Gaussian 09 GINC-KIMIK2073 CBGUSER 000281677 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,15,17,13,18,16,11,9,19,8,14,7,12,10,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s10;s9;s3s12s13;s8;s4s9;s11;s6s11;s5s17;s15s19;s1;s2;s3;s5;s13;s15;s16;s16;s17;s18;s18;s20;s21;s21;s21;s4;s6;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16809.inp" -scrdir="/scratch/" chk=000281677.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 000281677 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 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 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 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 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 21 12 22 14 23 16 36 19 24 18 37 8 9 10 11 15 13 16 12 17 18 14 14 25 20 26 27 28 19 29 30 31 20 32 33 34 35 38 39 40 41 42 43 44 45 46 1.3672 1.4524 1.393 1.4591 1.3805 1.4544 1.4324 0.9803 1.3772 1.4478 1.4334 0.9807 1.4769 1.4039 1.4201 1.4146 1.4002 1.3983 1.51 1.4113 1.3915 1.5084 1.4127 1.3988 1.0924 1.3984 1.0908 1.1079 1.1112 1.4095 1.0912 1.1099 1.1083 1.3993 1.0838 1.0928 1.0965 1.0955 1.0956 1.0941 1.0925 1.096 1.0937 1.0955 1.0981 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 10 12 14 16 19 18 8 8 9 7 7 11 7 7 13 1 1 7 8 8 17 2 2 10 9 9 14 3 3 12 8 8 20 4 4 4 9 9 27 11 11 19 6 6 6 11 11 30 5 5 17 15 15 19 1 1 1 33 33 34 2 2 2 38 38 39 3 3 3 41 41 42 5 5 5 44 44 45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 36 24 37 9 10 10 11 15 15 13 16 16 7 12 12 17 18 18 10 14 14 14 25 25 12 13 13 20 26 26 9 27 28 27 28 28 19 29 29 11 30 31 30 31 31 17 20 20 19 32 32 33 34 35 34 35 35 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9469 112.4576 116.1696 110.2505 117.8653 110.1126 121.0618 119.8163 119.1216 121.0724 119.2728 119.6547 120.8062 119.8092 119.3846 112.8676 126.6662 120.4646 120.0341 119.8979 120.0678 120.0192 121.0942 118.8524 119.8473 120.516 119.628 124.0792 114.8843 120.8257 121.1421 119.4633 119.3941 112.5072 108.8416 102.7778 112.3147 110.8747 109.064 119.1021 121.0822 119.8119 112.6636 102.7934 108.5926 111.3237 111.6552 109.4152 112.5468 125.6611 121.7921 118.2543 119.9668 121.7784 109.4699 101.4529 110.8384 111.944 110.8883 111.8788 110.0438 102.2374 109.9271 111.6149 110.9687 111.7218 111.6693 108.3788 102.0161 111.1965 111.7887 111.4125 101.7274 110.3562 110.36 110.9969 110.9539 111.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 22 22 12 12 12 23 23 14 14 14 36 36 36 24 24 19 19 19 37 37 37 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 7 13 13 13 1 1 7 7 8 8 18 18 8 8 8 17 17 17 2 2 10 10 9 9 25 25 8 8 26 26 11 11 29 29 5 5 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 10 10 21 21 21 12 12 22 22 22 14 14 23 23 23 16 16 16 19 19 24 24 24 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 20 20 20 20 7 12 33 34 35 10 14 38 39 40 12 13 41 42 43 9 27 28 17 20 44 45 46 11 30 31 11 15 11 15 13 16 13 16 1 12 1 12 17 18 17 18 20 26 20 26 14 25 14 25 4 27 28 4 27 28 2 14 2 14 19 29 19 29 6 30 31 6 30 31 3 13 3 13 3 12 3 12 19 32 19 32 5 20 5 20 15 32 15 32 -172.8978 7.5619 -73.8479 167.7248 48.7816 108.2266 -73.9222 59.4097 178.1188 -63.1009 -52.163 133.0897 49.7762 -73.0425 169.3095 -60.9083 64.2378 179.7859 -179.4994 0.5382 179.7394 -62.3978 61.9245 -58.7812 -178.7094 65.4397 93.0919 -86.8555 -87.1057 92.947 178.0154 -1.9416 -1.7884 178.2545 0.9488 -179.479 -179.2449 0.3273 -178.1779 1.6624 1.7693 -178.3905 178.7941 -1.463 -1.154 178.5889 0.7035 179.6222 -179.3393 -0.4206 161.2514 38.0254 -84.2769 -18.7062 -141.9323 95.7654 -0.4267 -178.3258 -179.9353 2.1656 -1.3225 177.9658 178.8375 -1.8742 163.0874 -82.0401 40.5707 -17.0724 97.8001 -139.5891 4.389 178.8392 -177.7353 -3.2851 176.8116 1.8774 -2.1168 -177.051 0.1037 179.8648 -179.6394 0.1217 -179.6998 0.2643 1.0027 -179.0332 -179.6908 0.5526 0.35 -179.4066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 276 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= 17766 NPrTT= 90670 LenC2= 15234 LenP2D= 47461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.06D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00249 0.00414 0.00560 0.00731 0.00863 0.00985 0.01061 0.01123 0.01227 0.01492 0.01541 0.01650 0.01684 0.01720 0.01839 0.01942 0.01995 0.02004 0.02025 0.02060 0.02074 0.02083 0.02101 0.02105 0.02109 0.02132 0.02249 0.02467 0.03033 0.03450 0.05815 0.05975 0.07222 0.07527 0.09906 0.10041 0.10101 0.10308 0.10579 0.10596 0.10644 0.11045 0.11997 0.12208 0.14137 0.14193 0.15603 0.15821 0.15881 0.15979 0.15996 0.16000 0.16001 0.16003 0.16007 0.16009 0.16012 0.16044 0.16064 0.16094 0.16252 0.16503 0.16511 0.17302 0.21725 0.22060 0.22353 0.22593 0.23439 0.23580 0.24102 0.24501 0.24706 0.24853 0.25011 0.25031 0.25091 0.25410 0.25776 0.26460 0.26783 0.28456 0.29153 0.31379 0.31663 0.32478 0.32644 0.32940 0.33429 0.33896 0.34055 0.34120 0.34172 0.34201 0.34241 0.34315 0.34367 0.34382 0.34404 0.34498 0.34545 0.34568 0.34683 0.34723 0.35484 0.35812 0.36020 0.37174 0.38409 0.38739 0.39731 0.40237 0.40419 0.41301 0.41569 0.42291 0.42946 0.44184 0.44752 0.45041 0.45122 0.45581 0.46081 0.46441 0.47539 0.48449 0.49534 0.50484 0.51295 0.52941 0.68212 RFO step: Lambda=-1.29911732D-08. 1 2 3 0.00197926 0.00000336 0.00000000 0.00000254 0.00000017 0.00000017 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 R47 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 A78 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 2.66465 2.79680 2.67874 2.80526 2.66912 2.79912 2.78097 1.87290 2.65403 2.76656 2.77556 1.87294 2.84318 2.69687 2.69212 2.70021 2.67306 2.67359 2.88782 2.68428 2.66183 2.88624 2.68484 2.66127 2.06683 2.67119 2.07261 2.09115 2.08796 2.67530 2.06732 2.08780 2.09133 2.67430 2.06728 2.08455 2.08006 2.09151 2.08840 2.08029 2.08903 2.08643 2.09167 2.07985 2.07848 2.09341 2.09325 2.02880 1.97182 2.01665 1.89579 2.04967 1.89151 2.13070 2.08609 2.06637 2.13224 2.08409 2.06684 2.09774 2.11514 2.07021 2.05371 2.10850 2.11757 2.09152 2.10771 2.08396 2.08666 2.11529 2.08122 2.10969 2.09408 2.07924 2.12399 2.06342 2.09227 2.13193 2.07290 2.07827 1.97524 1.93642 1.80903 1.93333 1.92737 1.87635 2.10900 2.09387 2.08022 1.97952 1.81608 1.92884 1.93342 1.91508 1.88702 2.01103 2.17607 2.09609 2.07094 2.08915 2.12308 1.92922 1.83639 1.91902 1.93090 1.93033 1.91591 1.92495 1.84419 1.91987 1.92705 1.92504 1.92130 1.93732 1.91933 1.83718 1.92063 1.93142 1.91644 1.83526 1.94418 1.94374 1.91383 1.91404 1.91140 -2.11483 1.11420 -1.02899 -3.11400 1.10713 1.82893 -1.30637 1.03066 3.11340 -1.09655 -1.08880 2.14289 1.00649 -1.12303 3.09689 -1.03136 1.15441 -3.11963 -3.12805 0.01317 3.13037 -1.08098 1.05852 -1.08987 3.09092 1.06903 1.80478 -1.33145 -1.34380 1.80315 3.08605 -0.07067 -0.04863 3.07783 0.12623 -3.10329 -3.02210 0.03157 -3.12625 0.01700 0.01003 -3.12990 3.13390 -0.02127 -0.00254 3.12547 0.01904 3.14042 -3.10780 0.01357 2.70408 0.51664 -1.56008 -0.45241 -2.63985 1.56662 -0.06917 3.06626 -3.12009 0.01534 -0.00971 3.11651 3.13025 -0.02672 2.83946 -1.40911 0.67307 -0.30048 1.73413 -2.46687 0.03953 3.08957 -3.09580 -0.04576 3.08215 0.02896 -0.03940 -3.09259 -0.00537 3.13230 -3.13334 0.00433 -3.14031 0.00164 0.01654 -3.12470 -3.13537 0.01022 0.00583 -3.13176 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 0.00005 0.00005 0.00006 -0.00045 -0.00034 -0.00040 0.00070 0.00048 0.00061 0.00039 -0.00016 -0.00007 -0.00006 0.00003 -0.00002 0.00003 -0.00011 -0.00006 -0.00027 -0.00036 -0.00005 -0.00014 0.00018 0.00020 -0.00003 -0.00002 0.00011 0.00034 0.00003 0.00025 -0.00318 -0.00317 -0.00341 -0.00309 -0.00309 -0.00332 -0.00031 0.00018 -0.00036 0.00012 0.00010 0.00010 0.00018 0.00019 -0.00034 -0.00039 -0.00036 -0.00042 -0.00048 -0.00044 0.00013 0.00042 -0.00036 -0.00007 0.00021 -0.00004 -0.00001 -0.00027 0.00006 0.00002 0.00005 0.00001 -0.00001 -0.00006 -0.00002 -0.00007 -0.00007 -0.00004 -0.00002 0.00002 0.00003 -0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00013 0.00006 0.00005 0.00007 0.00006 0.00003 0.00009 0.00016 0.00021 -0.00086 -0.00085 -0.00090 -0.00099 -0.00098 -0.00103 0.00022 0.00020 0.00012 0.00010 -0.00006 -0.00009 0.00003 0.00001 0.00038 0.00045 0.00041 0.00028 0.00035 0.00031 -0.00019 -0.00012 -0.00016 -0.00010 0.00010 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00013 0.00000 0.00016 0.00007 0.00004 -0.00009 -0.00012 -0.00003 0.00002 -0.00014 0.00001 0.00015 -0.00002 0.00018 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00010 0.00003 -0.00001 0.00010 -0.00008 0.00001 -0.00002 0.00001 0.00004 -0.00011 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00034 -0.00032 -0.00009 -0.00002 0.00002 0.00009 -0.00011 0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00027 -0.00023 -0.00003 0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00013 0.00019 -0.00006 -0.00001 -0.00004 0.00005 -0.00021 0.00015 0.00008 0.00002 0.00001 -0.00003 -0.00015 0.00000 -0.00016 0.00012 0.00004 0.00014 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00002 -0.00009 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00008 0.00001 0.00005 -0.00008 -0.00005 0.00009 -0.00001 -0.00001 0.00001 0.00005 0.00005 -0.00007 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00036 -0.00051 0.00048 0.00054 0.00054 0.00298 0.00251 -0.00033 -0.00024 -0.00032 -0.00118 -0.00152 0.00051 0.00056 0.00050 0.00158 0.00162 0.00170 -0.00003 -0.00013 0.00012 0.00012 0.00012 -0.00072 -0.00064 -0.00070 0.00100 0.00079 0.00077 0.00056 -0.00032 -0.00036 -0.00009 -0.00014 -0.00003 0.00013 -0.00025 -0.00009 -0.00029 -0.00048 -0.00009 -0.00027 0.00024 0.00024 0.00004 0.00005 0.00014 0.00042 0.00018 0.00047 -0.00404 -0.00402 -0.00430 -0.00408 -0.00407 -0.00435 -0.00008 0.00038 -0.00024 0.00022 0.00003 0.00001 0.00022 0.00019 0.00005 0.00006 0.00005 -0.00014 -0.00012 -0.00013 -0.00005 0.00030 -0.00052 -0.00017 0.00031 -0.00001 0.00003 -0.00029 0.00005 0.00005 0.00005 0.00005 -0.00003 0.00007 -0.00001 0.00009 0.00000 0.00001 -0.00011 -0.00010 2.66462 2.79682 2.67860 2.80526 2.66927 2.79910 2.78115 1.87290 2.65401 2.76657 2.77555 1.87294 2.84318 2.69685 2.69222 2.70025 2.67305 2.67368 2.88774 2.68429 2.66181 2.88625 2.68488 2.66116 2.06684 2.67119 2.07261 2.09110 2.08796 2.67531 2.06732 2.08780 2.09131 2.67428 2.06728 2.08455 2.08006 2.09150 2.08837 2.08028 2.08903 2.08647 2.09167 2.07985 2.07848 2.09341 2.09324 2.02881 1.97216 2.01633 1.89570 2.04964 1.89154 2.13079 2.08598 2.06640 2.13228 2.08407 2.06683 2.09771 2.11541 2.06997 2.05369 2.10855 2.11756 2.09151 2.10775 2.08393 2.08653 2.11548 2.08116 2.10968 2.09404 2.07929 2.12378 2.06357 2.09235 2.13195 2.07292 2.07824 1.97509 1.93642 1.80887 1.93345 1.92741 1.87649 2.10902 2.09387 2.08020 1.97953 1.81613 1.92882 1.93333 1.91510 1.88705 2.01104 2.17607 2.09608 2.07094 2.08914 2.12310 1.92920 1.83639 1.91899 1.93085 1.93041 1.91592 1.92500 1.84411 1.91982 1.92714 1.92503 1.92129 1.93734 1.91938 1.83723 1.92056 1.93138 1.91645 1.83525 1.94416 1.94374 1.91384 1.91404 1.91141 -2.11519 1.11369 -1.02851 -3.11347 1.10768 1.83191 -1.30386 1.03033 3.11316 -1.09687 -1.08998 2.14136 1.00700 -1.12247 3.09738 -1.02979 1.15603 -3.11793 -3.12807 0.01304 3.13049 -1.08086 1.05863 -1.09058 3.09027 1.06833 1.80578 -1.33066 -1.34303 1.80371 3.08573 -0.07104 -0.04872 3.07770 0.12620 -3.10316 -3.02235 0.03148 -3.12654 0.01652 0.00995 -3.13017 3.13414 -0.02103 -0.00250 3.12552 0.01918 3.14084 -3.10762 0.01404 2.70004 0.51262 -1.56438 -0.45649 -2.64391 1.56227 -0.06925 3.06664 -3.12033 0.01556 -0.00967 3.11652 3.13047 -0.02652 2.83951 -1.40905 0.67312 -0.30061 1.73401 -2.46701 0.03948 3.08986 -3.09632 -0.04593 3.08246 0.02895 -0.03937 -3.09287 -0.00532 3.13235 -3.13329 0.00438 -3.14034 0.00170 0.01653 -3.12461 -3.13537 0.01023 0.00573 -3.13186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.009405 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.706583e-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 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 21 12 22 14 23 16 36 19 24 18 37 8 9 10 11 15 13 16 12 17 18 14 14 25 20 26 27 28 19 29 30 31 20 32 33 34 35 38 39 40 41 42 43 44 45 46 1.4101 1.48 1.4175 1.4845 1.4124 1.4812 1.4716 0.9911 1.4045 1.464 1.4688 0.9911 1.5045 1.4271 1.4246 1.4289 1.4145 1.4148 1.5282 1.4205 1.4086 1.5273 1.4208 1.4083 1.0937 1.4135 1.0968 1.1066 1.1049 1.4157 1.094 1.1048 1.1067 1.4152 1.094 1.1031 1.1007 1.1068 1.1051 1.1008 1.1055 1.1041 1.1069 1.1006 1.0999 1.1078 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 10 12 14 16 19 18 8 8 9 7 7 11 7 7 13 1 1 7 8 8 17 2 2 10 9 9 14 3 3 12 8 8 20 4 4 4 9 9 27 11 11 19 6 6 6 11 11 30 5 5 17 15 15 19 1 1 1 33 33 34 2 2 2 38 38 39 3 3 3 41 41 42 5 5 5 44 44 45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 36 24 37 9 10 10 11 15 15 13 16 16 7 12 12 17 18 18 10 14 14 14 25 25 12 13 13 20 26 26 9 27 28 27 28 28 19 29 29 11 30 31 30 31 31 17 20 20 19 32 32 33 34 35 34 35 35 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.2415 112.9772 115.5454 108.6205 117.4374 108.3756 122.0801 119.5244 118.3943 122.1686 119.4095 118.4212 120.1919 121.1885 118.6141 117.6692 120.808 121.3277 119.8351 120.763 119.4019 119.557 121.1971 119.245 120.8765 119.9819 119.1317 121.6956 118.2251 119.8782 122.1506 118.7687 119.0763 113.1731 110.9485 103.6498 110.7718 110.43 107.5069 120.8368 119.9697 119.1877 113.4179 104.0538 110.5145 110.777 109.726 108.1182 115.2236 124.6794 120.097 118.6562 119.6997 121.6438 110.536 105.2176 109.9518 110.6322 110.5999 109.7734 110.2914 105.6642 110.0004 110.412 110.2967 110.0825 111.0005 109.9697 105.2629 110.044 110.6623 109.8039 105.1528 111.3933 111.3678 109.6543 109.6663 109.5153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 10 22 22 12 12 12 23 23 14 14 14 36 36 36 24 24 19 19 19 37 37 37 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 7 13 13 13 1 1 7 7 8 8 18 18 8 8 8 17 17 17 2 2 10 10 9 9 25 25 8 8 26 26 11 11 29 29 5 5 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 10 10 21 21 21 12 12 22 22 22 14 14 23 23 23 16 16 16 19 19 24 24 24 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 20 20 20 7 12 33 34 35 10 14 38 39 40 12 13 41 42 43 9 27 28 17 20 44 45 46 11 30 31 11 15 11 15 13 16 13 16 1 12 1 12 17 18 17 18 20 26 20 26 14 25 14 25 4 27 28 4 27 28 2 14 2 14 19 29 19 29 6 30 31 6 30 31 3 13 3 13 3 12 3 12 19 32 19 32 5 20 5 20 15 32 15 -121.1709 63.8392 -58.9569 -178.4193 63.434 104.7902 -74.8498 59.0527 178.3845 -62.8276 -62.3838 122.7783 57.6676 -64.3447 177.4385 -59.0928 66.1431 -178.7415 -179.2238 0.7547 179.3569 -61.9356 60.6485 -62.4447 177.0964 61.251 103.4064 -76.2867 -76.9941 103.3128 176.8176 -4.0494 -2.7863 176.3468 7.2322 -177.8054 -173.1535 1.8088 -179.1211 0.974 0.575 -179.33 179.5591 -1.219 -0.1455 179.0764 1.0911 179.9328 -178.0641 0.7776 154.9325 29.6015 -89.3858 -25.9211 -151.2521 89.7606 -3.9631 175.684 -178.7681 0.879 -0.5561 178.563 179.3502 -1.5307 162.6893 -80.7362 38.5639 -17.216 99.3584 -141.3414 2.265 177.0192 -177.3761 -2.6219 176.5941 1.6593 -2.2573 -177.1921 -0.3078 179.4678 -179.5274 0.2482 -179.9266 0.0938 0.9475 -179.0321 -179.6432 0.5857 0.3343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,20,15,17,13,18,16,11,9,19,8,14,7,12,10,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s10;s9;s3s12s13;s8;s4s9;s11;s6s11;s5s17;s15s19;s1;s2;s3;s5;s13;s15;s16;s16;s17;s18;s18;s20;s21;s21;s21;s4;s6;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926742 0.000000 4.940075 2.907453 0.000000 6.022296 6.409166 4.897673 0.000000 6.007625 8.806278 9.820328 7.361329 0.000000 4.536381 6.536047 7.489993 6.597092 4.874687 0.000000 2.322698 3.728860 4.189326 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0.000000 5.059990 6.298927 5.813301 2.134167 5.433168 5.606305 2.727304 2.624250 2.181579 4.130727 3.473603 4.902396 3.408363 4.603294 2.707800 1.106587 4.178186 4.301284 4.233499 3.590609 6.051761 7.104607 6.757465 6.033811 3.721776 2.773787 0.000000 5.388661 6.219772 5.358108 2.038114 6.468522 5.318693 3.094070 3.419691 2.175975 4.337132 3.854992 4.840676 3.052748 4.318156 4.097758 1.104900 4.783925 4.038547 5.291653 5.003477 6.623101 6.679942 6.582995 7.315913 3.146341 4.328873 1.783521 0.000000 5.016492 7.630043 8.794011 7.035029 2.567244 2.449175 4.736685 3.448252 5.655998 5.420953 2.172656 6.763143 6.948628 7.434684 3.896844 5.619677 1.093981 2.732017 2.170623 3.437923 6.021503 8.066139 9.748735 4.027759 7.738030 4.993611 5.060353 5.428645 0.000000 4.122521 5.779019 6.323158 5.283504 5.434442 2.041072 3.259613 3.031388 3.714285 3.896238 2.179570 4.806218 4.662259 5.149136 4.311363 3.915312 3.130694 1.104816 4.395691 4.884394 5.575365 5.862249 7.547386 6.752372 5.334122 5.129538 4.049794 3.383415 3.265567 0.000000 2.534354 4.372885 5.632061 5.859773 5.711900 2.126331 2.704588 2.741990 3.662625 2.691414 2.167605 3.662151 4.424816 4.441276 4.109916 4.478609 3.362749 1.106686 4.558144 4.866960 3.974084 4.506958 6.654793 6.983253 5.343413 4.829645 4.634312 4.327900 3.672995 1.790483 0.000000 5.542546 7.852179 8.652001 6.124792 2.797194 6.186043 4.694970 3.456579 5.385257 5.580109 3.941180 6.837894 6.662164 7.293682 2.174192 5.187418 3.454520 5.468334 2.196339 1.093959 5.863013 8.946507 9.162029 2.594088 7.348258 2.488563 4.179167 5.762455 4.354336 5.959920 5.936427 0.000000 2.133689 2.321791 4.955030 7.416264 7.890183 6.291801 4.035131 4.672928 5.066658 2.742529 5.322363 2.846674 5.111313 4.176629 5.195336 6.490111 6.304638 5.446804 6.698552 6.204861 1.103097 3.429642 4.865999 8.622299 6.135981 5.116762 6.623489 7.063070 7.015038 6.200475 4.563312 6.816700 0.000000 2.063299 3.823851 6.437296 8.049833 6.754337 5.428072 4.341566 4.400764 5.661491 3.337194 4.685404 4.057569 6.103129 5.439684 4.856548 6.896941 5.361223 4.906490 5.745103 5.518359 1.100721 4.644693 6.563368 7.526071 7.189306 5.073951 6.805196 7.368341 5.935504 5.874044 4.207503 6.152300 1.812209 0.000000 2.129143 3.670466 5.748255 6.887956 6.464630 6.013729 3.539303 3.705018 4.719850 2.767860 4.507308 3.513176 5.174882 4.675911 3.810968 5.901596 5.247393 5.125984 5.322606 4.669895 1.106778 4.919497 5.765811 7.021203 6.210518 3.692159 5.743818 6.593390 6.085847 5.954831 4.543387 5.146955 1.816835 1.805774 0.000000 6.183952 6.397222 4.944390 0.991094 7.737607 7.659224 3.887348 4.529425 2.685084 4.921062 5.636392 5.054852 2.900536 4.177526 4.536770 2.019740 6.523942 6.239028 6.522451 5.616771 6.949094 7.256576 5.699026 8.154644 2.580181 4.039284 2.435898 2.872104 7.438755 5.906684 6.255748 5.968316 7.189145 7.918161 6.589059 0.000000 4.022450 6.383741 7.998316 7.717981 4.817653 0.991115 4.662840 3.960607 5.753727 4.737357 2.707937 5.874531 6.721201 6.788355 4.958955 6.255505 2.867885 2.014295 4.162711 5.065397 5.099911 6.473587 8.939725 6.223966 7.626853 5.935890 6.083907 6.011515 2.489542 2.871808 2.392893 6.087088 5.920720 4.829949 5.607835 8.138678 0.000000 4.438564 2.136088 2.605870 6.901260 10.233141 6.924189 4.879418 6.208128 4.955733 3.863463 6.662791 2.692204 4.111857 2.897157 7.299534 6.338249 8.035241 5.971320 8.899883 8.582377 4.983139 1.105136 3.196979 11.258181 4.671017 7.285832 7.112601 6.488572 8.570275 6.050911 4.954622 9.429965 4.361879 5.647215 5.730810 6.999389 7.081644 0.000000 4.315641 2.073157 3.987825 8.235360 10.461217 7.238576 5.579640 6.718822 6.040227 4.270353 7.111222 3.323356 5.412677 4.093861 7.722459 7.524587 8.374763 6.482227 9.194704 8.909019 4.414928 1.100842 4.049110 11.456968 6.143393 7.726876 8.128296 7.769834 8.875835 6.838156 5.381590 9.717703 3.599511 4.849893 5.301697 8.233652 7.150774 1.811570 0.000000 3.331992 2.132672 3.947059 7.268832 9.120075 5.530418 4.431087 5.459159 4.974054 3.283653 5.626165 2.716760 4.622409 3.588074 6.646158 6.364088 6.903878 4.805286 7.874512 7.769837 4.000136 1.105466 4.586442 10.233996 5.441340 6.856216 6.947208 6.440691 7.315412 5.110682 3.714140 8.688595 3.601088 4.403476 4.950362 7.439890 5.547673 1.814096 1.808214 0.000000 4.925462 2.359048 2.141319 6.649170 10.596911 8.553290 5.110469 6.498926 5.046840 4.153710 7.463006 2.832753 4.019167 2.731583 7.112460 6.438797 8.766610 7.353139 9.220640 8.478455 4.853378 3.057238 1.104091 11.306915 4.472552 6.672380 7.087064 7.027155 9.569467 7.556545 6.433069 9.057450 4.021983 5.785930 5.130663 6.329945 8.601472 2.917615 3.283106 4.081009 0.000000 5.723630 3.708070 2.130509 5.671004 10.652727 9.169258 5.164486 6.556962 4.698978 4.651708 7.712892 3.504239 3.549711 2.766033 6.959426 5.829923 8.980313 7.818177 9.266545 8.350533 5.767113 4.549265 1.106866 11.225578 3.663749 6.330230 6.497752 6.542585 9.880446 7.878661 7.070621 8.808999 5.149563 6.819503 5.750827 5.195922 9.329137 4.212572 4.993317 5.448974 1.811598 0.000000 6.417989 3.867161 2.064877 6.720619 11.815620 9.610827 6.124441 7.603960 5.658668 5.430678 8.567339 4.054129 4.348286 3.334596 8.251820 6.840209 9.921397 8.359776 10.414799 9.659274 6.559059 4.121042 1.100612 12.537367 4.364714 7.775086 7.661180 7.334878 10.711086 8.343779 7.501297 10.239480 5.790045 7.512529 6.813422 6.444306 9.808455 3.491601 4.392441 5.118738 1.813266 1.806094 0.000000 8.057797 10.762396 11.855847 9.081041 2.048135 6.918281 7.620275 6.131235 8.414345 8.454106 5.725572 9.847956 9.802267 10.448249 5.364858 8.022606 4.429262 6.957989 3.328773 3.960201 8.465076 11.619410 12.521812 1.099883 10.492698 6.054963 7.007393 8.200601 4.494996 7.449236 7.751332 3.687837 9.548897 8.343837 7.975368 9.171007 6.715590 12.192577 12.358417 11.092853 12.346588 12.304668 13.589619 0.000000 6.916856 9.542596 10.740413 8.372825 2.133929 6.761326 6.625522 5.216048 7.509889 7.334679 5.147200 8.693258 8.826992 9.352836 4.234870 7.333000 4.099111 6.541284 2.781049 2.878274 7.109919 10.541140 11.247693 1.107785 9.579389 4.759241 6.325580 7.725833 4.535608 7.168994 7.135958 2.383969 8.166710 7.042692 6.486189 8.303298 6.458192 11.160831 11.222943 10.135279 11.014577 10.973849 12.337244 1.804593 0.000000 7.477319 9.972888 10.721447 7.567448 2.133547 6.857473 6.601234 5.197143 7.194876 7.601365 5.131148 8.923928 8.566547 9.340999 4.219291 6.657969 4.085060 6.527771 2.771496 2.869944 7.938404 10.927201 11.375301 1.107698 9.160927 4.748758 5.583021 6.948881 4.516106 6.893515 7.284754 2.390768 8.962214 8.051691 7.337809 7.592395 6.811856 11.394133 11.735900 10.519176 11.314004 11.057654 12.432999 1.804654 1.809425 0.000000 0.3737962 0.1377903 0.1211778 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= 272 272 272 273 273 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 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= 17766 NPrTT= 90670 LenC2= 15175 LenP2D= 47079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.55760604122 -1148.64588600020 -0.088279958979 -1148.86389916663 -0.218013166438 -1148.88734348761 -0.023444320976 -1148.90115241058 -0.013808922965 -1148.90443853060 -0.003286120023 -1148.90456336438 -0.000124833783 -1148.90458997978 -0.000026615402 -1148.90457818149 0.000011798299 -1148.90458290644 -0.000004724951 -1148.90458111606 0.000001790373 -1148.90458353479 -0.000002418729 -1148.90458358461 -0.000000049819 -1148.90458358574 -0.000000001124 -1148.90458358595 -0.000000000218 -1148.90458358597 -0.000000000012 -1148.90458358603 -0.000000000065 -1148.90458359 17 1.144803324492e+03 -6.996970027444e+03 2.548176089224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. -5.30632258e-01 9.80302432e-01 2.02954362e+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 40 41 42 43 44 45 46 8 8 8 8 8 8 6 6 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 1 0.006180305 0.008467287 0.001287405 -0.007931580 0.002948106 0.007007456 -0.009068271 0.002989878 -0.008806265 -0.008244597 -0.022860988 -0.009023242 0.010854772 0.003713281 -0.004376414 0.010646587 0.009517442 -0.020155314 -0.008856388 0.000519435 0.000075538 -0.000464771 0.001325439 0.003668133 0.006345817 -0.001379132 -0.001401705 0.006014319 -0.018921150 -0.006112950 -0.007240739 -0.002518516 -0.000947194 0.008066874 -0.008694359 0.002819011 -0.001257102 -0.003924097 -0.001576649 0.012180268 -0.007662892 -0.006876904 -0.003201595 -0.002466284 0.002945134 0.009315426 0.002146999 -0.006489037 0.000072293 0.000294177 0.000991223 -0.008259111 -0.004758358 -0.004211200 -0.000871718 0.004745357 -0.011229985 0.004272880 -0.001049395 0.004399049 0.010889181 0.006476148 0.006960848 -0.006931442 0.003190645 0.008114835 -0.010620104 -0.001898480 -0.003509614 0.006951797 0.005828328 -0.010625373 -0.001015466 0.000479166 0.000065590 -0.002399223 -0.001316312 0.002226305 0.001528058 0.006599978 -0.001887616 0.002758730 0.002840010 0.004578171 0.001380662 0.000212205 -0.000302526 -0.003661696 0.000546589 0.004594611 -0.002300920 -0.006089549 0.003155650 0.004049352 -0.001720648 0.005512684 -0.004697707 0.007604529 -0.000489186 -0.002341887 0.007576976 0.002766354 -0.001834750 0.003086855 0.003005325 -0.002412960 -0.001895058 0.007833496 0.002042656 0.006517005 0.004746687 -0.004246353 -0.001851812 -0.005287177 -0.006180976 0.005864232 -0.005534127 0.003209067 0.005024710 -0.007455290 -0.001265253 0.002368730 0.003752293 -0.001299668 -0.003651198 0.008348219 -0.006709009 0.000050252 0.006657634 0.004728206 -0.002179076 0.006506492 0.000207901 0.001764654 0.009355219 0.001618137 -0.007861109 0.004924406 0.022860988 0.006161052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.92446357720 -1148.92449939002 -0.000035812826 -1148.92449757002 0.000001820004 -1148.92450029094 -0.000002720922 -1148.92450029809 -0.000000007152 -1148.92450033327 -0.000000035175 -1148.92450033439 -0.000000001124 -1148.92450033449 -0.000000000098 -1148.92450033449 -0.000000000006 -1148.92450033 9 1.143476819715e+03 -6.932955777915e+03 2.517012720165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791557 -18.787353 -18.783148 -18.781347 -18.760200 -18.754418 -9.965955 -9.964516 -9.963470 -9.962390 -9.951291 -9.945248 -9.944777 -9.941459 -9.939010 -9.938678 -9.920740 -9.919828 -9.914264 -9.912831 -9.908894 -9.906379 -9.902715 -9.896533 -0.971540 -0.967085 -0.955005 -0.943267 -0.926803 -0.921596 -0.791450 -0.771883 -0.711636 -0.696606 -0.690271 -0.677063 -0.648710 -0.638317 -0.628491 -0.615903 -0.609311 -0.599105 -0.552868 -0.539398 -0.529689 -0.516632 -0.480002 -0.473096 -0.466994 -0.455783 -0.447802 -0.440290 -0.423820 -0.423365 -0.421326 -0.417827 -0.412748 -0.404167 -0.398290 -0.391432 -0.388913 -0.388417 -0.384086 -0.381363 -0.379402 -0.376842 -0.370492 -0.360032 -0.353784 -0.332376 -0.330842 -0.324269 -0.316905 -0.305916 -0.300146 -0.285314 -0.281132 -0.278781 -0.274103 -0.267662 -0.252210 -0.240564 -0.227593 -0.223331 -0.219633 -0.212386 -0.204234 -0.200270 -0.188530 -0.044380 -0.043025 -0.034708 -0.026030 0.018830 0.042169 0.044262 0.048763 0.053679 0.057801 0.076560 0.088082 0.093941 0.096542 0.107615 0.111753 0.114152 0.117343 0.126155 0.128882 0.132217 0.138231 0.148560 0.152013 0.154907 0.160771 0.166123 0.167122 0.168599 0.172112 0.174318 0.176798 0.177819 0.185006 0.188201 0.189399 0.192945 0.200041 0.204686 0.209036 0.211204 0.217025 0.225733 0.231079 0.236395 0.240341 0.255639 0.261623 0.265511 0.272938 0.275944 0.280903 0.283273 0.288136 0.289946 0.294469 0.299948 0.310577 0.311838 0.314852 0.318522 0.323712 0.329882 0.336182 0.338699 0.343935 0.358097 0.366889 0.377525 0.382337 0.385341 0.395066 0.405407 0.407293 0.412667 0.416333 0.422267 0.425747 0.435711 0.442407 0.454765 0.460381 0.464178 0.469417 0.478629 0.479983 0.493571 0.503894 0.517779 0.521898 0.528530 0.535660 0.546392 0.583387 0.585954 0.593496 0.604974 0.615442 0.620115 0.628229 0.639164 0.658913 0.665592 0.675914 0.680871 0.716626 0.728729 0.741466 0.752850 0.757975 0.771416 0.785189 0.800245 0.815722 0.826213 0.838381 0.845232 0.861359 0.867035 0.872647 0.876235 0.887372 0.895721 0.902743 0.922746 0.928284 0.932649 0.947309 0.962674 0.972975 0.984927 0.994292 1.004288 1.018457 1.031329 1.043784 1.049625 1.056331 1.061973 1.064353 1.084970 1.093638 1.103846 1.111116 1.112197 1.130885 1.133852 1.144855 1.147374 1.157613 1.160761 1.175065 1.182753 1.194195 1.214801 1.222972 1.224586 1.246069 1.252561 1.276625 1.297736 1.311337 1.357594 1.387788 1.485123 1.638024 1.667678 1.734589 1.747060 1.799598 1.825064 22.267892 22.441523 22.512049 22.519107 22.530618 22.533170 22.567237 22.581837 22.590217 22.605051 22.616224 22.639476 22.694705 22.710977 22.722940 22.726686 22.804034 22.822237 41.481264 41.492345 41.549293 41.559361 41.563913 41.594335 29.116449 29.117585 29.117414 29.116976 29.118925 29.118891 15.954596 15.955042 15.956689 15.954292 15.958328 15.958280 15.958413 15.958491 15.958066 15.958355 15.953932 15.952934 15.953832 15.953638 15.954301 15.954415 15.952807 15.952986 2.402830 2.538726 2.530724 2.648416 2.537544 2.538389 1.566342 1.586337 1.677648 1.722579 1.654973 1.705163 1.620018 1.631903 1.609939 1.646486 1.659034 1.735019 1.653815 1.566847 1.645756 1.640390 1.367691 1.648167 1.365676 1.741456 1.429748 1.687334 1.548210 1.557234 1.443385 1.351484 1.159127 1.202629 1.266037 1.277155 1.265210 1.293052 1.217898 1.307587 1.281449 1.215278 1.372372 1.472570 1.369867 1.354711 1.207455 1.514056 1.638461 1.914485 1.796368 1.890863 2.090308 2.041231 1.824405 1.836711 2.097964 2.054202 1.607631 2.092502 2.219560 1.885773 1.800704 1.886076 1.719812 1.624964 1.573940 1.518861 1.673935 2.013346 1.718479 1.799981 1.633898 1.812619 1.924626 1.802404 1.180865 1.585179 1.495455 1.380949 1.422994 1.360997 1.562649 1.470527 1.314329 1.485836 1.804823 1.129629 1.160874 1.252099 1.525001 1.330396 1.206540 1.515003 1.433117 1.397867 1.135612 1.797463 1.393805 1.665669 1.741188 1.545085 1.491086 1.474133 1.749579 1.938690 1.477800 1.333179 1.178592 1.612978 1.854404 1.591807 1.408500 1.492906 1.488159 1.551591 1.492940 1.765729 1.790238 1.834959 1.846085 1.672186 1.872306 1.918476 1.881944 1.929778 1.976162 1.787571 1.522725 1.879739 1.745156 1.497124 1.815783 2.340662 1.640284 1.859915 1.967361 2.010292 2.418897 2.094522 1.939285 2.190283 2.205293 2.223167 2.253243 2.020800 1.786814 1.874994 1.776293 1.912736 1.924117 1.800177 1.632663 1.812670 1.925051 2.117279 2.003886 1.859710 2.375357 2.072286 2.635839 2.902676 2.637564 2.216915 2.762309 3.008738 2.380550 2.471232 2.084112 2.470652 2.439925 2.591885 2.478415 2.469165 2.563651 2.421757 2.729047 2.549144 2.578235 2.631816 2.732875 2.887552 2.960392 2.925763 2.898180 2.864639 2.726475 2.839310 2.994298 2.616102 2.857655 2.857513 2.840139 2.789347 2.720383 2.820065 2.737966 2.803639 2.919727 2.710017 2.687710 2.656218 2.792371 2.716146 2.680576 2.670633 2.840234 2.668978 2.728506 2.665965 2.838780 2.870303 2.724209 2.807528 2.793518 2.842627 2.801259 2.757543 2.783348 2.797439 2.992845 2.866660 2.891317 2.920308 2.811629 2.967894 3.088797 2.840008 2.964759 3.028490 4.758056 4.690287 5.382204 5.428315 5.377787 5.519816 57.409549 57.405959 57.390847 57.391831 57.392537 57.392693 57.411012 57.402704 57.407117 57.403910 57.398887 57.407331 57.396450 57.400396 57.397260 57.399001 57.383380 57.392090 105.851628 105.850894 105.842296 105.841097 105.840958 105.838624 1.143476819715D+03 PT19351S 2018-04-25T17:32:40.000+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 C C 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 H -0.241437 -0.309734 -0.279366 -0.426513 -0.259898 -0.431704 -0.032760 0.208749 0.285820 0.104493 0.233085 -0.003285 -0.602271 0.281982 -0.370529 -0.449826 -0.554676 -0.443800 0.340876 -0.405358 -0.507690 -0.537786 -0.542607 -0.540119 0.302235 0.247311 0.224422 0.233325 0.296959 0.232556 0.221081 0.245807 0.217452 0.226377 0.246038 0.337698 0.339433 0.259428 0.231947 0.220763 0.263275 0.223373 0.227514 0.244043 0.220877 0.222439 0.00000 -18.75442 -9.96596 -9.96452 -9.96347 -9.96239 -9.95129 -9.94525 -9.94478 -9.94146 -9.93901 -9.93868 -9.92074 -9.91983 -9.91426 -9.91283 -9.90889 -9.90638 -9.90272 -9.89653 -0.97154 -0.96709 -0.95501 -0.94327 -0.92680 -0.92160 -0.79145 -0.77188 -0.71164 -0.69661 -0.69027 -0.67706 -0.64871 -0.63832 -0.62849 -0.61590 -0.60931 -0.59910 -0.55287 -0.53940 -0.52969 -0.51663 -0.48000 -0.47310 -0.46699 -0.45578 -0.44780 -0.44029 -0.42382 -0.42337 -0.42133 -0.41783 -0.41275 -0.40417 -0.39829 -0.39143 -0.38891 -0.38842 -0.38409 -0.38136 -0.37940 -0.37684 -0.37049 -0.36003 -0.35378 -0.33238 -0.33084 -0.32427 -0.31691 -0.30592 -0.30015 -0.28531 -0.28113 -0.27878 -0.27410 -0.26766 -0.25221 -0.24056 -0.22759 -0.22333 -0.21963 -0.21239 -0.20423 -0.20027 -0.18853 -0.04438 -0.04303 -0.03471 -0.02603 0.01883 0.04217 0.04426 0.04876 0.05368 0.05780 0.07656 0.08808 0.09394 0.09654 0.10762 0.11175 0.11415 0.11734 0.12615 0.12888 0.13222 0.13823 0.14856 0.15201 0.15491 0.16077 0.16612 0.16712 0.16860 0.17211 0.17432 0.17680 0.17782 0.18501 0.18820 0.18940 0.19295 0.20004 0.20469 0.20904 0.21120 0.21703 0.22573 0.23108 0.23640 0.24034 0.25564 0.26162 0.26551 0.27294 0.27594 0.28090 0.28327 0.28814 0.28995 0.29447 0.29995 0.31058 0.31184 0.31485 0.31852 0.32371 0.32988 0.33618 0.33870 0.34393 0.35810 0.36689 0.37753 0.38234 0.38534 0.39507 0.40541 0.40729 0.41267 0.41633 0.42227 0.42575 0.43571 0.44241 0.45476 0.46038 0.46418 0.46942 0.47863 0.47998 0.49357 0.50389 0.51778 0.52190 0.52853 0.53566 0.54639 0.58339 0.58595 0.59350 0.60497 0.61544 0.62011 0.62823 0.63916 0.65891 0.66559 0.67591 0.68087 0.71663 0.72873 0.74147 0.75285 0.75797 0.77142 0.78519 0.80024 0.81572 0.82621 0.83838 0.84523 0.86136 0.86703 0.87265 0.87624 0.88737 0.89572 0.90274 0.92275 0.92828 0.93265 0.94731 0.96267 0.97297 0.98493 0.99429 1.00429 1.01846 1.03133 1.04378 1.04962 1.05633 1.06197 1.06435 1.08497 1.09364 1.10385 1.11112 1.11220 1.13088 1.13385 1.14485 1.14737 1.15761 1.16076 1.17506 1.18275 1.19420 1.21480 1.22297 1.22459 1.24607 1.25256 1.27663 1.29774 1.31134 1.35759 1.38779 1.48512 1.63802 1.66768 1.73459 1.74706 1.79960 1.82506 22.26789 22.44152 22.51205 22.51911 22.53062 22.53317 22.56724 22.58184 22.59022 22.60505 22.61622 22.63948 22.69470 22.71098 22.72294 22.72669 22.80403 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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|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 1.13231 0.85941 0.93808 0.92031 1.30882 1.04147 1.08071 0.44362 0.25516 0.31348 1.13232 0.85943 0.93730 0.92538 1.18158 1.15075 1.09470 0.33838 0.33384 0.35525 1.13233 0.85941 0.94106 0.91467 0.99358 1.34029 1.09158 0.21543 0.47298 0.33532 1.13237 0.85947 0.94896 0.90464 1.29711 1.07362 1.06137 0.50491 0.37110 0.28046 1.13234 0.85935 0.94572 0.90216 0.99906 1.27252 1.15660 0.20574 0.45160 0.34067 1.13237 0.85948 0.94848 0.90416 1.26778 1.02044 1.14578 0.48573 0.25741 0.41884 1.17430 0.81373 0.73884 0.53843 0.89941 0.89973 0.81406 -0.09638 0.01555 0.22379 1.17429 0.81383 0.74097 0.49353 0.88681 0.83766 0.88774 -0.11374 0.13886 -0.07446 1.17440 0.81379 0.75034 0.45553 0.91126 0.89523 0.77568 -0.14264 -0.07683 0.18960 1.17442 0.81372 0.76011 0.40250 0.91736 0.78537 0.83312 0.00897 -0.03128 0.22504 1.17442 0.81375 0.75405 0.44955 0.91123 0.79509 0.86969 -0.12020 0.16474 -0.02926 1.17435 0.81383 0.75468 0.37314 0.86708 0.83150 0.85869 0.03376 0.03760 0.21640 1.17432 0.81395 0.74338 0.58932 0.91020 0.93190 0.79504 0.12558 0.23754 0.24658 1.17442 0.81383 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0.50832 0.23199 0.51430 0.25835 0.51305 0.26972 0.48967 0.17390 0.48846 0.17048 0.51018 0.23906 0.51421 0.25895 0.51223 0.25438 0.50895 0.23618 0.51293 0.26850 0.51398 0.25587 0.51301 0.24120 0.51193 0.26969 0.51171 0.26769 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 C C 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 H -0.293370 -0.308929 -0.296627 -0.434021 -0.265758 -0.440460 -0.021441 0.214505 0.253657 0.110672 0.216951 0.038971 -0.567797 0.273874 -0.388690 -0.453163 -0.533872 -0.452787 0.335465 -0.388396 -0.522041 -0.525231 -0.527212 -0.537046 0.299729 0.242793 0.233369 0.241122 0.293620 0.235029 0.244989 0.240995 0.259690 0.227346 0.217237 0.336433 0.341056 0.250758 0.226843 0.233384 0.254870 0.218566 0.230146 0.245790 0.218379 0.220597 0.00000 -2.98450954e-01 5.67001686e-01 2.22469708e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7586 1.4412 5.6546 5.8845 -120.7469 -144.1170 -142.2590 -9.0272 9.2501 -5.6647 14.9607 -8.4094 -6.5514 -9.0272 9.2501 -5.6647 29.1047 116.3343 64.1798 -2.6653 15.9289 96.6349 -5.5925 -7.1425 45.0133 20.8331 -7065.4130 -2613.7893 -1397.7044 -377.2497 329.7859 -212.3720 -138.1792 164.7735 130.9227 -1760.5624 -1525.3949 -615.7763 -83.7803 -11.3258 -104.3633 0 -1148.9245003 6.578E-9 6.202E-6 11.1229339,-6.2521584,-4.8707755,-6.7115385,6.8772229,-4.211597 C01 [X(C18H22O6)] -0.298451 0.5670017 2.2246971 @ 0.000012946 0.000002731 0.000008084 0.000019990 0.000003057 -0.000016095 -0.000015150 0.000007367 -0.000000788 0.000003382 -0.000014069 0.000007160 -0.000001099 -0.000000600 -0.000002106 -0.000001022 -0.000007365 0.000003929 0.000008400 -0.000004926 0.000006694 -0.000009724 -0.000003922 -0.000004917 0.000017566 0.000003848 0.000013161 -0.000016549 0.000000263 -0.000003747 0.000007955 0.000009926 0.000004689 -0.000017797 0.000011725 0.000005479 -0.000012507 0.000006945 -0.000002676 0.000018006 -0.000014970 -0.000006259 0.000003600 -0.000003272 -0.000003220 0.000003098 0.000013646 -0.000000342 -0.000005906 -0.000002935 0.000001698 -0.000002618 0.000002586 -0.000006722 0.000001461 0.000000236 0.000002839 -0.000000763 -0.000001268 0.000000616 0.000000851 -0.000002591 0.000001963 -0.000009802 -0.000006569 0.000009513 0.000009115 -0.000004424 -0.000001810 0.000001439 -0.000003112 0.000001764 -0.000000292 -0.000001253 0.000003026 0.000000304 -0.000000226 0.000000927 -0.000001594 -0.000001928 -0.000005943 -0.000010458 -0.000004809 -0.000001382 0.000000602 -0.000002463 -0.000000760 -0.000000348 -0.000005365 0.000000908 0.000007654 0.000001780 -0.000003923 -0.000001953 -0.000001877 -0.000000253 -0.000002265 0.000001515 -0.000002540 -0.000002099 0.000001589 -0.000002338 0.000002859 0.000003053 -0.000003169 -0.000007920 0.000004275 0.000001150 -0.000000192 0.000001349 -0.000002872 0.000002383 0.000002686 -0.000001395 0.000001742 0.000000973 -0.000000153 0.000001564 0.000001779 -0.000000592 -0.000000583 0.000004469 0.000000803 -0.000001299 0.000001935 -0.000000314 -0.000001452 0.000004457 0.000001823 -0.000000514 -0.000001956 -0.000001033 -0.000000903 -0.000001281 -0.000001202 -0.000000108 -0.000001007 0.000000326 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,20,15,17,13,18,16,11,9,19,8,14,7,12,10,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s10;s9;s3s12s13;s8;s4s9;s11;s6s11;s5s17;s15s19;s1;s2;s3;s5;s13;s15;s16;s16;s17;s18;s18;s20;s21;s21;s21;s4;s6;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000281677 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,15,17,13,18,16,11,9,19,8,14,7,12,10,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s10;s9;s3s12s13;s8;s4s9;s11;s6s11;s5s17;s15s19;s1;s2;s3;s5;s13;s15;s16;s16;s17;s18;s18;s20;s21;s21;s21;s4;s6;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18288.inp" -scrdir="/scratch/" chk=000281677-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 000281677 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 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 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 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| 0.000199 0.000038 0.102299 0.025439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.5416573712 284 664 284 89 89 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 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,20,15,17,13,18,16,11,9,19,8,14,7,12,10,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s10;s9;s3s12s13;s8;s4s9;s11;s6s11;s5s17;s15s19;s1;s2;s3;s5;s13;s15;s16;s16;s17;s18;s18;s20;s21;s21;s21;s4;s6;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843235 0.000000 4.932372 2.897527 0.000000 6.185574 6.503761 5.043002 0.000000 6.209207 8.914725 10.015926 7.562493 0.000000 4.269976 6.433621 7.710716 7.142924 4.962477 0.000000 2.425583 3.766112 4.266289 3.796646 5.750431 4.437138 0.000000 2.826083 4.981836 5.770414 4.393674 4.245945 3.815817 1.504548 0.000000 3.722330 4.259277 3.727382 2.504176 6.611587 5.338212 1.427120 2.565361 0.000000 1.410071 2.452263 3.757345 4.928486 6.578856 4.701297 1.424611 2.530945 2.449450 0.000000 3.247861 5.660719 6.658839 5.307423 3.692884 2.504623 2.567994 1.428892 3.569798 3.336153 0.000000 2.461235 1.417525 2.474312 5.120311 7.982872 5.779900 2.480220 3.846754 2.842380 1.420460 4.665371 0.000000 4.223380 3.752137 2.420681 2.847041 7.999574 6.310666 2.463560 3.855345 1.414801 2.816883 4.827968 2.448524 0.000000 3.747643 2.472714 1.412438 4.239599 8.604085 6.516981 2.855415 4.358909 2.455591 2.451150 5.282010 1.420755 1.408285 0.000000 3.708639 5.845607 6.564082 4.614824 3.755284 4.928695 2.520844 1.414522 3.319420 3.489329 2.442660 4.738426 4.596457 5.178978 0.000000 4.995091 5.785428 4.947934 1.471624 6.349195 5.702797 2.575021 3.019115 1.528169 3.864728 3.844877 4.369115 2.531365 3.838628 3.467867 0.000000 4.334398 6.946344 8.034736 6.210112 2.381459 2.831476 3.849157 2.455298 4.798122 4.626501 1.408578 6.002678 6.128548 6.643935 2.803023 4.801902 0.000000 3.330998 5.388510 6.413660 5.760926 4.912831 1.468762 3.011474 2.570412 3.870341 3.437439 1.527334 4.535730 4.871410 5.163628 3.853431 4.318109 2.535585 0.000000 4.958268 7.584419 8.613455 6.363849 1.404451 4.235404 4.349264 2.845270 5.237544 5.211968 2.456154 6.604774 6.613653 7.201548 2.432983 5.095184 1.415709 3.847174 0.000000 4.702857 7.108009 7.968262 5.647173 2.497395 5.121971 3.837872 2.475274 4.633900 4.753235 2.847442 6.072371 5.963552 6.575700 1.413535 4.526700 2.452818 4.374539 1.415179 0.000000 1.480001 3.014356 5.456700 7.131092 6.813886 5.525283 3.538211 3.863178 4.766445 2.454420 4.435910 3.101229 5.116396 4.441302 4.332427 6.069399 5.305376 4.724704 5.656895 5.227375 0.000000 3.665060 1.484479 3.234014 7.202023 9.685349 6.457657 4.616939 5.816142 5.006901 3.396237 6.224340 2.419904 4.403969 3.153667 6.882300 6.468763 7.540520 5.586086 8.386033 8.103171 4.073821 0.000000 5.435680 3.057705 1.481231 6.012929 10.768398 8.776194 5.125926 6.583018 4.753898 4.426313 7.595874 3.094590 3.536175 2.448143 7.188585 6.010202 8.926143 7.493891 9.370923 8.591450 5.569127 3.633216 0.000000 7.149959 9.794086 10.827723 8.109042 1.464002 6.402116 6.621148 5.152722 7.406257 7.474439 4.905779 8.851455 8.781125 9.425187 4.299342 7.056184 3.721731 6.247251 2.451656 2.887476 7.555643 10.704227 11.466605 0.000000 5.315987 4.630835 2.625045 2.481933 8.741668 7.131493 3.454504 4.739832 2.178169 3.910380 5.684025 3.434510 1.093716 2.163132 5.384478 2.721946 6.937224 5.705209 7.385206 6.709228 6.189937 5.158096 3.745729 9.476826 0.000000 4.000122 5.732883 6.240107 4.345227 4.656991 5.909164 2.703937 2.167281 3.257702 3.578118 3.434648 4.623028 4.356966 4.929642 1.096778 3.468680 3.899762 4.733890 3.425388 2.169757 4.392345 6.917441 6.704671 4.958772 5.080311 0.000000 5.059989 6.298927 5.813301 2.134168 5.433167 5.606304 2.727304 2.624249 2.181580 4.130727 3.473603 4.902397 3.408363 4.603293 2.707800 1.106588 4.178185 4.301284 4.233499 3.590609 6.051760 7.104607 6.757465 6.033810 3.721776 2.773787 0.000000 5.388660 6.219772 5.358108 2.038114 6.468521 5.318692 3.094070 3.419691 2.175976 4.337133 3.854992 4.840677 3.052749 4.318155 4.097758 1.104900 4.783925 4.038547 5.291653 5.003477 6.623101 6.679942 6.582996 7.315912 3.146341 4.328873 1.783521 0.000000 5.016491 7.630043 8.794011 7.035030 2.567245 2.449175 4.736686 3.448253 5.655999 5.420953 2.172656 6.763144 6.948629 7.434684 3.896845 5.619677 1.093982 2.732018 2.170623 3.437924 6.021503 8.066139 9.748736 4.027759 7.738030 4.993612 5.060353 5.428645 0.000000 4.122521 5.779019 6.323157 5.283504 5.434443 2.041073 3.259613 3.031389 3.714285 3.896239 2.179571 4.806219 4.662260 5.149136 4.311364 3.915312 3.130695 1.104816 4.395691 4.884395 5.575366 5.862249 7.547387 6.752372 5.334121 5.129539 4.049794 3.383414 3.265567 0.000000 2.534353 4.372884 5.632060 5.859773 5.711901 2.126332 2.704587 2.741990 3.662624 2.691413 2.167605 3.662151 4.424815 4.441275 4.109916 4.478609 3.362750 1.106687 4.558144 4.866960 3.974084 4.506957 6.654792 6.983253 5.343412 4.829645 4.634311 4.327899 3.672995 1.790484 0.000000 5.542546 7.852179 8.652001 6.124792 2.797195 6.186043 4.694970 3.456579 5.385257 5.580109 3.941180 6.837894 6.662165 7.293682 2.174192 5.187418 3.454520 5.468335 2.196340 1.093958 5.863012 8.946507 9.162029 2.594088 7.348257 2.488562 4.179167 5.762455 4.354337 5.959920 5.936427 0.000000 2.133690 2.321791 4.955030 7.416265 7.890184 6.291802 4.035132 4.672929 5.066658 2.742530 5.322364 2.846674 5.111314 4.176630 5.195336 6.490112 6.304639 5.446805 6.698553 6.204861 1.103097 3.429642 4.865999 8.622299 6.135981 5.116762 6.623489 7.063070 7.015039 6.200476 4.563312 6.816700 0.000000 2.063299 3.823851 6.437296 8.049834 6.754338 5.428072 4.341567 4.400764 5.661491 3.337194 4.685404 4.057569 6.103129 5.439684 4.856548 6.896941 5.361222 4.906490 5.745103 5.518358 1.100722 4.644692 6.563368 7.526071 7.189305 5.073951 6.805195 7.368340 5.935503 5.874044 4.207502 6.152300 1.812210 0.000000 2.129143 3.670465 5.748255 6.887956 6.464630 6.013729 3.539303 3.705017 4.719849 2.767859 4.507308 3.513176 5.174882 4.675911 3.810967 5.901596 5.247393 5.125984 5.322606 4.669895 1.106778 4.919497 5.765812 7.021202 6.210517 3.692158 5.743817 6.593389 6.085847 5.954831 4.543386 5.146955 1.816836 1.805774 0.000000 6.183951 6.397222 4.944390 0.991094 7.737607 7.659224 3.887348 4.529425 2.685083 4.921062 5.636391 5.054852 2.900536 4.177525 4.536770 2.019740 6.523941 6.239028 6.522451 5.616771 6.949094 7.256576 5.699026 8.154643 2.580181 4.039284 2.435898 2.872103 7.438755 5.906683 6.255746 5.968316 7.189145 7.918161 6.589059 0.000000 4.022449 6.383740 7.998316 7.717981 4.817653 0.991115 4.662839 3.960607 5.753727 4.737357 2.707937 5.874531 6.721201 6.788355 4.958955 6.255505 2.867886 2.014294 4.162711 5.065397 5.099911 6.473586 8.939725 6.223966 7.626852 5.935890 6.083907 6.011515 2.489541 2.871808 2.392894 6.087088 5.920721 4.829948 5.607835 8.138677 0.000000 4.438564 2.136088 2.605870 6.901260 10.233142 6.924189 4.879418 6.208128 4.955733 3.863462 6.662791 2.692204 4.111857 2.897157 7.299534 6.338249 8.035241 5.971320 8.899884 8.582377 4.983140 1.105136 3.196979 11.258180 4.671017 7.285832 7.112601 6.488572 8.570276 6.050911 4.954622 9.429965 4.361879 5.647215 5.730810 6.999388 7.081644 0.000000 4.315642 2.073158 3.987825 8.235360 10.461217 7.238576 5.579640 6.718822 6.040227 4.270353 7.111223 3.323356 5.412677 4.093861 7.722460 7.524588 8.374764 6.482227 9.194705 8.909019 4.414929 1.100842 4.049110 11.456968 6.143393 7.726877 8.128296 7.769834 8.875836 6.838156 5.381590 9.717704 3.599511 4.849894 5.301698 8.233652 7.150774 1.811569 0.000000 3.331992 2.132672 3.947059 7.268832 9.120075 5.530417 4.431086 5.459159 4.974054 3.283653 5.626165 2.716760 4.622409 3.588074 6.646158 6.364088 6.903878 4.805286 7.874512 7.769837 4.000137 1.105466 4.586442 10.233995 5.441339 6.856216 6.947208 6.440691 7.315412 5.110682 3.714139 8.688595 3.601088 4.403476 4.950362 7.439890 5.547672 1.814096 1.808215 0.000000 4.925462 2.359048 2.141319 6.649171 10.596911 8.553291 5.110469 6.498926 5.046839 4.153710 7.463007 2.832753 4.019167 2.731584 7.112460 6.438797 8.766610 7.353140 9.220641 8.478456 4.853378 3.057239 1.104091 11.306914 4.472552 6.672380 7.087064 7.027155 9.569468 7.556545 6.433069 9.057450 4.021983 5.785930 5.130663 6.329945 8.601472 2.917615 3.283106 4.081010 0.000000 5.723630 3.708070 2.130508 5.671004 10.652727 9.169257 5.164485 6.556962 4.698977 4.651707 7.712891 3.504238 3.549710 2.766033 6.959425 5.829923 8.980313 7.818177 9.266545 8.350533 5.767113 4.549265 1.106866 11.225578 3.663749 6.330229 6.497752 6.542584 9.880446 7.878661 7.070619 8.808999 5.149563 6.819503 5.750827 5.195922 9.329136 4.212571 4.993316 5.448974 1.811598 0.000000 6.417989 3.867161 2.064877 6.720619 11.815620 9.610827 6.124441 7.603960 5.658668 5.430677 8.567339 4.054128 4.348285 3.334596 8.251819 6.840208 9.921397 8.359776 10.414799 9.659275 6.559059 4.121042 1.100611 12.537367 4.364714 7.775086 7.661180 7.334878 10.711087 8.343779 7.501296 10.239480 5.790045 7.512529 6.813422 6.444306 9.808455 3.491601 4.392440 5.118738 1.813266 1.806094 0.000000 8.057796 10.762396 11.855847 9.081042 2.048134 6.918281 7.620275 6.131235 8.414345 8.454106 5.725571 9.847957 9.802267 10.448249 5.364858 8.022607 4.429262 6.957989 3.328773 3.960201 8.465075 11.619410 12.521812 1.099883 10.492697 6.054963 7.007393 8.200601 4.494996 7.449237 7.751333 3.687838 9.548898 8.343837 7.975368 9.171007 6.715590 12.192577 12.358417 11.092853 12.346588 12.304668 13.589619 0.000000 6.916855 9.542595 10.740413 8.372826 2.133929 6.761326 6.625522 5.216048 7.509890 7.334680 5.147200 8.693258 8.826992 9.352836 4.234870 7.333000 4.099110 6.541285 2.781049 2.878274 7.109919 10.541139 11.247694 1.107785 9.579389 4.759241 6.325579 7.725833 4.535608 7.168994 7.135958 2.383969 8.166711 7.042692 6.486189 8.303298 6.458192 11.160831 11.222944 10.135279 11.014577 10.973848 12.337244 1.804593 0.000000 7.477318 9.972888 10.721447 7.567448 2.133546 6.857472 6.601234 5.197143 7.194876 7.601365 5.131147 8.923928 8.566547 9.340999 4.219290 6.657969 4.085059 6.527771 2.771496 2.869943 7.938403 10.927200 11.375301 1.107697 9.160927 4.748758 5.583021 6.948881 4.516106 6.893515 7.284754 2.390769 8.962215 8.051690 7.337809 7.592395 6.811855 11.394133 11.735900 10.519176 11.314004 11.057653 12.432999 1.804654 1.809426 0.000000 C18H22O6 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 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,21,20,15,17,13,18,16,11,9,19,8,14,7,12,10,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OOOOOOC3C3C3C3C3C3C3C3C3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s10;s9;s3s12s13;s8;s4s9;s11;s6s11;s5s17;s15s19;s1;s2;s3;s5;s13;s15;s16;s16;s17;s18;s18;s20;s21;s21;s21;s4;s6;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737961 0.1377903 0.1211778 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= 17766 NPrTT= 90670 LenC2= 15175 LenP2D= 47079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1148.60549548189 -1148.68267520317 -0.077179721280 -1148.89078067501 -0.208105471842 -1148.91574265710 -0.024961982084 -1148.92228642677 -0.006543769668 -1148.92435791439 -0.002071487620 -1148.92442008501 -0.000062170627 -1148.92443560413 -0.000015519113 -1148.92443843084 -0.000002826711 -1148.92452135448 -0.000082923639 -1148.92452572719 -0.000004372712 -1148.92452511527 0.000000611923 -1148.92452587293 -0.000000757661 -1148.92452587973 -0.000000006806 -1148.92452588016 -0.000000000426 -1148.92452588020 -0.000000000046 -1148.92452588025 -0.000000000050 -1148.92452588 17 1.143476624564e+03 -6.932955292126e+03 2.517012484310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 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= 402652436 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= 740000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.19D+02 8.44D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.36D+02 1.76D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 5.72D-01 5.41D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.63D-04 2.11D-03. 97 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.38D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.27D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.05D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 660 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.907 -0.946 201.828 -7.981 -3.554 166.136 502.365 -16.001 365.897 -9.392 -11.180 305.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8239.500S 2018-04-25T18:07:11.000+02:00 -18.79155 -18.78737 -18.78314 -18.78134 -18.76020 -18.75443 -9.96596 -9.96452 -9.96346 -9.96241 -9.95129 -9.94525 -9.94478 -9.94146 -9.93901 -9.93868 -9.92075 -9.91984 -9.91425 -9.91283 -9.90889 -9.90638 -9.90272 -9.89653 -0.97154 -0.96708 -0.95500 -0.94327 -0.92680 -0.92160 -0.79145 -0.77188 -0.71164 -0.69661 -0.69027 -0.67706 -0.64871 -0.63832 -0.62849 -0.61590 -0.60931 -0.59911 -0.55287 -0.53940 -0.52969 -0.51663 -0.48000 -0.47310 -0.46700 -0.45578 -0.44780 -0.44029 -0.42382 -0.42337 -0.42133 -0.41783 -0.41275 -0.40417 -0.39829 -0.39143 -0.38891 -0.38842 -0.38409 -0.38136 -0.37940 -0.37684 -0.37049 -0.36003 -0.35378 -0.33238 -0.33084 -0.32427 -0.31691 -0.30592 -0.30015 -0.28532 -0.28113 -0.27878 -0.27410 -0.26766 -0.25221 -0.24056 -0.22759 -0.22333 -0.21964 -0.21239 -0.20423 -0.20027 -0.18853 -0.04438 -0.04303 -0.03471 -0.02603 0.01882 0.04217 0.04426 0.04876 0.05367 0.05780 0.07655 0.08808 0.09393 0.09654 0.10761 0.11175 0.11414 0.11733 0.12615 0.12888 0.13221 0.13822 0.14855 0.15201 0.15490 0.16077 0.16612 0.16712 0.16859 0.17211 0.17432 0.17680 0.17781 0.18500 0.18820 0.18939 0.19294 0.20003 0.20469 0.20904 0.21120 0.21704 0.22570 0.23107 0.23639 0.24033 0.25564 0.26161 0.26551 0.27293 0.27594 0.28091 0.28325 0.28811 0.28994 0.29445 0.29990 0.31058 0.31183 0.31485 0.31852 0.32372 0.32986 0.33615 0.33867 0.34392 0.35804 0.36688 0.37754 0.38235 0.38534 0.39506 0.40539 0.40728 0.41266 0.41630 0.42224 0.42573 0.43570 0.44241 0.45477 0.46037 0.46417 0.46943 0.47863 0.47996 0.49356 0.50393 0.51773 0.52191 0.52853 0.53564 0.54639 0.58340 0.58596 0.59351 0.60498 0.61545 0.62013 0.62823 0.63917 0.65893 0.66560 0.67591 0.68088 0.71662 0.72872 0.74148 0.75285 0.75797 0.77143 0.78518 0.80024 0.81573 0.82621 0.83839 0.84522 0.86136 0.86704 0.87264 0.87623 0.88738 0.89572 0.90274 0.92276 0.92828 0.93265 0.94730 0.96266 0.97297 0.98491 0.99427 1.00429 1.01844 1.03132 1.04378 1.04962 1.05633 1.06197 1.06435 1.08497 1.09363 1.10384 1.11113 1.11220 1.13089 1.13384 1.14485 1.14738 1.15761 1.16076 1.17506 1.18275 1.19422 1.21480 1.22284 1.22460 1.24607 1.25256 1.27662 1.29775 1.31135 1.35758 1.38777 1.48512 1.63802 1.66768 1.73457 1.74704 1.79962 1.82509 22.26789 22.44152 22.51205 22.51911 22.53062 22.53317 22.56724 22.58184 22.59022 22.60505 22.61622 22.63947 22.69470 22.71098 22.72293 22.72669 22.80404 22.82223 41.48126 41.49234 41.54929 41.55935 41.56391 41.59434 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 C C 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 H -0.293475 -0.308871 -0.296614 -0.434015 -0.265776 -0.440469 -0.022116 0.214671 0.253852 0.111261 0.217277 0.038762 -0.567884 0.273925 -0.388775 -0.453211 -0.534180 -0.452823 0.335421 -0.388301 -0.522079 -0.525264 -0.527269 -0.537061 0.299772 0.242794 0.233386 0.241144 0.293684 0.235029 0.244984 0.240969 0.259713 0.227373 0.217232 0.336434 0.341060 0.250774 0.226860 0.233411 0.254883 0.218587 0.230158 0.245792 0.218375 0.220600 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 O O O O O O C C C C C C C C C C C C C C C C C C -0.293475 -0.308871 -0.296614 -0.097581 -0.265776 -0.099410 -0.022116 0.214671 0.253852 0.111261 0.217277 0.038762 -0.268112 0.273925 -0.145981 0.021319 -0.240496 0.027190 0.335421 -0.147333 0.182239 0.185780 0.176358 0.147707 0.00000 -3.13095520e-01 -4.65550965e-01 -2.24619888e+00 3.08906672e+02 -9.45967691e-01 2.01827899e+02 -7.98072532e+00 -3.55436924e+00 1.66136068e+02 -8.6307 -2.5607 0.0005 0.0006 0.0008 4.4917 24.5661 29.2490 34.7116 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 24.3890 29.0588 34.6339 45.2705 50.4557 58.6615 71.3180 80.9093 89.1562 90.2739 111.5863 138.2708 142.2141 147.5940 159.5157 163.4029 164.8198 180.0038 193.5249 209.7792 236.4305 241.5188 253.3849 255.7727 273.0924 308.5122 332.4317 346.6966 351.5874 362.9868 375.5511 393.2892 412.0639 438.2038 452.4316 494.8928 511.5143 538.9477 562.6079 572.6764 589.6828 609.2450 637.5527 678.9883 687.7883 721.6640 740.9791 789.6148 797.8897 813.7669 868.6901 884.3926 896.6519 900.3299 902.4964 937.4836 948.3727 954.7430 959.9531 982.7261 990.3820 1009.1881 1023.4897 1042.3031 1089.4536 1107.6454 1110.4455 1110.8909 1113.9711 1121.0683 1141.3340 1150.9788 1154.1309 1157.9312 1161.6665 1172.0504 1176.0408 1186.1421 1212.9566 1247.0144 1264.0634 1302.2559 1309.9265 1326.9931 1340.5294 1352.6668 1362.2386 1371.6855 1381.9620 1415.8318 1424.4901 1429.9226 1435.6184 1438.6616 1448.9152 1455.7567 1457.8165 1459.9115 1462.1189 1466.5939 1468.5118 1473.2288 1474.4144 1482.1647 1484.9761 1493.0605 1552.5173 1570.5027 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