630 0.01725 -3.13621 -1.04038 -3.12253 1.05300 -3.13192 1.06911 -1.03854 1.06157 -1.02058 -3.12823 2.98323 -0.17375 -1.14823 1.97797 0.93097 -2.22602 0.01166 -3.12825 -2.10204 1.04123 2.12593 -1.01398 0.00204 -3.14023 -2.11685 1.02405 2.12120 -1.02107 1.62538 -2.54859 -0.37955 -1.51806 0.59115 2.76018 -3.14043 -0.00301 0.00300 3.14042 3.13950 0.01387 -0.00392 -3.12955 -0.00130 -3.14052 -3.13870 0.00527 0.00317 -3.14155 3.12851 -0.01621 0.00050 -3.13938 3.13971 -0.00017 -0.00143 3.13845 -3.13989 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00031 0.00027 0.00019 0.00026 0.00022 0.00006 0.00000 0.00011 0.00005 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00002 -0.00005 -0.00005 -0.00007 -0.00004 -0.00006 -0.00024 -0.00020 -0.00021 -0.00017 -0.00023 -0.00019 -0.00021 -0.00019 -0.00022 -0.00020 -0.00020 -0.00018 -0.00052 -0.00050 -0.00051 -0.00054 -0.00052 -0.00053 -0.00006 -0.00011 -0.00004 -0.00009 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00005 0.00009 0.00010 0.00002 0.00004 0.00004 0.00007 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00001 0.00002 0.00008 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 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-0.00013 -0.00013 -0.00018 -0.00023 -0.00026 -0.00030 -0.00024 -0.00028 -0.00022 -0.00021 -0.00018 -0.00017 -0.00021 -0.00019 -0.00032 -0.00028 -0.00033 -0.00029 -0.00030 -0.00026 -0.00049 -0.00051 -0.00044 -0.00044 -0.00046 -0.00039 0.00002 0.00001 -0.00003 -0.00005 -0.00005 -0.00010 0.00000 -0.00005 0.00005 0.00003 0.00007 0.00005 0.00002 0.00002 0.00007 0.00007 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 2.60826 2.81125 2.83403 2.66405 2.40824 2.37292 2.40645 2.38837 2.78114 2.58788 1.94040 2.75802 2.58642 1.94496 2.75050 2.58450 1.93932 2.93452 2.89137 2.09057 2.90810 2.09377 2.09380 2.08236 2.08365 2.08608 2.90861 2.09488 2.09463 2.86202 2.67935 2.68276 2.08609 2.08183 2.67016 2.07332 2.66882 2.07091 2.67273 2.07092 2.67419 2.07098 2.07132 2.07508 2.08306 2.08315 2.02631 2.00958 2.12773 2.02697 2.12603 2.12510 2.00307 2.15501 2.11859 2.03684 2.12775 1.96631 1.86323 1.90161 1.94155 1.88630 1.90393 1.87791 1.93357 1.93271 1.92968 1.93248 1.85829 1.89824 1.92091 1.93497 1.90175 1.90396 1.90364 2.14893 2.11722 2.01704 2.16685 1.94073 2.17550 1.88251 1.93963 1.93932 1.92125 1.92233 1.85928 2.14255 2.12638 2.01426 2.10292 2.10109 2.07918 1.95302 1.88171 1.79721 1.94608 1.94991 1.92963 2.10510 2.08525 2.09282 2.09982 2.07619 2.10706 2.17620 1.91706 2.18985 2.09338 2.09451 2.09529 2.09818 2.09136 2.09365 2.09071 2.09570 2.09677 1.82549 1.91847 1.92103 1.94288 1.94392 1.91068 -0.00707 3.11918 -3.12489 1.07089 -1.03496 1.57184 -0.57430 -2.61472 0.05739 -3.09603 1.31961 -2.82739 -0.77354 -1.89598 0.24021 2.29405 -0.02002 3.11984 -3.08343 0.05643 3.13574 -1.03622 1.02160 -0.00460 2.10662 -2.11874 0.00187 -3.13907 -3.14108 0.00116 3.13143 -1.04431 1.02285 -0.00915 2.09829 -2.11774 -3.12309 0.00657 0.01744 -3.13608 -1.04051 -3.12268 1.05285 -3.13200 1.06902 -1.03864 1.06146 -1.02071 -3.12836 2.98305 -0.17398 -1.14849 1.97767 0.93073 -2.22630 0.01144 -3.12846 -2.10222 1.04106 2.12572 -1.01418 0.00172 -3.14051 -2.11718 1.02376 2.12091 -1.02133 1.62489 -2.54910 -0.37999 -1.51850 0.59069 2.75980 -3.14041 -0.00300 0.00297 3.14037 3.13945 0.01377 -0.00393 -3.12960 -0.00125 -3.14049 -3.13864 0.00531 0.00318 -3.14153 3.12858 -0.01614 0.00046 -3.13942 3.13969 -0.00019 -0.00142 3.13845 -3.13989 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003418 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570198e-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 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 25 14 25 18 21 13 14 16 21 10 13 27 11 16 33 15 21 38 12 14 26 13 28 29 30 31 32 16 34 35 18 19 20 36 37 22 39 23 40 24 41 24 42 43 44 45 46 1.3802 1.4876 1.4997 1.4097 1.2744 1.2557 1.2734 1.2639 1.4717 1.3694 1.0268 1.4595 1.3687 1.0292 1.4555 1.3677 1.0262 1.5529 1.5301 1.1063 1.5389 1.108 1.108 1.1019 1.1026 1.1039 1.5392 1.1086 1.1084 1.5145 1.4178 1.4197 1.1039 1.1017 1.413 1.0972 1.4123 1.0959 1.4143 1.0959 1.4151 1.0959 1.0961 1.0981 1.1023 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 18 10 10 13 11 11 16 15 15 21 7 7 7 12 12 14 8 8 8 13 13 28 10 10 10 30 30 31 3 3 7 1 1 4 9 9 9 16 16 34 5 5 8 18 18 19 2 2 2 17 17 36 17 17 22 17 17 23 2 2 6 19 19 24 20 20 24 22 22 23 1 1 1 44 44 45 1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 21 13 27 27 16 33 33 21 38 38 12 14 26 14 26 26 13 28 29 28 29 29 30 31 32 31 32 32 7 11 11 4 10 10 16 34 35 34 35 35 8 15 15 19 20 20 17 36 37 36 37 37 22 39 39 23 40 40 6 9 9 24 41 41 24 42 42 23 43 43 44 45 46 45 46 46 116.0994 115.1416 121.9105 116.1358 121.8119 121.7614 114.767 123.4715 121.3866 116.703 121.9104 112.6628 106.7542 108.9536 111.2483 108.0753 109.0839 107.5943 110.7894 110.7364 110.5604 110.7228 106.4723 108.7605 110.0599 110.8676 108.9617 109.0893 109.0697 123.1263 121.3057 115.5679 124.1504 111.1959 124.6474 107.8576 111.1347 111.1133 110.0763 110.1449 106.5305 122.7607 121.8314 115.4079 120.489 120.3828 119.1281 111.9044 107.8149 102.9735 111.4982 111.72 110.5598 120.6135 119.4773 119.9087 120.3106 118.9549 120.728 124.6861 109.8408 125.4693 119.9415 120.0066 120.0518 120.2165 119.8266 119.9567 119.7894 120.0749 120.1356 104.5937 109.9211 110.0668 111.3183 111.3778 109.4735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 14 14 14 21 21 21 18 18 13 13 13 27 27 27 10 10 27 27 16 16 16 33 33 33 11 11 33 33 21 21 21 38 38 38 15 15 38 38 7 7 7 14 14 14 26 26 26 7 7 12 12 26 26 8 8 28 28 29 29 9 9 34 34 35 35 19 19 19 20 20 20 18 18 20 20 18 18 19 19 17 17 39 39 17 17 40 40 19 19 41 41 20 20 42 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 14 14 25 25 25 18 18 18 21 21 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 15 15 15 15 15 15 21 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 10 44 45 46 17 36 37 6 9 12 14 26 12 14 26 3 11 3 11 13 28 29 13 28 29 5 15 5 15 16 34 35 16 34 35 2 6 2 6 30 31 32 30 31 32 30 31 32 1 4 1 4 1 4 3 7 3 7 3 7 5 8 5 8 5 8 2 36 37 2 36 37 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 -0.4013 178.722 -179.0412 61.3592 -59.2975 90.0664 -32.8961 -149.8047 3.2618 -177.412 75.5828 -162.016 -44.3442 -108.6731 13.7281 131.3999 -1.1521 178.7495 -176.6555 3.2461 179.6636 -59.3737 58.5336 -0.2689 120.6938 -121.3989 0.1057 -179.8547 -179.9678 0.0718 179.4032 -59.8533 58.5882 -0.5468 120.1967 -121.3618 -178.9589 0.3608 0.9885 -179.6918 -59.6091 -178.9076 60.3327 -179.4459 61.2555 -59.5041 60.8237 -58.4749 -179.2345 170.9266 -9.9553 -65.7888 113.3292 53.3407 -127.5413 0.6681 -179.2355 -120.4382 59.6582 121.8066 -58.097 0.1171 -179.9221 -121.2868 58.674 121.536 -58.5032 93.1277 -146.0235 -21.7468 -86.9786 33.8702 158.1469 -179.9332 -0.1724 0.1717 179.9326 179.8801 0.7948 -0.2247 -179.31 -0.0746 -179.9383 -179.8344 0.3019 0.1815 -179.9978 179.2504 -0.9289 0.0284 -179.8735 179.892 -0.0099 -0.0819 179.8199 -179.9023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 330.1876999999998 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7.045209 2.766420 2.122638 5.108827 4.179393 1.107984 4.699482 2.189402 5.033517 4.225087 2.796473 9.453326 8.691436 10.225896 9.669838 6.428058 11.119181 10.607719 11.298482 7.425011 4.715540 2.691283 0.000000 6.130808 7.239641 3.189570 4.656278 2.832738 7.043955 2.758130 2.121986 5.101617 4.162409 1.107992 5.180106 2.191473 4.852920 4.219660 2.790229 9.172397 8.681109 9.855900 9.256209 6.424511 10.558906 9.999032 10.627475 7.135950 4.413620 2.641538 1.775238 0.000000 3.974588 10.691666 2.700073 4.406899 6.980468 9.618473 2.760733 4.973170 8.462790 2.174007 4.339736 1.101934 2.970401 3.486868 7.124648 6.281556 12.693216 11.956945 13.725125 12.541401 9.526098 14.543145 13.429296 14.405710 5.390945 2.487894 3.600340 4.495852 5.100851 0.000000 2.703577 12.334303 4.100802 3.912106 8.407943 11.302451 3.459850 6.476983 10.079822 2.191292 5.628782 1.102623 4.194314 2.804252 8.748083 7.807758 14.303207 13.628278 15.291241 14.122399 11.185363 16.049953 14.938223 15.884060 4.007371 2.492429 4.092022 5.790145 6.165475 1.794336 0.000000 3.387977 11.493198 3.940579 3.447083 7.396260 10.729797 2.799568 5.764398 9.281770 2.202551 4.759920 1.103905 3.621038 2.803140 8.071278 6.979710 13.635470 12.847140 14.566323 13.627351 10.458820 15.421978 14.536091 15.409251 4.532518 3.095244 3.175867 4.607510 5.358130 1.796805 1.797148 0.000000 7.112891 6.302075 2.129058 6.424268 3.258134 5.259364 3.781605 1.029232 4.053925 4.779272 2.109018 5.241271 2.415226 6.083220 2.650595 2.118113 8.156009 7.551813 9.177375 8.001845 5.096398 9.963150 8.889389 9.833046 8.444180 4.690384 4.369343 2.854980 2.857987 4.585722 6.150532 5.669742 0.000000 9.584929 4.070390 4.713865 8.748382 3.184296 2.890243 6.263734 2.749332 2.123911 7.340681 4.144931 7.913311 4.949216 8.540608 1.108567 2.183893 5.573613 5.164218 6.639485 5.331235 2.794959 7.373565 6.218474 7.188895 10.852872 7.144932 6.678417 4.767774 4.420133 7.242220 8.799513 8.334455 2.679101 0.000000 9.730713 4.055153 4.712955 8.879102 3.186282 2.878076 6.272297 2.749146 2.123532 7.356514 4.146483 7.613825 4.952624 8.650638 1.108420 2.184660 6.012595 5.167808 7.165653 6.010009 2.786350 8.145244 7.146922 8.138717 11.051915 7.341912 6.702429 4.425611 4.764456 6.835974 8.547777 7.878784 2.677190 1.776722 0.000000 14.546765 2.116736 9.588347 13.490609 6.456448 2.391313 11.035116 7.364667 3.857985 12.216705 8.683010 12.564734 9.753826 13.417309 4.921819 6.231476 2.176652 1.103911 3.404485 2.724023 2.533082 4.588862 4.106703 4.869874 15.803473 12.159191 11.304788 8.854594 8.951170 11.792709 13.505019 12.784591 7.484167 5.142814 4.959057 0.000000 15.134274 2.050471 10.406138 13.831115 6.532621 3.745172 11.546735 7.946601 4.291287 12.842564 9.105133 13.268809 10.359899 13.919205 5.641167 6.660731 2.177695 1.101658 2.682415 3.441642 3.263841 4.081634 4.614227 4.871815 16.300672 12.893873 11.660681 9.144950 9.242541 12.592802 14.271653 13.381649 8.282744 6.036121 5.871945 1.812856 0.000000 10.854659 2.431591 6.445788 9.468560 2.181065 3.255762 7.268611 3.815589 1.026243 8.624536 4.807351 9.200338 6.166784 9.605438 2.124650 2.450789 4.671964 3.926012 5.388301 5.188898 2.099394 6.417695 6.248627 6.798771 11.968517 8.751299 7.318463 4.892644 4.881155 8.673377 10.233618 9.307892 4.421275 2.868601 2.874019 4.357873 4.372271 0.000000 16.060281 3.465588 11.604789 14.642860 7.465649 5.284506 12.572171 9.088221 5.545709 13.905298 10.135382 14.561000 11.456935 14.838857 6.924621 7.773865 2.178300 2.748537 1.097154 3.440224 4.713255 2.178598 3.919798 3.441668 17.120419 13.900356 12.588947 10.282094 10.013858 13.990478 15.562497 14.722223 9.513215 7.103230 7.464656 3.720068 2.452608 5.423527 0.000000 14.279043 3.356461 9.381873 13.428093 6.916294 2.586518 11.004012 7.426966 4.374161 12.071287 8.795173 12.598088 9.695513 13.261540 5.081574 6.475128 2.173194 2.738411 3.435118 1.095879 3.184067 3.924325 2.185652 3.448559 15.531405 11.799020 11.364372 9.263975 8.926765 11.843189 13.448045 13.016246 7.379994 4.746385 5.342998 2.527918 3.768939 5.051411 4.338986 0.000000 17.120203 5.438822 12.833936 15.780605 9.008399 6.762738 13.826762 10.466036 7.193441 15.100075 11.492278 15.918918 12.732922 15.967529 8.404258 9.249790 3.450283 4.723464 2.178600 3.924433 6.397209 1.095882 3.441889 2.180300 18.126612 14.960702 13.856086 11.816338 11.216827 15.389412 16.866183 16.197576 10.827445 8.290700 9.075168 5.534243 4.775837 7.142493 2.508114 5.020195 0.000000 15.468014 5.375855 10.870709 14.668368 8.567280 4.951482 12.425209 9.067662 6.340871 13.436680 10.337199 14.152044 11.181069 14.520468 6.970128 8.195835 3.447594 4.720930 3.918562 2.176041 5.375853 3.441152 1.095916 2.180010 16.640895 13.036945 12.761747 10.950336 10.265907 13.472849 14.943293 14.671415 9.016312 6.392199 7.433693 4.815962 5.572106 6.872157 5.015713 2.517370 4.348032 0.000000 16.845617 6.169919 12.509325 15.793078 9.487949 6.638067 13.761132 10.458583 7.517236 14.887148 11.583165 15.734548 12.610757 15.821039 8.425004 9.431988 3.937049 5.451573 3.441597 3.444353 6.656140 2.180727 2.182084 1.096098 17.902098 14.567211 13.935928 12.114629 11.331191 15.157969 16.584765 16.175956 10.614003 7.997374 9.064736 5.945635 5.947888 7.743486 4.347638 4.355699 2.512432 2.512662 0.000000 2.059622 15.125220 7.169523 3.816353 10.812500 14.367676 5.671000 9.244900 12.877212 4.459955 8.085128 4.835883 6.865316 3.305092 11.655034 10.492792 16.945364 16.498119 17.728795 16.745275 14.093824 18.287805 17.333787 18.098389 1.098083 4.554480 5.722186 8.337579 8.052853 5.829603 4.256945 5.109518 9.144825 11.571073 11.778317 16.574037 17.148980 12.848612 17.997016 16.227424 18.966809 17.303084 18.641150 0.000000 2.132047 14.174624 6.777602 2.754348 9.779739 13.630722 4.997401 8.470394 11.980623 4.149388 7.224226 5.023868 6.233602 2.735320 10.865791 9.609661 15.956959 15.577649 16.632915 15.817196 13.240432 17.145942 16.353626 17.012016 1.102309 4.320083 4.812528 7.497310 6.974211 6.019051 4.823704 5.250228 8.530521 10.790554 11.142332 15.761466 16.198438 11.851292 16.865266 15.397439 17.757025 16.376303 17.526592 1.816857 0.000000 2.133919 14.505003 6.970331 2.733451 10.020125 13.983452 5.053038 8.714519 12.292967 4.129329 7.406160 4.506221 6.388528 2.722870 11.171591 9.873899 16.471089 15.934134 17.195157 16.421649 13.576127 17.834703 17.087995 17.784346 1.102353 4.638326 4.832859 7.448584 7.349841 5.600557 4.240557 4.415423 8.790019 11.246069 11.317374 16.070829 16.489718 12.145266 17.358047 15.960745 18.471117 17.172266 18.384551 1.817539 1.800125 0.000000 0.6660493 0.0435906 0.0431028 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= 263 263 264 264 264 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 12026 LenP2D= 36951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.10D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1235.85211697893 -1235.64417989986 0.207937079066 -1236.23165023457 -0.587470334708 -1236.28491379190 -0.053263557325 -1236.38978686070 -0.104873068803 -1236.39725346770 -0.007466606997 -1236.39832886056 -0.001075392861 -1236.39847144903 -0.000142588471 -1236.39848368182 -0.000012232789 -1236.39839351309 0.000090168730 -1236.39839316744 0.000000345643 -1236.39839404864 -0.000000881194 -1236.39839417235 -0.000000123713 -1236.39839421753 -0.000000045181 -1236.39839422015 -0.000000002618 -1236.39839422030 -0.000000000154 -1236.39839422032 -0.000000000020 -1236.39839422 17 1.231706195077e+03 -7.107615313445e+03 2.531726654092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43804377e+00 -5.00505453e-01 3.45392077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004883296 0.003154165 -0.017447734 -0.005182422 0.008549986 0.013066820 -0.004808167 0.001343043 -0.070571314 -0.015847497 -0.005931227 0.067321213 -0.019907195 -0.016421518 0.064965954 0.014579791 -0.027050490 -0.057266943 0.001277698 0.002190603 -0.010016992 -0.000836684 -0.007147325 0.008046477 0.012052325 -0.015204043 -0.007571153 -0.009544056 0.002117470 -0.004049315 -0.002364653 0.010156713 0.008459169 0.013231204 0.002397464 -0.002174527 0.010213108 -0.006812708 0.066966616 0.015206524 0.016686784 -0.060950815 -0.009364986 0.013171168 -0.012149683 0.027636433 0.018039178 -0.058218025 -0.005097621 0.003358068 -0.007610107 -0.009368775 0.006221979 0.001721104 0.001349679 0.007051110 0.005717384 -0.002445816 -0.000077591 -0.003595308 -0.004103688 0.043461905 0.050805024 0.004633465 0.000086013 0.008351383 -0.002218165 -0.009044040 -0.005149998 0.003249484 -0.009313993 0.003581845 -0.001154641 -0.005180783 -0.005968710 -0.000042407 0.001383015 0.020328306 -0.003369911 0.001403314 0.003234303 -0.001126335 -0.004867726 -0.001160890 0.000235718 0.003449561 -0.011632540 -0.000744866 0.003261485 -0.002011777 0.000724951 -0.003664455 -0.001851464 -0.001491492 -0.000770916 0.005434535 -0.002019499 -0.000282303 -0.001332533 -0.003867820 0.001730090 0.010249160 0.003105769 -0.006727865 0.001291791 -0.000891603 -0.002635748 0.002231644 -0.001072911 -0.004523481 -0.003879304 -0.002627842 -0.002141148 -0.004510253 0.000631196 0.002029126 0.000864579 -0.002408523 0.001071889 -0.004846636 0.002383497 -0.000205588 0.004006703 -0.000601802 -0.004336651 -0.002552166 0.001813712 -0.004752646 0.001766477 -0.001886691 -0.006522859 0.000996861 -0.004132440 -0.002714483 0.002947320 0.001320662 -0.005984539 0.004163520 0.070571314 0.017196580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.43221792767 -1236.43223715518 -0.000019227509 -1236.43223684982 0.000000305367 -1236.43223726999 -0.000000420170 -1236.43223728581 -0.000000015823 -1236.43223729359 -0.000000007781 -1236.43223729398 -0.000000000387 -1236.43223729393 0.000000000048 -1236.43223729400 -0.000000000065 -1236.43223729 9 1.230701967717e+03 -6.811693275014e+03 2.384209856608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839627 -18.794280 -18.784047 -18.761585 -18.745770 -18.732058 -14.052071 -14.037301 -14.017709 -10.059860 -10.030698 -10.028565 -10.013016 -9.983464 -9.974541 -9.962531 -9.949154 -9.944834 -9.910421 -9.908150 -9.902431 -9.901836 -9.901441 -9.900135 -9.896180 -1.042644 -0.989651 -0.976401 -0.964400 -0.958650 -0.909253 -0.875065 -0.858235 -0.844791 -0.771195 -0.744302 -0.706518 -0.693611 -0.679433 -0.668045 -0.656521 -0.621075 -0.609611 -0.562915 -0.550363 -0.544531 -0.540784 -0.535484 -0.522988 -0.505669 -0.484288 -0.466832 -0.459091 -0.450586 -0.448484 -0.447566 -0.435902 -0.429857 -0.426148 -0.420921 -0.415470 -0.408765 -0.406535 -0.397726 -0.396614 -0.382908 -0.375982 -0.374130 -0.367910 -0.366406 -0.358018 -0.355996 -0.351874 -0.349788 -0.343619 -0.336433 -0.328367 -0.320288 -0.318122 -0.303248 -0.298542 -0.288745 -0.285048 -0.263304 -0.247365 -0.238224 -0.235395 -0.230655 -0.223744 -0.220193 -0.218274 -0.210620 -0.209040 -0.076668 -0.047852 -0.040742 -0.031804 -0.031511 0.006632 0.013442 0.039064 0.057633 0.066745 0.075919 0.082010 0.093436 0.096963 0.104032 0.107703 0.110845 0.112639 0.114611 0.127409 0.131187 0.136290 0.140186 0.143579 0.144559 0.149148 0.150830 0.156475 0.157620 0.163885 0.164876 0.167314 0.172156 0.174509 0.179877 0.182752 0.191804 0.198928 0.201680 0.205518 0.211330 0.216912 0.226687 0.230581 0.234133 0.243347 0.246231 0.250195 0.258182 0.263448 0.267535 0.270179 0.272383 0.282272 0.288993 0.290189 0.292924 0.304752 0.309716 0.314209 0.320646 0.326998 0.339288 0.342340 0.345523 0.348034 0.350946 0.359348 0.366702 0.370081 0.373827 0.376576 0.379085 0.385686 0.387515 0.393911 0.400302 0.403850 0.406820 0.409564 0.424367 0.432951 0.434507 0.449132 0.462839 0.467469 0.475951 0.481062 0.490796 0.497046 0.502463 0.506097 0.515820 0.520977 0.535945 0.538913 0.545516 0.580916 0.594003 0.605264 0.610419 0.613328 0.619621 0.624656 0.631784 0.647018 0.660398 0.670389 0.678824 0.684808 0.700724 0.710507 0.721243 0.728313 0.738885 0.752587 0.773497 0.780345 0.796217 0.805502 0.807912 0.815553 0.818102 0.823129 0.840029 0.848512 0.859211 0.867542 0.875556 0.895428 0.902860 0.916604 0.926516 0.934043 0.940698 0.959308 0.965414 0.982892 1.002407 1.006978 1.022894 1.026459 1.032334 1.038827 1.049853 1.059389 1.064838 1.089083 1.096466 1.100188 1.116821 1.119032 1.127010 1.139523 1.151786 1.169241 1.178575 1.201016 1.251842 1.260192 1.283819 1.312837 1.331077 1.384012 1.458794 1.473162 1.490802 1.514070 1.619614 1.652283 1.660355 1.692140 1.697654 1.759295 22.304518 22.367300 22.378324 22.406663 22.418910 22.481136 22.528772 22.559410 22.574059 22.584474 22.594716 22.604081 22.604750 22.660701 22.678883 22.781521 31.477947 31.486884 31.495966 41.475547 41.505595 41.528857 41.536092 41.541000 41.555948 29.115801 29.117192 29.116253 29.117839 29.117941 29.117845 22.044799 22.044881 22.045076 15.956330 15.959408 15.957619 15.957755 15.958281 15.958382 15.956731 15.956999 15.958016 15.956412 15.955465 15.956286 15.955725 15.955465 15.955943 15.954754 2.488462 2.399106 2.403489 2.796846 2.459522 2.747670 2.112846 2.158842 2.112180 1.502833 1.611367 1.621337 1.638280 1.647590 1.607492 1.678137 1.588701 1.667599 1.683416 1.621345 1.610465 1.433098 1.661230 1.514701 1.657723 1.611838 1.363920 1.429920 1.274895 1.642528 1.101065 1.688500 1.617754 1.371132 1.478806 1.549731 1.410458 1.375205 1.585401 1.514780 1.466836 1.848018 1.761653 1.311744 1.722109 1.449643 1.441815 1.740545 1.425489 2.030799 1.594540 2.023281 1.502046 1.205989 1.474929 1.654442 2.296077 1.697404 2.366188 1.978705 2.301794 2.225730 1.962532 2.298510 1.154543 1.524172 2.397915 1.906133 2.302887 2.122087 1.530869 1.394152 2.113597 2.381418 2.068197 1.501323 1.636439 1.809658 1.347923 1.342627 1.256567 1.600136 1.229298 1.297509 1.563048 1.524518 1.827837 1.675854 1.827975 1.158302 1.602199 1.224723 1.204742 1.638275 1.171170 1.381649 1.368459 1.441645 1.339832 1.408095 1.363066 1.773077 1.745427 1.597356 1.473322 1.827467 1.517931 1.773364 1.376365 1.740652 1.378863 1.082898 1.216101 1.760847 1.183455 1.884299 1.537565 1.535046 1.563042 1.698097 1.552634 1.532523 1.393094 1.634218 1.439661 1.700479 1.957547 1.802470 1.442285 1.392929 1.869453 2.017639 1.844193 1.925241 2.096657 1.775431 1.791684 2.030835 1.968679 1.827797 2.388961 2.421904 2.010359 1.864263 1.929833 1.999634 1.678283 1.851240 1.775927 2.005545 1.801038 2.076997 2.681944 2.818424 2.184239 2.956012 2.175065 2.160466 1.788085 2.759624 2.445977 2.563285 2.465603 2.337367 2.335964 2.169634 2.310617 2.298064 2.277934 2.291234 2.218823 2.416487 2.887087 2.249762 2.295322 2.093617 2.567279 2.403157 2.534499 2.482150 2.442045 2.808135 2.587737 2.678388 2.605180 2.661588 2.564094 2.682557 2.660852 2.778987 2.788125 2.765912 2.699242 2.822635 2.794926 2.813135 2.842727 2.900039 2.874188 2.876953 2.788791 2.787915 2.989634 2.887272 3.009844 2.919203 2.963355 2.820153 2.906521 2.569822 2.728059 2.939581 2.764422 2.627365 2.694900 2.808701 2.707841 2.630582 2.638438 2.741899 2.687412 2.693119 2.794290 2.784430 2.802428 2.832910 2.908769 2.927644 3.074150 3.105140 2.709059 3.039019 3.745005 3.724548 2.969195 3.322854 5.058433 5.150843 5.151218 5.143486 5.343099 5.211334 57.409231 57.407554 57.395725 57.407331 57.407063 57.390789 57.409978 57.406487 57.397941 57.393741 57.386690 57.398343 57.380906 57.386602 57.395419 57.381214 80.073791 80.073442 80.073866 105.849344 105.841648 105.845543 105.845734 105.845483 105.845324 1.230701967717D+03 PT11600.600S 2018-04-21T08:31:15.000+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 40 41 42 43 44 45 46 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.246916 -0.286974 -0.246259 -0.206465 -0.250992 -0.242754 -0.401277 -0.375660 -0.351510 -0.151205 -0.498508 -0.697787 0.258296 0.225712 -0.526484 0.254079 0.454266 -0.448039 -0.352155 -0.429479 0.290355 -0.226270 -0.218520 -0.245983 -0.503483 0.290941 0.322938 0.253553 0.270145 0.246089 0.237506 0.223514 0.333293 0.268356 0.260027 0.241041 0.235355 0.329617 0.262406 0.237117 0.231517 0.228474 0.230207 0.238147 0.246508 0.237261 0.00000 -18.73206 -14.05207 -14.03730 -14.01771 -10.05986 -10.03070 -10.02857 -10.01302 -9.98346 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0.18275 0.19180 0.19893 0.20168 0.20552 0.21133 0.21691 0.22669 0.23058 0.23413 0.24335 0.24623 0.25020 0.25818 0.26345 0.26754 0.27018 0.27238 0.28227 0.28899 0.29019 0.29292 0.30475 0.30972 0.31421 0.32065 0.32700 0.33929 0.34234 0.34552 0.34803 0.35095 0.35935 0.36670 0.37008 0.37383 0.37658 0.37909 0.38569 0.38752 0.39391 0.40030 0.40385 0.40682 0.40956 0.42437 0.43295 0.43451 0.44913 0.46284 0.46747 0.47595 0.48106 0.49080 0.49705 0.50246 0.50610 0.51582 0.52098 0.53594 0.53891 0.54552 0.58092 0.59400 0.60526 0.61042 0.61333 0.61962 0.62466 0.63178 0.64702 0.66040 0.67039 0.67882 0.68481 0.70072 0.71051 0.72124 0.72831 0.73888 0.75259 0.77350 0.78034 0.79622 0.80550 0.80791 0.81555 0.81810 0.82313 0.84003 0.84851 0.85921 0.86754 0.87556 0.89543 0.90286 0.91660 0.92652 0.93404 0.94070 0.95931 0.96541 0.98289 1.00241 1.00698 1.02289 1.02646 1.03233 1.03883 1.04985 1.05939 1.06484 1.08908 1.09647 1.10019 1.11682 1.11903 1.12701 1.13952 1.15179 1.16924 1.17857 1.20102 1.25184 1.26019 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85928 0.95328 0.88770 1.04357 1.18403 1.18992 0.22040 0.38672 0.39401 1.13241 0.85930 0.95059 0.89300 0.98084 1.27240 1.15882 0.19917 0.47060 0.36800 1.13251 0.85921 0.96995 0.86916 1.28246 1.06041 1.03597 0.45531 0.40646 0.22415 1.13254 0.85916 0.97590 0.85954 1.23105 1.09138 1.05301 0.43621 0.40438 0.20724 1.13252 0.85921 0.97080 0.86718 1.29069 1.05336 1.03363 0.46228 0.40082 0.22380 1.13250 0.85922 0.96923 0.86029 1.26657 1.09454 1.02579 0.44190 0.42291 0.24261 1.15914 0.83114 0.82337 0.71656 0.96823 1.15856 0.99295 0.11079 0.45714 0.17395 1.15913 0.83117 0.82508 0.69563 0.96196 1.16510 0.99802 0.09016 0.45292 0.17810 1.15906 0.83126 0.82158 0.68555 0.95384 1.18631 1.00002 0.09765 0.45016 0.18104 1.17432 0.81410 0.73433 0.59411 0.80552 0.91540 0.88710 0.03535 0.11115 0.04391 1.17423 0.81424 0.72893 0.67209 0.80417 0.96343 0.90104 0.07526 0.21221 0.11088 1.17424 0.81433 0.72700 0.69586 0.92999 0.86910 0.91222 0.20802 0.14544 0.19544 1.17453 0.81415 0.78828 0.25358 0.87356 0.74291 0.86761 0.06760 0.15889 0.04144 1.17464 0.81391 0.80522 0.26042 0.81604 0.75054 0.86916 0.08723 0.15066 0.06188 1.17424 0.81425 0.72929 0.66471 0.80948 0.95768 0.89948 0.08448 0.20903 0.11710 1.17453 0.81417 0.78928 0.24567 0.87806 0.74031 0.86659 0.07630 0.16424 0.03942 1.17440 0.81404 0.75936 0.36649 0.82740 0.86547 0.89293 0.07181 -0.08281 -0.15783 1.17440 0.81408 0.74185 0.71254 0.70250 0.92138 0.97072 0.05859 0.15000 0.23157 1.17441 0.81407 0.75491 0.54416 0.82349 0.88578 0.89599 0.15984 0.16333 0.17384 1.17441 0.81403 0.75531 0.56372 0.82847 0.87255 0.90465 0.19159 0.07686 0.18629 1.17451 0.81438 0.80078 0.13265 0.84149 0.78546 0.84499 0.05690 0.15267 0.08220 1.17442 0.81416 0.75569 0.51929 0.83005 0.87381 0.90023 0.19370 0.04657 0.11848 1.17442 0.81415 0.75585 0.52010 0.81930 0.88463 0.89965 0.12306 0.11922 0.11867 1.17443 0.81417 0.75661 0.52991 0.82588 0.88977 0.88313 0.18245 0.16098 0.01730 1.17437 0.81431 0.75305 0.67795 0.80597 0.92359 0.89809 0.12699 0.17282 0.15001 0.50535 0.21227 0.48091 0.16770 0.50586 0.22871 0.50579 0.22871 0.50674 0.22569 0.50781 0.25051 0.50863 0.27529 0.47629 0.16657 0.50700 0.23452 0.50708 0.23509 0.50814 0.25053 0.51545 0.26705 0.47342 0.15982 0.51595 0.25192 0.51114 0.21432 0.51622 0.25879 0.51606 0.25822 0.51609 0.25691 0.51210 0.24603 0.50929 0.24181 0.50933 0.24313 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 40 41 42 43 44 45 46 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.251322 -0.285115 -0.295586 -0.250404 -0.294291 -0.315573 -0.391823 -0.357285 -0.366476 -0.115284 -0.456474 -0.671639 0.217449 0.210288 -0.459756 0.211434 0.468751 -0.477628 -0.389837 -0.367884 0.313960 -0.226394 -0.229035 -0.234630 -0.497175 0.282381 0.351390 0.265426 0.265500 0.267563 0.241674 0.216086 0.357132 0.258479 0.257829 0.241327 0.217495 0.366759 0.232132 0.274538 0.224986 0.225725 0.226996 0.241870 0.248905 0.247538 0.00000 2.90750978e+00 -8.72423976e-01 1.56273385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3902 -2.2175 0.3972 7.7259 -84.7700 -137.7403 -158.0291 -8.2064 -5.7270 1.2017 42.0764 -10.8938 -31.1826 -8.2064 -5.7270 1.2017 530.5276 -15.6630 16.4367 31.9352 -180.2584 73.3343 -36.9599 -2.7679 7.2897 -26.6955 -22320.5184 -1514.7475 -994.9723 300.0053 -336.6317 1295.8977 30.7652 23.7990 63.4343 -4201.8869 -4992.6918 -437.3010 53.0327 74.4217 579.1452 0 -1236.4322373 3.478E-9 6.585E-6 31.2827998,-8.099277,-23.1835228,-6.1012878,-4.257914,0.8934229 C01 [X(C16H21N3O6)] 2.9075098 -0.872424 0.1562734 @ -0.000001687 -0.000002188 -0.000003654 0.000012560 0.000008784 0.000021338 0.000005739 -0.000005677 0.000009663 -0.000002290 0.000001832 0.000003064 0.000002287 0.000002737 0.000009711 0.000009389 0.000000024 0.000012097 0.000009651 -0.000010959 0.000003308 -0.000001440 -0.000000341 -0.000000959 0.000002054 -0.000009263 -0.000002873 -0.000009978 -0.000009656 -0.000001975 0.000004376 -0.000003354 0.000003891 0.000004374 -0.000000924 -0.000000306 -0.000004978 0.000000739 -0.000014274 -0.000001526 0.000004651 0.000001283 -0.000004359 0.000000255 0.000005168 -0.000002212 0.000007008 -0.000009378 0.000001151 -0.000002122 0.000001705 -0.000030301 0.000002708 -0.000015323 -0.000003817 0.000001186 0.000004775 0.000006860 0.000000169 0.000003297 -0.000001090 -0.000013618 -0.000037723 0.000001763 0.000009297 -0.000001030 -0.000005863 -0.000001976 0.000007872 0.000000786 -0.000003156 -0.000001573 0.000003506 -0.000000269 0.000005949 0.000001587 -0.000001138 0.000003527 0.000000562 0.000009555 -0.000002591 -0.000006116 0.000001916 -0.000006703 -0.000000433 0.000002153 0.000001146 0.000000701 -0.000002972 -0.000002603 -0.000000438 -0.000004131 -0.000000302 0.000000123 -0.000001128 -0.000001529 0.000001405 0.000000899 0.000000962 -0.000003705 0.000001821 -0.000000652 0.000002981 -0.000001349 -0.000004854 0.000003845 0.000004548 -0.000002367 0.000000050 0.000003689 -0.000004911 0.000003664 0.000003030 -0.000000968 0.000005298 0.000003603 -0.000001410 -0.000003771 -0.000002289 -0.000001993 -0.000001332 0.000004951 0.000002746 0.000001642 -0.000002104 0.000003548 0.000000513 0.000001810 0.000005964 -0.000000546 -0.000001306 0.000003112 -0.000001343 0.000001739 0.000003887 0.000000359 0.000000817 0.000001938 330.1876999999998 AuxInfo=1/0/N:12,25,24,22,23,19,20,15,11,18,10,17,16,13,14,21,8,9,7,5,3,4,6,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NNNCCCC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s10;s3s7s11;s1s4s10;s9;s5s8s15;;s2s17;s17;s17;s2s6s9;s19;s20;s22s23;s1;s10;s7;s11;s11;s12;s12;s12;s8;s15;s15;s18;s18;s9;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000297832 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H21N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1876999999998 0 1 AuxInfo=1/0/N:12,25,24,22,23,19,20,15,11,18,10,17,16,13,14,21,8,9,7,5,3,4,6,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NNNCCCC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s10;s3s7s11;s1s4s10;s9;s5s8s15;;s2s17;s17;s17;s2s6s9;s19;s20;s22s23;s1;s10;s7;s11;s11;s12;s12;s12;s8;s15;s15;s18;s18;s9;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17436.inp" -scrdir="/scratch/" chk=000297832-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 000297832 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000083 0.000030 0.092873 0.025572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.468389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.3492151032 292 684 292 93 93 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 46 46 46 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 0 0 0 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:12,25,24,22,23,19,20,15,11,18,10,17,16,13,14,21,8,9,7,5,3,4,6,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NNNCCCC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s10;s3s7s11;s1s4s10;s9;s5s8s15;;s2s17;s17;s17;s2s6s9;s19;s20;s22s23;s1;s10;s7;s11;s11;s12;s12;s12;s8;s15;s15;s18;s18;s9;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.117869 0.000000 5.153507 8.424768 0.000000 2.329733 11.849059 4.917824 0.000000 8.840997 4.610053 4.905054 7.330745 0.000000 12.352180 2.369099 7.328171 11.472552 4.944946 0.000000 3.639027 9.552805 2.325273 2.702714 5.261970 8.940541 0.000000 7.211310 5.943124 2.659525 6.191713 2.319735 5.295813 3.675440 0.000000 10.861345 2.273010 6.166135 9.669431 2.674415 2.339643 7.305633 3.673172 0.000000 2.402751 10.843680 2.849740 2.470305 6.682527 10.035684 1.471729 4.903951 8.576271 0.000000 6.071858 7.115036 2.455678 4.817576 2.831116 6.704187 2.462241 1.459472 4.892102 3.854927 0.000000 2.990123 11.335874 3.286794 3.496227 7.349571 10.405775 2.517643 5.485325 9.086110 1.552864 4.594011 0.000000 4.816420 8.360241 1.274393 4.045373 4.323034 7.613323 1.369438 2.419936 6.092317 2.484360 1.538902 3.222005 0.000000 1.380233 11.914010 4.289940 1.255689 7.546629 11.288667 2.409421 6.053258 9.674117 1.530055 4.819381 2.544525 3.699974 0.000000 9.628674 3.657696 4.778820 8.626505 2.461340 2.867034 6.133080 2.459679 1.455513 7.315179 3.840332 7.790043 4.845813 8.501515 0.000000 8.474842 4.657403 4.020167 7.262419 1.273434 4.358007 4.895438 1.368668 2.421059 6.204431 2.471082 6.791105 3.730495 7.264474 1.539168 0.000000 14.982317 2.497478 10.255795 13.818905 6.776402 3.446785 11.542794 7.931515 4.397282 12.771166 9.161420 13.359755 10.316304 13.842272 5.583182 6.732324 0.000000 14.488384 1.499660 9.680084 13.293978 6.100023 2.785194 10.949862 7.299888 3.645938 12.200265 8.535940 12.655502 9.718376 13.314860 4.910715 6.065786 1.514525 0.000000 15.799225 3.378929 11.260896 14.503117 7.438538 4.784824 12.369680 8.845973 5.342669 13.649629 9.968586 14.325269 11.209043 14.625665 6.619297 7.592052 1.417848 2.546195 0.000000 14.810908 3.324392 10.032623 13.832083 7.141187 3.312596 11.503989 7.931568 4.698194 12.634900 9.231263 13.242087 10.236890 13.752343 5.606427 6.878936 1.419665 2.546406 2.446492 0.000000 12.075172 1.409726 7.224273 10.978837 4.035259 1.263886 8.557565 4.886918 1.367653 9.771995 6.187340 10.223844 7.295928 10.927408 2.462209 3.728079 3.271402 2.456155 4.403758 3.556112 0.000000 16.412676 4.616463 11.987675 15.158669 8.344087 5.738443 13.100679 9.664667 6.352825 14.345542 10.764458 15.115996 11.958222 15.279006 7.521989 8.471881 2.459125 3.847094 1.412994 2.828554 5.470796 0.000000 15.461313 4.573954 10.839459 14.515755 8.077705 4.580130 12.284216 8.832767 5.818413 13.381291 10.083024 14.091355 11.049670 14.442940 6.645193 7.836569 2.456360 3.844511 2.822647 1.412270 4.811708 2.447790 0.000000 16.252007 5.107761 11.792977 15.166044 8.638150 5.655883 13.061776 9.660164 6.560483 14.219766 10.819206 15.006987 11.885172 15.193040 7.535064 8.584257 2.840952 4.355476 2.447824 2.451265 5.642001 1.414345 1.415127 0.000000 1.487640 14.284933 6.562416 2.755634 9.893646 13.648357 4.839608 8.450654 12.054046 3.785185 7.219640 4.351255 6.102285 2.434075 10.883297 9.653627 16.146963 15.684136 16.892023 16.010064 13.304093 17.471667 16.618269 17.340930 0.000000 2.618855 10.874067 2.664437 3.204021 6.934973 9.894976 2.108917 4.982753 8.606854 1.106293 4.151064 2.168248 2.689628 2.161438 7.283738 6.318146 12.650914 12.175340 13.560562 12.394366 9.734585 14.180648 13.067438 13.948175 4.046715 0.000000 3.810930 9.687214 3.249152 2.223170 5.198344 9.320221 1.026817 4.032527 7.496947 2.133473 2.626727 3.179836 2.100518 2.442548 6.461776 5.082292 11.724409 11.130490 12.457694 11.783070 8.807757 13.191949 12.554542 13.239266 4.766939 2.904135 0.000000 6.345758 7.239398 3.180481 4.887798 2.842815 7.045209 2.766420 2.122638 5.108827 4.179393 1.107984 4.699482 2.189402 5.033517 4.225087 2.796473 9.453325 8.691437 10.225896 9.669838 6.428058 11.119181 10.607719 11.298482 7.425011 4.715540 2.691283 0.000000 6.130808 7.239641 3.189570 4.656279 2.832738 7.043955 2.758130 2.121986 5.101617 4.162409 1.107993 5.180106 2.191473 4.852921 4.219660 2.790228 9.172397 8.681109 9.855900 9.256209 6.424511 10.558906 9.999032 10.627475 7.135951 4.413620 2.641539 1.775239 0.000000 3.974588 10.691665 2.700073 4.406899 6.980467 9.618473 2.760733 4.973169 8.462789 2.174007 4.339735 1.101934 2.970401 3.486868 7.124648 6.281555 12.693215 11.956945 13.725125 12.541401 9.526097 14.543144 13.429296 14.405710 5.390945 2.487894 3.600340 4.495852 5.100852 0.000000 2.703577 12.334304 4.100803 3.912106 8.407943 11.302452 3.459851 6.476983 10.079823 2.191292 5.628782 1.102624 4.194314 2.804251 8.748084 7.807758 14.303207 13.628279 15.291242 14.122400 11.185363 16.049953 14.938224 15.884061 4.007371 2.492429 4.092023 5.790145 6.165476 1.794337 0.000000 3.387976 11.493199 3.940579 3.447083 7.396260 10.729798 2.799568 5.764398 9.281771 2.202551 4.759920 1.103905 3.621038 2.803139 8.071278 6.979710 13.635470 12.847141 14.566323 13.627352 10.458820 15.421979 14.536092 15.409252 4.532518 3.095244 3.175867 4.607510 5.358130 1.796806 1.797149 0.000000 7.112891 6.302075 2.129057 6.424267 3.258134 5.259365 3.781605 1.029231 4.053925 4.779272 2.109017 5.241271 2.415226 6.083220 2.650595 2.118113 8.156009 7.551813 9.177375 8.001845 5.096398 9.963150 8.889389 9.833047 8.444180 4.690383 4.369343 2.854979 2.857988 4.585721 6.150532 5.669742 0.000000 9.584929 4.070390 4.713865 8.748383 3.184296 2.890243 6.263734 2.749333 2.123911 7.340681 4.144931 7.913312 4.949217 8.540608 1.108568 2.183893 5.573613 5.164218 6.639484 5.331234 2.794958 7.373564 6.218474 7.188895 10.852872 7.144932 6.678417 4.767775 4.420133 7.242220 8.799514 8.334456 2.679102 0.000000 9.730713 4.055153 4.712955 8.879102 3.186281 2.878077 6.272297 2.749146 2.123532 7.356514 4.146483 7.613824 4.952625 8.650638 1.108420 2.184661 6.012595 5.167808 7.165653 6.010009 2.786350 8.145244 7.146922 8.138718 11.051915 7.341912 6.702429 4.425611 4.764456 6.835973 8.547777 7.878784 2.677190 1.776723 0.000000 14.546765 2.116735 9.588346 13.490609 6.456447 2.391312 11.035116 7.364667 3.857985 12.216705 8.683009 12.564733 9.753826 13.417308 4.921818 6.231476 2.176651 1.103911 3.404485 2.724023 2.533082 4.588862 4.106702 4.869874 15.803473 12.159190 11.304787 8.854594 8.951170 11.792709 13.505019 12.784591 7.484167 5.142813 4.959057 0.000000 15.134274 2.050471 10.406138 13.831116 6.532621 3.745172 11.546735 7.946601 4.291287 12.842565 9.105133 13.268809 10.359899 13.919206 5.641168 6.660732 2.177695 1.101658 2.682415 3.441643 3.263841 4.081634 4.614227 4.871816 16.300672 12.893873 11.660681 9.144950 9.242541 12.592802 14.271654 13.381649 8.282744 6.036121 5.871945 1.812856 0.000000 10.854658 2.431592 6.445788 9.468560 2.181065 3.255763 7.268611 3.815589 1.026244 8.624536 4.807351 9.200337 6.166784 9.605438 2.124650 2.450789 4.671965 3.926013 5.388302 5.188899 2.099394 6.417695 6.248627 6.798772 11.968517 8.751298 7.318462 4.892643 4.881154 8.673376 10.233618 9.307892 4.421275 2.868601 2.874020 4.357873 4.372272 0.000000 16.060280 3.465588 11.604788 14.642859 7.465649 5.284505 12.572170 9.088221 5.545708 13.905297 10.135382 14.560999 11.456935 14.838857 6.924621 7.773865 2.178299 2.748537 1.097153 3.440223 4.713255 2.178598 3.919797 3.441668 17.120418 13.900356 12.588946 10.282094 10.013858 13.990477 15.562497 14.722223 9.513214 7.103229 7.464656 3.720068 2.452607 5.423527 0.000000 14.279042 3.356460 9.381872 13.428092 6.916293 2.586517 11.004012 7.426966 4.374160 12.071287 8.795173 12.598087 9.695513 13.261540 5.081574 6.475128 2.173194 2.738412 3.435119 1.095879 3.184067 3.924326 2.185652 3.448560 15.531405 11.799020 11.364372 9.263975 8.926765 11.843189 13.448045 13.016246 7.379994 4.746384 5.342998 2.527918 3.768939 5.051411 4.338985 0.000000 17.120202 5.438821 12.833936 15.780604 9.008398 6.762737 13.826762 10.466036 7.193440 15.100075 11.492277 15.918918 12.732922 15.967529 8.404258 9.249790 3.450283 4.723464 2.178599 3.924432 6.397209 1.095882 3.441889 2.180299 18.126612 14.960701 13.856086 11.816338 11.216827 15.389411 16.866183 16.197576 10.827445 8.290699 9.075168 5.534243 4.775837 7.142493 2.508114 5.020195 0.000000 15.468014 5.375854 10.870708 14.668368 8.567280 4.951481 12.425209 9.067662 6.340871 13.436680 10.337198 14.152043 11.181069 14.520469 6.970128 8.195835 3.447594 4.720930 3.918562 2.176040 5.375853 3.441152 1.095916 2.180010 16.640895 13.036945 12.761747 10.950336 10.265907 13.472848 14.943293 14.671416 9.016312 6.392198 7.433693 4.815962 5.572106 6.872157 5.015712 2.517370 4.348032 0.000000 16.845617 6.169919 12.509326 15.793078 9.487949 6.638067 13.761132 10.458584 7.517236 14.887148 11.583166 15.734549 12.610757 15.821040 8.425004 9.431988 3.937049 5.451574 3.441597 3.444353 6.656140 2.180727 2.182084 1.096098 17.902099 14.567212 13.935928 12.114629 11.331191 15.157969 16.584766 16.175957 10.614004 7.997374 9.064736 5.945635 5.947889 7.743487 4.347638 4.355699 2.512431 2.512662 0.000000 2.059622 15.125220 7.169523 3.816352 10.812500 14.367676 5.670999 9.244900 12.877212 4.459954 8.085128 4.835883 6.865316 3.305092 11.655034 10.492791 16.945364 16.498119 17.728795 16.745275 14.093823 18.287805 17.333787 18.098389 1.098083 4.554480 5.722186 8.337579 8.052853 5.829603 4.256944 5.109518 9.144825 11.571073 11.778317 16.574036 17.148980 12.848611 17.997015 16.227423 18.966809 17.303084 18.641150 0.000000 2.132048 14.174624 6.777603 2.754348 9.779739 13.630722 4.997402 8.470394 11.980623 4.149388 7.224226 5.023869 6.233601 2.735321 10.865791 9.609661 15.956959 15.577649 16.632915 15.817196 13.240432 17.145942 16.353627 17.012016 1.102310 4.320084 4.812529 7.497310 6.974211 6.019051 4.823704 5.250228 8.530521 10.790555 11.142332 15.761466 16.198438 11.851292 16.865265 15.397439 17.757024 16.376303 17.526593 1.816857 0.000000 2.133920 14.505003 6.970332 2.733451 10.020125 13.983453 5.053038 8.714519 12.292967 4.129329 7.406160 4.506222 6.388529 2.722871 11.171592 9.873899 16.471089 15.934135 17.195157 16.421650 13.576127 17.834703 17.087996 17.784346 1.102353 4.638327 4.832860 7.448585 7.349842 5.600558 4.240557 4.415423 8.790020 11.246070 11.317374 16.070829 16.489719 12.145266 17.358046 15.960745 18.471117 17.172267 18.384551 1.817539 1.800125 0.000000 C16H21N3O6 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 0 0 0 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:12,25,24,22,23,19,20,15,11,18,10,17,16,13,14,21,8,9,7,5,3,4,6,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NNNCCCC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s10;s3s7s11;s1s4s10;s9;s5s8s15;;s2s17;s17;s17;s2s6s9;s19;s20;s22s23;s1;s10;s7;s11;s11;s12;s12;s12;s8;s15;s15;s18;s18;s9;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6660493 0.0435906 0.0431028 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= 18528 NPrTT= 94983 LenC2= 12026 LenP2D= 36951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.10D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1235.88752402331 -1235.55425223723 0.333271786084 -1236.25034846839 -0.696096231162 -1236.31923173837 -0.068883269984 -1236.41765810303 -0.098426364652 -1236.42990596899 -0.012247865964 -1236.43193796099 -0.002031992005 -1236.43213008012 -0.000192119128 -1236.43215336690 -0.000023286781 -1236.43218775329 -0.000034386390 -1236.43218432543 0.000003427864 -1236.43218845737 -0.000004131944 -1236.43218845936 -0.000000001984 -1236.43218849670 -0.000000037345 -1236.43218850022 -0.000000003518 -1236.43218850061 -0.000000000386 -1236.43218850063 -0.000000000024 -1236.43218850063 0.000000000005 -1236.43218850 18 1.230702149164e+03 -6.811693292434e+03 2.384209739666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590588. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.49D+02 6.27D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.86D+02 2.73D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.35D-01 6.30D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.91D-04 1.80D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 97 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.87D-08 2.45D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.93D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.28D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 660 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.427 -14.323 165.864 11.904 -2.621 193.767 355.035 -33.561 279.600 31.224 -17.196 436.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3728.200S 2018-04-21T08:49:05.000+02:00 -18.83963 -18.79428 -18.78405 -18.76158 -18.74577 -18.73207 -14.05208 -14.03730 -14.01771 -10.05986 -10.03071 -10.02856 -10.01302 -9.98347 -9.97454 -9.96253 -9.94916 -9.94483 -9.91042 -9.90814 -9.90243 -9.90184 -9.90144 -9.90013 -9.89617 -1.04264 -0.98966 -0.97640 -0.96440 -0.95865 -0.90926 -0.87507 -0.85823 -0.84479 -0.77118 -0.74430 -0.70652 -0.69361 -0.67943 -0.66805 -0.65652 -0.62108 -0.60961 -0.56292 -0.55036 -0.54453 -0.54078 -0.53549 -0.52299 -0.50567 -0.48429 -0.46684 -0.45908 -0.45058 -0.44848 -0.44756 -0.43590 -0.42986 -0.42615 -0.42092 -0.41547 -0.40877 -0.40654 -0.39773 -0.39661 -0.38291 -0.37598 -0.37413 -0.36791 -0.36641 -0.35802 -0.35600 -0.35188 -0.34979 -0.34362 -0.33643 -0.32837 -0.32029 -0.31813 -0.30325 -0.29854 -0.28875 -0.28505 -0.26330 -0.24737 -0.23822 -0.23540 -0.23066 -0.22375 -0.22019 -0.21827 -0.21063 -0.20904 -0.07667 -0.04784 -0.04074 -0.03180 -0.03151 0.00662 0.01344 0.03906 0.05763 0.06675 0.07592 0.08202 0.09343 0.09696 0.10403 0.10770 0.11085 0.11264 0.11461 0.12741 0.13119 0.13629 0.14019 0.14359 0.14456 0.14915 0.15082 0.15647 0.15762 0.16388 0.16487 0.16732 0.17216 0.17451 0.17989 0.18275 0.19182 0.19894 0.20168 0.20552 0.21132 0.21690 0.22669 0.23059 0.23413 0.24335 0.24629 0.25021 0.25818 0.26344 0.26752 0.27017 0.27238 0.28226 0.28899 0.29020 0.29294 0.30474 0.30974 0.31420 0.32068 0.32702 0.33930 0.34235 0.34556 0.34804 0.35097 0.35935 0.36673 0.37008 0.37383 0.37659 0.37908 0.38569 0.38752 0.39393 0.40028 0.40384 0.40683 0.40951 0.42439 0.43293 0.43450 0.44911 0.46284 0.46746 0.47595 0.48107 0.49079 0.49706 0.50249 0.50613 0.51580 0.52098 0.53594 0.53891 0.54552 0.58091 0.59402 0.60526 0.61042 0.61333 0.61962 0.62466 0.63180 0.64701 0.66040 0.67038 0.67881 0.68481 0.70074 0.71050 0.72124 0.72832 0.73890 0.75258 0.77348 0.78031 0.79621 0.80549 0.80791 0.81556 0.81811 0.82312 0.83998 0.84851 0.85921 0.86754 0.87556 0.89543 0.90285 0.91661 0.92652 0.93404 0.94070 0.95931 0.96541 0.98287 1.00242 1.00698 1.02290 1.02646 1.03233 1.03882 1.04987 1.05938 1.06485 1.08909 1.09646 1.10020 1.11680 1.11903 1.12701 1.13952 1.15178 1.16925 1.17857 1.20103 1.25184 1.26019 1.28380 1.31286 1.33109 1.38402 1.45881 1.47312 1.49079 1.51407 1.61963 1.65229 1.66036 1.69216 1.69762 1.75930 22.30452 22.36730 22.37832 22.40666 22.41891 22.48114 22.52878 22.55941 22.57405 22.58448 22.59471 22.60409 22.60474 22.66071 22.67889 22.78153 31.47795 31.48688 31.49596 41.47555 41.50559 41.52886 41.53609 41.54100 41.55594 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 40 41 42 43 44 45 46 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.251354 -0.285133 -0.295613 -0.250440 -0.294314 -0.315533 -0.391712 -0.357357 -0.366424 -0.115499 -0.456387 -0.671462 0.217371 0.210445 -0.459823 0.211479 0.468816 -0.477661 -0.389859 -0.367826 0.313919 -0.226337 -0.229082 -0.234632 -0.497145 0.282418 0.351386 0.265418 0.265460 0.267545 0.241640 0.216053 0.357125 0.258497 0.257858 0.241308 0.217501 0.366766 0.232135 0.274486 0.224950 0.225731 0.226986 0.241857 0.248905 0.247536 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 22 23 24 25 O O O O O O N N N C C C C C C C C C C C C C C C C -0.251354 -0.285133 -0.295613 -0.250440 -0.294314 -0.315533 -0.040326 -0.000232 0.000342 0.166919 0.074490 0.053777 0.217371 0.210445 0.056532 0.211479 0.468816 -0.018851 -0.157724 -0.093340 0.313919 -0.001386 -0.003351 -0.007647 0.241153 0.00000 2.98909605e+00 5.53489976e-01 -6.48472295e-03 2.79426569e+02 -1.43234044e+01 1.65863803e+02 1.19039746e+01 -2.62096475e+00 1.93767271e+02 -12.3839 -2.6332 -1.0480 -0.0012 -0.0004 0.0003 5.9051 16.3311 19.7139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4652 15.4330 19.7050 26.7624 31.3928 45.6149 51.7143 53.3039 75.2573 81.7092 93.5902 100.6502 106.3013 126.9502 133.3252 143.0566 154.8494 174.5568 179.3295 205.7758 221.7434 230.1438 269.4139 277.8109 290.8259 309.5583 317.6516 354.0876 380.9839 403.8162 408.8875 472.5263 522.6189 551.1908 564.1464 580.5812 596.9673 604.2037 617.3618 622.4016 654.0953 664.2392 678.0885 696.6373 698.8370 705.1719 705.7521 727.7648 759.3581 811.3033 815.1722 857.7747 875.9159 890.2883 932.0954 936.2841 953.2983 958.6680 965.1760 980.8463 984.4475 987.1776 991.3629 991.8049 999.3613 1026.6498 1059.6563 1081.3600 1089.9715 1098.2181 1114.6856 1140.3258 1152.5467 1160.6191 1172.3090 1184.5168 1188.0043 1202.0655 1207.6688 1208.2055 1219.7640 1224.1746 1234.1993 1240.8546 1290.3077 1308.7546 1326.9920 1329.7542 1348.1074 1355.7052 1384.6521 1385.2663 1425.1874 1441.7776 1454.5765 1457.6119 1462.1785 1464.3684 1469.2559 1473.2693 1477.4077 1479.7147 1484.1842 1496.2700 1506.8106 1594.1586 1604.3568 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