Gaussian 09 GINC-KIMIK2028 CBGUSER 000182508 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,15,17,16,18,6,10,13,14,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s7;s10;s10;s3;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s6;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32600.inp" -scrdir="/scratch/" chk=000182508.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 000182508 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 9 8 13 33 9 14 34 6 7 8 9 7 25 26 10 11 12 27 28 29 30 31 32 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2112 1.2116 1.4107 1.4346 1.0228 1.4117 1.4349 1.0232 1.5462 1.4941 1.5179 1.5129 1.4643 1.09 1.0933 1.3255 1.4923 1.4929 1.1027 1.0953 1.1059 1.0997 1.1004 1.0983 1.4117 1.4047 1.4111 1.4046 1.3947 1.0866 1.3951 1.0863 1.396 1.0948 1.396 1.0951 1.399 1.0897 1.3988 1.0899 1.3982 1.0903 1.3983 1.0906 1.087 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 9 9 14 6 6 7 7 8 5 5 7 7 25 5 6 1 1 3 2 2 4 7 7 11 10 10 10 27 27 28 10 10 10 30 30 31 3 3 15 4 4 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 33 33 14 34 34 8 9 8 9 9 25 26 25 26 26 10 10 3 5 5 4 5 5 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 125.7834 119.1021 115.0146 125.9985 118.2796 115.4238 117.3744 121.7154 117.423 115.9991 114.7068 119.5783 118.1875 119.9728 119.751 111.2022 143.8518 153.1382 122.8976 123.5269 113.5457 123.3086 123.135 113.5241 120.3863 121.8456 117.7679 110.4431 113.0595 111.6627 107.7619 106.034 107.5468 111.0888 110.9044 112.7824 107.193 107.3955 107.211 116.9723 122.6458 120.3791 117.1154 122.4172 120.4615 119.3309 120.926 119.7423 119.2814 121.0136 119.705 119.247 120.617 120.1354 119.2176 120.634 120.1482 120.5849 119.5382 119.8768 120.5758 119.5457 119.8785 120.7897 119.306 119.9043 120.7607 119.3239 119.9154 119.6682 120.1395 120.1922 119.703 120.1338 120.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 33 33 8 8 33 33 14 14 34 34 9 9 34 34 8 8 9 9 8 9 6 6 7 7 9 9 6 6 7 7 8 8 25 26 5 5 6 6 7 7 7 12 12 12 7 7 7 11 11 11 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 1 5 1 5 15 17 15 17 2 5 2 5 16 18 16 18 25 26 25 26 10 10 1 3 1 3 1 3 2 4 2 4 2 4 10 10 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 2.0591 -179.865 178.2333 -3.6908 176.7725 -3.8228 0.4612 179.8659 2.3435 -179.6681 175.7625 -6.2491 175.5163 -5.3688 1.9325 -178.9525 144.0299 3.1359 -6.8133 -147.7073 -73.2005 67.7827 75.6987 -102.3633 10.0308 -168.0312 -131.4441 50.4938 -134.5405 47.4671 -68.14 113.8676 73.8998 -104.0927 -71.6599 72.4862 -0.2211 179.6219 -179.6234 0.2196 84.62 -154.5481 -33.105 -95.2293 25.6026 147.0457 115.9119 -124.9819 -4.7195 -64.2411 54.8651 175.1275 179.2776 -1.055 -0.1413 179.526 -179.2723 1.0176 0.1127 -179.5974 178.9951 -1.0776 -0.1381 179.7892 -178.9804 1.1997 0.1056 -179.7143 0.0285 179.932 -179.6428 0.2607 0.0644 -179.9774 -179.8639 0.0944 0.029 -179.9218 179.7405 -0.2103 0.0008 -179.9956 179.8215 -0.1748 0.1113 179.9688 -179.7918 0.0657 0.0405 179.991 -179.9177 0.0328 -0.1409 -179.9983 179.8097 -0.0477 -0.0738 179.9758 179.9226 -0.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14341 LenP2D= 44293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.12D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00243 0.00581 0.00840 0.01181 0.01248 0.01376 0.01383 0.01454 0.01483 0.01579 0.01771 0.01828 0.01992 0.02004 0.02043 0.02060 0.02076 0.02095 0.02106 0.02108 0.02109 0.02120 0.02125 0.02128 0.02131 0.02132 0.02146 0.02179 0.02251 0.02683 0.03049 0.03098 0.03558 0.04044 0.04714 0.07091 0.07165 0.07398 0.07399 0.09141 0.10032 0.13950 0.14645 0.15476 0.15901 0.15964 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16010 0.16012 0.16049 0.16106 0.16207 0.17918 0.21891 0.21998 0.22003 0.22008 0.22281 0.23158 0.23279 0.23732 0.23947 0.24594 0.24789 0.24956 0.25144 0.26086 0.26576 0.27704 0.30272 0.32010 0.32241 0.33049 0.33124 0.33343 0.33467 0.33623 0.33684 0.33780 0.33939 0.34061 0.34223 0.34471 0.34746 0.34780 0.34832 0.34850 0.34969 0.35120 0.35163 0.35195 0.35234 0.35916 0.36570 0.40772 0.40951 0.41246 0.41444 0.42400 0.42816 0.43929 0.44360 0.44566 0.44891 0.45288 0.45670 0.45955 0.46013 0.46382 0.48570 0.49657 0.51971 0.61604 0.63139 0.84150 0.99135 RFO step: Lambda=-1.40042405D-07. 1 2 3 0.00189816 0.00000152 0.00000000 0.00000083 0.00000036 0.00000036 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.39946 2.42245 2.60944 2.68727 1.96128 2.60929 2.69796 1.93173 2.97333 2.87232 2.92241 2.86978 2.79769 2.07633 2.07405 2.54449 2.86892 2.86987 2.09321 2.09292 2.08275 2.09347 2.09313 2.08351 2.68792 2.68606 2.68550 2.68351 2.66230 2.07341 2.66249 2.07499 2.66825 2.06247 2.66794 2.06140 2.67409 2.07066 2.67341 2.06993 2.67161 2.07121 2.67100 2.07054 2.06983 2.06927 2.24041 1.99308 2.04940 2.25460 2.01417 2.01431 1.97831 2.14446 2.00637 2.04152 2.05097 2.10366 1.96680 2.08857 2.06913 2.00129 2.52842 2.65099 2.18831 2.10050 1.99347 2.15074 2.10475 2.02765 2.12411 2.11360 2.04546 1.92866 1.93165 1.95304 1.86386 1.89410 1.88970 1.93309 1.92817 1.95153 1.86341 1.89422 1.89063 2.04001 2.15507 2.08809 2.04087 2.15062 2.09169 2.09985 2.08741 2.09592 2.09887 2.09357 2.09075 2.08228 2.08284 2.11807 2.07973 2.08552 2.11792 2.09976 2.08584 2.09758 2.09813 2.08648 2.09857 2.11584 2.07574 2.09161 2.11601 2.07532 2.09185 2.08055 2.10034 2.10229 2.08193 2.09928 2.10197 -0.02282 -3.11876 -3.13735 0.04989 -3.11449 0.03243 -0.00070 -3.13696 0.06654 -3.06549 -3.05897 0.09220 -3.13889 0.00289 -0.01339 3.12839 2.54396 0.09163 -0.09842 -2.55075 -1.34029 1.17212 -0.03088 3.06758 -1.13416 1.96430 2.64017 -0.54455 -2.83372 0.29858 -1.66977 1.46253 0.82637 -2.32452 -1.23072 1.36895 -0.01395 3.12264 -3.13886 -0.00227 2.05554 -2.16666 -0.05732 -1.08124 0.97974 3.08908 2.10211 -2.12006 -0.01296 -1.04427 1.01675 3.12385 -3.13517 0.00913 0.00132 -3.13758 3.13599 -0.00553 -0.00014 3.14153 -3.14030 0.00260 0.00111 -3.13917 3.13873 -0.00857 -0.00267 3.13322 -0.00128 -3.14102 3.13760 -0.00214 0.00083 -3.14043 3.14112 -0.00014 -0.00109 3.14106 3.14042 -0.00061 0.00234 3.14132 -3.13343 0.00555 0.00006 -3.14086 3.13979 -0.00113 -0.00118 -3.14081 3.14007 0.00044 0.00114 -3.14113 -3.14102 -0.00009 -0.00042 3.13921 -3.13938 0.00025 0.00000 0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00007 0.00002 -0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00003 0.00002 0.00004 -0.00008 0.00000 0.00004 0.00001 0.00002 -0.00004 0.00006 -0.00007 0.00006 0.00003 -0.00009 0.00002 -0.00003 0.00001 -0.00003 0.00003 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 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00042 -0.00022 -0.00037 -0.00023 -0.00038 -0.00007 -0.00021 0.00155 0.00180 0.00105 0.00085 -0.00156 -0.00176 0.00105 0.00105 0.00097 0.00124 0.00125 0.00117 0.00137 0.00139 0.00132 0.00117 0.00119 0.00113 -0.00039 -0.00026 0.00007 0.00021 0.00040 0.00041 -0.00010 -0.00009 -0.00003 -0.00007 -0.00006 -0.00009 0.00004 0.00009 0.00007 0.00012 0.00010 0.00002 -0.00004 -0.00012 -0.00001 0.00000 0.00003 0.00003 -0.00004 0.00012 -0.00005 0.00011 -0.00002 -0.00002 -0.00007 -0.00008 -0.00024 -0.00014 -0.00016 -0.00006 0.00006 0.00000 0.00005 0.00000 0.00021 0.00012 0.00004 -0.00005 -0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00006 -0.00009 0.00000 0.00000 -0.00004 0.00006 0.00002 -0.00055 -0.00033 0.00006 0.00011 0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00009 -0.00004 0.00002 0.00004 -0.00006 0.00033 -0.00008 0.00041 0.00012 -0.00049 0.00000 0.00055 -0.00024 0.00045 -0.00042 0.00012 0.00006 0.00012 0.00000 -0.00012 0.00012 -0.00009 -0.00003 -0.00003 0.00011 -0.00008 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00002 -0.00004 0.00001 0.00003 0.00006 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00012 -0.00014 0.00023 0.00022 0.00071 0.00050 0.00035 0.00014 -0.00048 -0.00058 -0.00041 -0.00051 0.00044 0.00046 0.00037 0.00039 -0.00007 -0.00009 0.00058 0.00055 -0.00204 -0.00217 0.00005 0.00007 -0.00034 -0.00032 -0.00045 -0.00043 0.00117 0.00128 0.00142 0.00152 0.00163 0.00173 0.00286 0.00232 0.00178 0.00151 -0.00252 -0.00280 0.00132 0.00135 0.00127 0.00159 0.00162 0.00154 0.00247 0.00248 0.00239 0.00221 0.00221 0.00213 -0.00013 -0.00007 0.00008 0.00013 0.00008 0.00007 -0.00014 -0.00015 0.00001 0.00012 0.00000 0.00010 0.00005 0.00004 0.00006 0.00005 0.00012 0.00007 0.00006 0.00002 -0.00004 -0.00001 -0.00014 -0.00012 0.00001 0.00013 0.00002 0.00014 -0.00008 -0.00003 -0.00007 -0.00002 -0.00024 -0.00018 -0.00020 -0.00014 0.00002 -0.00001 0.00000 -0.00003 0.00018 0.00012 0.00006 0.00000 0.00004 0.00007 -0.00001 0.00002 2.39943 2.42239 2.60935 2.68727 1.96128 2.60925 2.69802 1.93174 2.97278 2.87199 2.92247 2.86989 2.79771 2.07639 2.07399 2.54447 2.86894 2.86986 2.09321 2.09289 2.08275 2.09342 2.09313 2.08350 2.68793 2.68604 2.68548 2.68352 2.66227 2.07340 2.66249 2.07496 2.66821 2.06249 2.66792 2.06139 2.67407 2.07065 2.67338 2.06992 2.67160 2.07121 2.67099 2.07054 2.06981 2.06926 2.24036 1.99317 2.04936 2.25462 2.01421 2.01425 1.97864 2.14439 2.00678 2.04164 2.05047 2.10366 1.96735 2.08833 2.06958 2.00087 2.52854 2.65105 2.18843 2.10050 1.99335 2.15086 2.10467 2.02762 2.12408 2.11371 2.04538 1.92869 1.93165 1.95301 1.86387 1.89413 1.88965 1.93307 1.92813 1.95154 1.86345 1.89428 1.89059 2.04003 2.15507 2.08808 2.04086 2.15062 2.09171 2.09985 2.08741 2.09593 2.09884 2.09357 2.09077 2.08228 2.08283 2.11807 2.07972 2.08552 2.11793 2.09977 2.08584 2.09757 2.09814 2.08649 2.09856 2.11584 2.07572 2.09163 2.11601 2.07533 2.09185 2.08054 2.10034 2.10231 2.08194 2.09927 2.10197 -0.02293 -3.11890 -3.13712 0.05011 -3.11377 0.03293 -0.00035 -3.13683 0.06606 -3.06607 -3.05937 0.09169 -3.13845 0.00335 -0.01302 3.12878 2.54389 0.09154 -0.09784 -2.55019 -1.34233 1.16995 -0.03083 3.06765 -1.13451 1.96398 2.63972 -0.54498 -2.83254 0.29985 -1.66834 1.46405 0.82799 -2.32280 -1.22786 1.37127 -0.01217 3.12415 -3.14138 -0.00507 2.05687 -2.16531 -0.05605 -1.07965 0.98136 3.09062 2.10458 -2.11759 -0.01057 -1.04206 1.01896 3.12598 -3.13529 0.00905 0.00140 -3.13744 3.13607 -0.00546 -0.00028 3.14138 -3.14029 0.00272 0.00111 -3.13907 3.13878 -0.00853 -0.00260 3.13327 -0.00116 -3.14095 3.13766 -0.00212 0.00079 -3.14044 3.14097 -0.00026 -0.00108 3.14119 3.14044 -0.00048 0.00226 3.14129 -3.13351 0.00552 -0.00019 -3.14104 3.13959 -0.00127 -0.00116 -3.14082 3.14007 0.00041 0.00132 -3.14101 -3.14095 -0.00010 -0.00038 3.13928 -3.13938 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000018 0.007463 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.784234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 9 8 13 33 9 14 34 6 7 8 9 7 25 26 10 11 12 27 28 29 30 31 32 15 17 16 18 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2697 1.2819 1.3809 1.422 1.0379 1.3808 1.4277 1.0222 1.5734 1.52 1.5465 1.5186 1.4805 1.0987 1.0975 1.3465 1.5182 1.5187 1.1077 1.1075 1.1021 1.1078 1.1076 1.1025 1.4224 1.4214 1.4211 1.4201 1.4088 1.0972 1.4089 1.098 1.412 1.0914 1.4118 1.0908 1.4151 1.0957 1.4147 1.0954 1.4138 1.096 1.4134 1.0957 1.0953 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 9 9 14 6 6 7 7 8 5 5 7 7 25 5 6 1 1 3 2 2 4 7 7 11 10 10 10 27 27 28 10 10 10 30 30 31 3 3 15 4 4 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 33 33 14 34 34 8 9 8 9 9 25 26 25 26 26 10 10 3 5 5 4 5 5 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 15 17 17 16 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 128.3663 114.195 117.4219 129.1793 115.4034 115.4115 113.349 122.8685 114.9568 116.9704 117.5118 120.5311 112.6894 119.6661 118.5524 114.6655 144.8678 151.8907 125.3809 120.3499 114.2177 123.2285 120.5936 116.1757 121.7027 121.1003 117.1965 110.5041 110.6755 111.9007 106.7914 108.5239 108.2719 110.758 110.4758 111.8143 106.7658 108.5307 108.3253 116.884 123.4765 119.6387 116.9333 123.2217 119.845 120.3125 119.6 120.0873 120.2565 119.9525 119.791 119.3057 119.3379 121.3564 119.1598 119.4915 121.348 120.3076 119.51 120.1823 120.2141 119.5467 120.2392 121.2288 118.9309 119.8403 121.2387 118.9069 119.8542 119.2066 120.3408 120.4526 119.2858 120.28 120.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 13 13 33 33 8 8 33 33 14 14 34 34 9 9 34 34 8 8 9 9 8 9 6 6 7 7 9 9 6 6 7 7 8 8 25 26 5 5 6 6 7 7 7 12 12 12 7 7 7 11 11 11 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 13 13 35 35 14 14 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 1 5 1 5 15 17 15 17 2 5 2 5 16 18 16 18 25 26 25 26 10 10 1 3 1 3 1 3 2 4 2 4 2 4 10 10 11 12 11 12 27 28 29 27 28 29 30 31 32 30 31 32 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 -1.3073 -178.6917 -179.757 2.8585 -178.4469 1.8582 -0.0399 -179.7348 3.8122 -175.6395 -175.2658 5.2825 -179.8451 0.1658 -0.7671 179.2437 145.7581 5.2501 -5.6391 -146.1471 -76.793 67.1573 -1.7696 175.7594 -64.9828 112.5462 151.2706 -31.2005 -162.3601 17.1071 -95.6706 83.7966 47.3473 -133.1855 -70.5149 78.435 -0.7994 178.9142 -179.8437 -0.1302 117.7739 -124.1407 -3.2844 -61.9503 56.1351 176.9914 120.4418 -121.4707 -0.7428 -59.8322 58.2553 178.9831 -179.6318 0.5229 0.0754 -179.7699 179.679 -0.3167 -0.0079 179.9964 -179.9258 0.1492 0.0638 -179.8613 179.8362 -0.4911 -0.1527 179.52 -0.0732 -179.9673 179.7713 -0.1228 0.0475 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 300.2261999999998 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AuxInfo=1/0/N:11,12,23,24,19,21,20,22,15,17,16,18,6,10,13,14,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s7;s10;s10;s3;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s6;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.315658 0.000000 2.355716 2.732379 0.000000 4.643844 2.343011 4.171587 0.000000 2.447074 2.435375 2.459736 2.462260 0.000000 2.833465 3.859257 3.845719 3.006960 1.573417 0.000000 3.134944 3.395579 3.521580 3.308128 1.519964 1.480474 0.000000 1.269739 3.061618 1.380858 3.717603 1.546473 2.606907 2.585625 0.000000 3.735305 1.281906 2.901590 1.380776 1.518621 2.715768 2.590410 2.620590 0.000000 4.101579 4.046055 4.257795 4.306827 2.733289 2.742528 1.346487 3.575849 3.545904 0.000000 4.734389 3.875465 4.183116 4.860942 3.412964 3.982503 2.503266 3.990501 3.871507 1.518165 0.000000 5.116197 5.497244 5.679996 5.403296 4.014278 3.489264 2.496376 4.854753 4.882190 1.518671 2.592045 0.000000 2.999850 3.938010 1.422041 5.515855 3.843717 5.121450 4.816259 2.523207 4.279210 5.431267 5.193693 6.797237 0.000000 6.011696 2.986260 5.270209 1.427698 3.848137 4.390621 4.613238 5.032239 2.536857 5.450639 5.830848 6.491461 6.534655 0.000000 4.397310 4.219393 2.423768 6.149312 4.842296 6.268884 5.817439 3.750683 4.916768 6.296797 5.765022 7.725845 1.422386 6.945265 0.000000 6.916862 4.382471 6.499531 2.428140 4.852111 5.013560 5.491550 6.089688 3.758767 6.358500 6.934792 7.187055 7.768599 1.421104 8.258108 0.000000 2.929180 5.203989 2.504485 6.488648 4.587625 5.571143 5.442998 3.065107 5.325100 6.077420 6.016071 7.281103 1.421399 7.614174 2.458296 8.750674 0.000000 6.719764 2.910492 5.489044 2.505278 4.578589 5.438016 5.370889 5.595552 3.080269 6.028144 6.058165 7.184976 6.626983 1.420051 6.744729 2.458589 7.860083 0.000000 5.398487 5.611169 3.725836 7.525085 6.180707 7.546339 7.119893 4.966717 6.314403 7.549710 6.964146 8.928025 2.455767 8.292324 1.408831 9.588440 2.836435 8.041148 0.000000 8.267926 5.382260 7.675937 3.730278 6.187815 6.412472 6.814014 7.393578 4.977568 7.589851 8.045322 8.393585 8.891319 2.454051 9.234578 1.408931 9.938817 2.837759 10.529344 0.000000 4.293072 6.376875 3.773052 7.801376 5.982564 6.980501 6.818326 4.471575 6.632977 7.368186 7.170693 8.548668 2.445150 8.854871 2.815934 10.011890 1.411975 8.989183 2.439980 11.146988 0.000000 8.103782 4.274169 6.846064 3.774187 5.974356 6.744475 6.715031 6.993365 4.486323 7.314584 7.306063 8.389299 7.919810 2.442022 7.919518 2.815173 9.169823 1.411813 9.152918 2.440380 10.245136 0.000000 5.365774 6.562107 4.261047 8.266411 6.672240 7.862992 7.561614 5.267186 7.066866 8.030263 7.599013 9.305408 2.840842 9.167821 2.449350 10.401151 2.462165 9.083556 1.415065 11.428003 1.413757 10.252333 0.000000 8.800297 5.346523 7.833781 4.262918 6.670300 7.172145 7.350996 7.792574 5.279489 8.017693 8.215892 8.942637 8.966007 2.836917 9.092243 2.447978 10.134650 2.461860 10.340525 1.414708 11.260687 1.413431 11.367962 0.000000 3.824173 4.226258 4.725568 2.745775 2.332240 1.098745 2.238138 3.558868 2.975991 3.350612 4.635225 3.873715 6.046092 3.970408 7.130394 4.317368 6.553182 5.187417 8.440944 5.701588 7.962058 6.377809 8.815491 6.607444 0.000000 2.348468 4.654083 4.015053 3.922959 2.238857 1.097541 2.224784 2.643557 3.571462 3.358594 4.613485 3.927465 5.101334 5.317435 6.388502 5.878253 5.265845 6.382763 7.556669 7.286981 6.640305 7.694913 7.674282 8.098994 1.848876 0.000000 4.939525 4.727519 4.501921 5.859490 4.133304 4.650961 3.213738 4.378766 4.783916 2.170217 1.107677 2.888652 5.276329 6.884637 5.837591 8.005099 5.934262 7.090763 6.892143 9.135656 6.972338 8.349920 7.409977 9.296627 5.421605 5.083271 0.000000 5.780581 4.307562 5.113734 5.195545 4.202684 4.693611 3.250548 4.974971 4.382130 2.172271 1.107524 2.848786 6.146500 5.960543 6.581793 7.008643 7.054288 6.076371 7.784186 7.997925 8.184010 7.197808 8.520271 8.088604 5.157962 5.442320 1.778303 0.000000 4.422588 2.982441 3.375854 4.397383 3.030315 4.012271 2.640452 3.473846 3.246975 2.183525 1.102146 3.537110 4.380675 5.317775 4.816337 6.552606 5.374601 5.391609 6.058844 7.631909 6.506503 6.666279 6.813233 7.688740 4.705764 4.678002 1.793708 1.790741 0.000000 6.097390 5.831233 6.426989 5.681634 4.696343 4.238039 3.226163 5.701259 5.294180 2.173977 2.877062 1.107815 7.591051 6.585089 8.405991 7.216682 8.195555 7.196857 9.639782 8.309355 9.458244 8.289301 10.125702 8.803508 4.420653 4.829749 3.278754 2.689496 3.865209 0.000000 5.368138 6.199474 6.008787 6.352992 4.692399 4.246330 3.228584 5.250063 5.688095 2.170274 2.861068 1.107639 6.960535 7.487676 7.888182 8.243928 7.309294 8.123318 8.984378 9.463280 8.484148 9.357145 9.261188 9.976156 4.779064 4.478968 2.715921 3.189620 3.877207 1.778211 0.000000 5.051646 5.883298 5.999093 5.384785 4.082818 3.143516 2.627112 4.969734 5.056765 2.183206 3.537121 1.102548 7.150355 6.515330 8.204574 7.037975 7.522605 7.396462 9.416647 8.286347 8.833091 8.588321 9.706741 8.996643 3.369995 3.445890 3.880217 3.862264 4.358550 1.794221 1.791762 0.000000 3.222862 1.846983 1.037866 3.706135 2.484915 4.037512 3.547362 2.039280 2.392763 4.191776 3.921137 5.693810 2.111581 4.636332 2.566821 5.960471 3.412181 4.661692 3.973019 7.048099 4.556687 5.995734 4.793642 7.071197 4.782889 4.461225 4.403797 4.698253 2.958582 6.289449 6.126499 6.108244 0.000000 4.508368 3.214854 4.566127 1.022225 2.529816 2.519426 3.225680 3.819094 2.040219 4.342973 5.187212 5.246313 5.912522 2.082258 6.723373 2.533501 6.710164 3.383784 8.077765 3.939665 8.065622 4.524265 8.681317 4.758317 1.988697 3.362243 6.147510 5.576491 4.890220 5.588678 6.219046 5.022067 4.305251 0.000000 4.894936 3.628901 2.626267 5.752203 4.786065 6.315518 5.760899 4.003914 4.551546 6.182882 5.517691 7.665107 2.183753 6.381980 1.097203 7.742660 3.450785 5.998957 2.176812 8.621010 3.913130 7.106980 3.443575 8.349299 7.085502 6.617718 5.719810 6.196641 4.475907 8.223162 7.919110 8.210774 2.312278 6.458900 0.000000 6.723980 4.887337 6.690425 2.635692 4.808508 4.638419 5.352954 6.065788 4.012675 6.297504 7.096407 6.977050 7.984384 2.187098 8.640454 1.098035 8.830163 3.453554 9.972419 2.174405 10.135333 3.913206 10.663622 3.441259 3.789152 5.408811 8.137381 7.238963 6.832131 7.065582 8.040816 6.664164 6.299417 2.290221 8.243369 0.000000 2.214573 5.434983 2.750577 6.374885 4.315065 5.023424 5.067647 2.780632 5.298649 5.776373 5.967416 6.847052 2.175256 7.610691 3.443742 8.645163 1.091413 8.047600 3.927792 9.908462 2.188300 9.395082 3.455896 10.253319 6.016383 4.540615 5.887182 7.051357 5.480495 7.833785 6.861509 6.955904 3.774697 6.432111 4.346965 8.590065 0.000000 6.352473 2.197503 4.820121 2.750212 4.299420 5.412450 5.125858 5.146469 2.797782 5.689332 5.491790 6.970335 5.879069 2.175241 5.863113 3.443843 7.188363 1.090846 7.145752 3.928536 8.258514 2.187591 8.255305 3.454951 5.378471 6.333922 6.460952 5.548585 4.699906 7.027858 7.817755 7.315897 3.897418 3.753450 5.045878 4.350360 7.484316 0.000000 6.431589 6.116570 4.592415 8.151329 7.004896 8.437540 7.941481 5.901926 6.967336 8.305593 7.582229 9.708333 3.445154 8.781655 2.169391 10.101764 3.932160 8.363995 1.095745 10.940284 3.436718 9.371307 2.182236 10.616242 9.295410 8.526467 7.516554 8.306626 6.631076 10.348453 9.772671 10.261365 4.651936 8.790339 2.498621 10.579275 5.023489 7.417676 0.000000 9.029032 6.415465 8.618298 4.596946 7.015513 7.057080 7.579852 8.240671 5.911091 8.369869 8.933080 9.052574 9.841502 3.443437 10.241484 2.169558 10.829415 3.933095 11.530467 1.095358 12.051442 3.436869 12.385009 2.182204 6.236929 7.879050 10.025669 8.869817 8.588976 8.941223 10.142456 8.846965 8.044902 4.620402 9.663784 2.494633 10.736701 5.023843 11.964484 0.000000 4.724680 7.335927 4.663976 8.605942 6.695756 7.524598 7.459403 5.152736 7.480139 8.013782 7.920971 9.083622 3.434109 9.715045 3.911963 10.813246 2.166165 9.939395 3.434907 11.985082 1.096038 11.209140 2.177625 12.174078 8.514293 7.042166 7.649950 8.968256 7.350957 10.049473 8.944415 9.295301 5.526667 8.775069 5.009155 10.856228 2.510265 9.253116 4.345871 12.850993 0.000000 8.765069 4.706174 7.272347 4.664214 6.682798 7.592887 7.425850 7.598150 5.168165 7.926426 7.724549 9.050339 8.237235 3.430937 8.049231 3.910849 9.550059 2.165467 9.208128 3.434795 10.534874 1.095684 10.396815 2.177190 7.314844 8.546572 8.725726 7.556061 7.018211 8.912556 9.970582 9.350472 6.351268 5.495437 7.144709 5.008883 9.885807 2.509106 9.299155 4.345545 11.541734 0.000000 6.381269 7.616258 5.356211 9.341627 7.765010 8.936027 8.636330 6.347494 8.151795 9.070987 8.597927 10.318247 3.936144 10.213409 3.442538 11.443229 3.453170 10.085752 2.183568 12.441856 2.183582 11.215628 1.095305 12.344930 9.893583 8.709958 8.346106 9.504649 7.825445 11.142319 10.220567 10.730065 5.868318 9.759890 4.349265 11.717131 4.361385 9.242951 2.519240 13.398183 2.514264 11.311626 0.000000 9.883705 6.361457 8.866883 5.357801 7.762298 8.256298 8.425405 8.870431 6.359798 9.051783 9.204870 9.944215 9.960706 3.931924 10.011496 3.440849 11.147139 3.452446 11.221416 2.182352 12.237444 2.182848 12.285513 1.095010 7.664409 9.182156 10.285267 9.014648 8.678249 9.746514 10.982275 10.005823 8.080258 5.832614 9.228614 4.345833 11.297751 4.359969 11.432284 2.518476 13.162727 2.513539 13.236865 0.000000 0.3078410 0.1303440 0.1047897 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= 265 266 266 268 268 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14218 LenP2D= 43829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.68D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1032.15557829730 -1031.96826125864 0.187317038652 -1032.49927226784 -0.531011009192 -1032.56387007061 -0.064597802776 -1032.66835207199 -0.104482001377 -1032.67927467181 -0.010922599817 -1032.67990912348 -0.000634451673 -1032.68004344975 -0.000134326270 -1032.68005098603 -0.000007536279 -1032.68012098944 -0.000070003408 -1032.68012058684 0.000000402595 -1032.68012156996 -0.000000983121 -1032.68012168532 -0.000000115353 -1032.68012172196 -0.000000036645 -1032.68012172576 -0.000000003799 -1032.68012172582 -0.000000000064 -1032.68012172585 -0.000000000031 -1032.68012172583 0.000000000028 -1032.68012173 18 1.028585337370e+03 -6.227781989979e+03 2.254940752207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63218681e-01 7.13459786e-01 1.39797493e+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 8 8 7 7 6 6 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 0.051836199 -0.050080598 -0.017921264 -0.014296944 -0.014065154 -0.071821815 0.006659673 -0.001803564 -0.004107220 -0.005272566 0.002171805 -0.004745334 -0.002916700 -0.002848975 -0.011279193 0.001132892 -0.002505699 0.023792235 0.002065611 0.015522079 -0.000418485 -0.043893398 0.053274837 0.018539509 0.011673033 0.019502559 0.074345764 -0.003212239 -0.008995085 -0.001335508 0.001142811 0.007285006 -0.017748780 0.000265320 -0.008362263 0.009114545 -0.019344894 -0.006161789 0.005827195 0.014420117 -0.008430286 0.009495415 -0.000934143 -0.001895441 0.000282846 0.001136108 -0.001101008 -0.000825058 0.004946489 -0.015856134 -0.002108034 0.004083056 -0.007668204 -0.014335874 -0.001257135 0.011341358 0.000885328 -0.004215751 0.006297407 0.008923586 0.007671855 -0.001451728 -0.002385464 -0.004565073 0.001568286 -0.006939203 0.009511923 0.005357492 -0.002519384 -0.008743816 0.006426257 -0.003475267 -0.007341324 0.001712228 0.001742082 0.005055002 0.000877822 0.000284500 0.003397567 -0.001894795 -0.000598428 -0.002571709 -0.006301894 -0.000186139 0.000873243 -0.000499992 0.001500092 -0.003989061 -0.002855254 -0.002620282 0.002506649 -0.003540253 -0.002549784 0.000144098 0.002016645 0.003525555 -0.002527111 -0.002897460 0.000139453 0.001743082 -0.002550435 -0.001136328 -0.006740851 0.002090873 0.001948950 0.003631937 -0.001037028 0.006689906 -0.001682770 0.004214411 0.000813779 -0.000734018 0.001910990 0.004057430 -0.000330141 0.004156622 0.000223716 -0.001586641 0.002224757 0.002952297 0.002947382 -0.001843090 -0.000912881 -0.001006395 -0.000105737 -0.003131714 0.004514637 0.003440793 -0.001121687 -0.004196004 0.003359642 -0.000861057 0.074345764 0.014168312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.71008671098 -1032.71010566320 -0.000018952217 -1032.71010518719 0.000000476006 -1032.71010577036 -0.000000583169 -1032.71010578403 -0.000000013670 -1032.71010578888 -0.000000004848 -1032.71010578913 -0.000000000254 -1032.71010578914 -0.000000000010 -1032.71010578915 -0.000000000013 -1032.71010579 9 1.027473449352e+03 -6.183246197678e+03 2.233314323296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760809 -18.737655 -14.062312 -14.029712 -10.030461 -10.009077 -9.967380 -9.950978 -9.947080 -9.929084 -9.927140 -9.926835 -9.922220 -9.919405 -9.915451 -9.913480 -9.910300 -9.902546 -9.902151 -9.899263 -9.897065 -9.896952 -9.893030 -9.892366 -0.973328 -0.949586 -0.883460 -0.855856 -0.815510 -0.781357 -0.763578 -0.726951 -0.694251 -0.687439 -0.678514 -0.669470 -0.631318 -0.623545 -0.594424 -0.584664 -0.573110 -0.558970 -0.547759 -0.526017 -0.515547 -0.506649 -0.490879 -0.477952 -0.467581 -0.447748 -0.431934 -0.424467 -0.410717 -0.403974 -0.398728 -0.397118 -0.391924 -0.386556 -0.384778 -0.381849 -0.381005 -0.375608 -0.370447 -0.365597 -0.348395 -0.345251 -0.343171 -0.338483 -0.330432 -0.323805 -0.321520 -0.314927 -0.313146 -0.296943 -0.294456 -0.285497 -0.271337 -0.258138 -0.237214 -0.233793 -0.224366 -0.219868 -0.210804 -0.200791 -0.189731 -0.071266 -0.050374 -0.048313 -0.031071 -0.026406 -0.014020 0.006002 0.034613 0.059315 0.083958 0.085594 0.090099 0.094702 0.102133 0.111279 0.114643 0.117825 0.123597 0.127070 0.133772 0.134792 0.138178 0.140006 0.143032 0.146536 0.152560 0.157124 0.164776 0.168443 0.172065 0.178479 0.182666 0.186435 0.190460 0.197021 0.202627 0.208663 0.212327 0.214794 0.221284 0.227584 0.235959 0.240913 0.250791 0.254150 0.260996 0.262006 0.268332 0.270208 0.271376 0.278081 0.284463 0.290621 0.295273 0.300351 0.301256 0.310312 0.317341 0.321854 0.325039 0.330685 0.336931 0.340076 0.347815 0.349821 0.353307 0.358275 0.361746 0.365604 0.370123 0.374264 0.375471 0.376996 0.387835 0.392433 0.393732 0.394423 0.400563 0.404081 0.409705 0.412182 0.418073 0.423345 0.426588 0.434434 0.443715 0.445581 0.459927 0.465796 0.471581 0.476910 0.477791 0.484287 0.487707 0.489064 0.499144 0.501231 0.521655 0.530181 0.544834 0.563399 0.573859 0.583483 0.594477 0.602283 0.602909 0.612456 0.614406 0.628715 0.635069 0.639633 0.644898 0.650778 0.666275 0.694767 0.702970 0.712200 0.722007 0.740919 0.771591 0.786149 0.815015 0.829291 0.845183 0.864397 0.866096 0.888498 0.901222 0.909261 0.913391 0.916063 0.926447 0.937788 0.952301 0.964008 0.975267 0.988545 0.999835 1.013255 1.019234 1.028050 1.034711 1.047893 1.055164 1.072638 1.079090 1.088241 1.101298 1.113650 1.134776 1.138366 1.150873 1.173298 1.179178 1.185023 1.209357 1.230414 1.234479 1.274488 1.285411 1.299604 1.313019 1.333922 1.358214 1.393779 1.442265 1.474088 1.496093 1.504816 1.727010 1.753078 22.278363 22.303086 22.377826 22.527630 22.540098 22.543500 22.553314 22.556159 22.565332 22.590074 22.611419 22.622209 22.639896 22.644050 22.660650 22.669405 22.685251 22.759924 22.777183 22.781608 31.490859 31.534986 41.555291 41.568155 29.117181 29.117241 22.044115 22.043507 15.956615 15.956858 15.957031 15.954598 15.957064 15.956176 15.954085 15.955693 15.954743 15.956100 15.955754 15.956162 15.954490 15.955631 15.955236 15.955856 15.956241 15.956116 15.955946 15.954576 2.395801 2.471966 2.110036 2.126282 1.565639 1.556540 1.551135 1.477029 1.691893 1.609159 1.669958 1.606945 1.407879 1.670428 1.657665 1.497290 1.445527 1.518760 1.516057 1.612289 1.434279 1.422540 1.439890 1.307546 1.285317 1.405220 1.315673 1.258041 1.475541 1.295081 1.416870 1.291023 1.529409 1.047150 1.213200 1.293777 1.382644 1.363447 1.564626 1.320140 2.078197 1.021308 1.249482 1.190032 1.433229 1.182051 1.192452 1.370754 1.417665 1.387841 1.472580 1.509873 1.473812 1.745838 1.156268 1.928662 1.997814 1.136198 1.508367 2.063650 1.563946 1.865406 1.829587 1.377568 1.373691 1.578246 1.786939 1.899457 1.349550 1.639073 1.209950 1.388748 1.274602 1.695980 1.318605 1.694269 1.439357 1.184559 1.186481 1.339301 1.372602 1.311197 1.179072 1.378872 1.253498 1.180688 0.936228 1.309935 1.394644 0.996821 1.405225 1.510213 1.558584 1.772142 1.473547 1.341336 1.561187 1.271726 1.272732 1.127958 1.425521 1.371141 1.292305 1.547902 1.577226 1.556501 1.543819 1.510020 1.549394 1.324996 1.415466 1.445074 1.689148 1.399365 1.360360 1.663213 1.633258 1.833605 1.645254 1.381446 1.491954 1.384232 1.414147 2.150296 1.752172 1.544090 1.620959 1.752363 2.125860 1.762365 1.597134 1.750079 1.666089 1.715078 1.696342 1.653178 1.748182 1.923857 1.856526 1.995160 1.571662 1.880654 1.915309 1.636118 1.994110 2.162440 2.385860 2.144990 1.641274 1.879309 2.050062 2.137380 1.987029 2.363612 2.281473 1.898342 2.226392 2.118396 2.371985 2.489928 2.148483 1.978433 1.986090 2.362285 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13251 0.85919 0.97176 0.86084 1.19144 1.09896 1.09055 0.34600 0.39563 0.31407 1.13248 0.85923 0.96393 0.88477 1.24575 1.11426 1.02773 0.44536 0.39285 0.25220 1.15913 0.83106 0.82282 0.76052 1.00499 1.08795 1.03350 0.19717 0.35624 0.20483 1.15913 0.83109 0.82514 0.74844 1.00428 1.10322 1.01595 0.15720 0.37870 0.20042 1.17420 0.81389 0.72065 0.60930 0.87837 0.85513 0.90687 0.11949 -0.03061 0.10859 1.17422 0.81423 0.73225 0.63395 0.95693 0.86743 0.86102 0.23508 0.18691 0.11739 1.17433 0.81389 0.74593 0.40381 0.84686 0.85128 0.89288 0.19775 -0.06507 0.01128 1.17451 0.81395 0.78430 0.26535 0.88639 0.78068 0.81821 0.05908 0.14737 0.10583 1.17452 0.81390 0.78262 0.30525 0.85248 0.79608 0.83392 0.09355 0.11582 0.04257 1.17444 0.81389 0.74637 0.47072 0.76056 0.89201 0.89595 0.18887 -0.07327 -0.09498 1.17421 0.81427 0.72432 0.73738 0.92006 0.94089 0.86586 0.20697 0.24936 0.15418 1.17422 0.81428 0.72553 0.72881 0.92022 0.87370 0.92933 0.21266 0.16558 0.23612 1.17440 0.81411 0.76670 0.30442 0.83908 0.82789 0.90252 -0.12508 0.09025 -0.07422 1.17440 0.81411 0.76653 0.30216 0.82180 0.81655 0.93170 -0.07102 0.09870 -0.14423 1.17435 0.81411 0.74785 0.55638 0.92846 0.82399 0.87280 0.17950 0.20132 0.15230 1.17434 0.81411 0.74760 0.55378 0.89275 0.83325 0.90058 0.11749 0.24057 0.17802 1.17436 0.81409 0.75224 0.54751 0.88841 0.82941 0.90620 0.02140 0.21334 0.20312 1.17436 0.81409 0.75305 0.54892 0.92599 0.80136 0.89678 0.11707 0.16639 0.14495 1.17442 0.81416 0.75652 0.51345 0.90326 0.81226 0.88793 -0.03639 0.20775 0.16430 1.17442 0.81416 0.75721 0.51433 0.89723 0.79901 0.90707 0.09972 0.15590 0.07750 1.17442 0.81412 0.75563 0.53244 0.92412 0.80150 0.87575 0.10799 0.15288 0.07716 1.17442 0.81411 0.75625 0.53474 0.88505 0.80128 0.91501 -0.00165 0.19964 0.13535 1.17440 0.81419 0.75367 0.52829 0.92056 0.81611 0.87068 0.11666 0.19469 0.06752 1.17441 0.81418 0.75472 0.53033 0.90658 0.81178 0.88771 0.14605 0.20832 0.01704 0.51328 0.27579 0.49960 0.19743 0.50649 0.26747 0.50720 0.27283 0.50947 0.23836 0.50702 0.27089 0.50652 0.26677 0.51046 0.25049 0.47053 0.15699 0.49467 0.19263 0.51504 0.25130 0.51545 0.26301 0.50663 0.18978 0.50629 0.18422 0.51619 0.25960 0.51562 0.25507 0.51606 0.25999 0.51539 0.25547 0.51596 0.25765 0.51533 0.25293 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 O O N N C C 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 -0.260966 -0.318555 -0.458210 -0.423580 -0.155881 -0.579416 0.127060 0.164316 0.189301 0.225430 -0.787485 -0.780457 0.479925 0.489307 -0.451053 -0.452501 -0.350085 -0.342951 -0.197664 -0.196545 -0.216015 -0.214210 -0.256777 -0.251119 0.210932 0.302975 0.226043 0.219971 0.252166 0.222088 0.226704 0.239050 0.372483 0.312696 0.233656 0.221540 0.303589 0.309490 0.224209 0.229310 0.223959 0.229144 0.226386 0.231740 0.00000 -1.56268780e+00 -4.66614780e-01 3.75589219e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9720 -1.1860 0.0955 4.1463 -131.4828 -133.6815 -133.6006 0.7740 -12.4506 -4.0200 1.4389 -0.7599 -0.6790 0.7740 -12.4506 -4.0200 -62.1554 -53.1683 -74.8351 -22.1485 69.4672 -14.8324 -45.4202 10.0447 -52.7708 -0.0112 -8523.9883 -3481.6552 -1342.7543 9.3803 429.2586 107.4522 229.8121 462.6642 206.0202 -2084.8272 -1706.1404 -785.8386 1.3300 175.6576 80.8543 0 -1032.7101058 3.934E-9 3.729E-5 1.0697621,-0.5649507,-0.5048115,0.5754349,-9.2567485,-2.9888044 C01 [X(C20H20N2O2)] -1.5626878 -0.4666148 0.0375589 @ -0.000010730 0.000004399 0.000008440 0.000009477 -0.000018824 -0.000024099 -0.000053793 -0.000057580 0.000045671 0.000050005 -0.000010391 0.000000855 -0.000148054 -0.000159114 0.000029408 0.000034930 0.000008125 -0.000121129 0.000196153 0.000126059 -0.000009819 0.000100165 0.000055881 -0.000044453 0.000044443 0.000051457 0.000025409 -0.000108548 -0.000054199 0.000071013 -0.000018897 -0.000001411 -0.000010616 0.000007648 0.000019167 -0.000018569 0.000036010 0.000003958 -0.000014018 -0.000030525 0.000005944 -0.000000101 -0.000006732 0.000002596 -0.000002701 0.000010497 -0.000013566 0.000007076 0.000009668 0.000004423 -0.000010934 -0.000008203 0.000021490 -0.000009334 0.000000203 -0.000001879 0.000002801 0.000000829 0.000008171 -0.000007549 -0.000012669 0.000004065 0.000003833 0.000007169 -0.000006312 0.000004957 -0.000004617 -0.000001569 -0.000010468 -0.000000520 -0.000003449 0.000009868 -0.000006781 -0.000007688 0.000028364 -0.000044405 0.000005348 0.000036279 0.000002888 -0.000003418 -0.000002402 0.000006170 0.000004290 0.000002860 0.000000234 0.000002551 0.000003089 0.000007754 0.000000167 0.000003026 0.000002743 0.000001885 0.000009038 -0.000001831 -0.000001653 0.000002870 -0.000038725 0.000020001 -0.000006850 -0.000015183 0.000004596 0.000004109 0.000000173 -0.000000417 -0.000001473 0.000000123 0.000002660 -0.000001876 -0.000005398 -0.000002467 0.000000584 -0.000004453 -0.000008559 0.000004327 -0.000003082 0.000001837 -0.000001206 0.000000741 0.000000170 0.000001735 -0.000000034 -0.000000921 -0.000006102 -0.000002379 0.000000879 0.000002601 -0.000002964 -0.000005360 -0.000006551 0.000000499 -0.000001343 0.000002037 300.2261999999998 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,15,17,16,18,6,10,13,14,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s7;s10;s10;s3;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s6;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182508 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,15,17,16,18,6,10,13,14,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s7;s10;s10;s3;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s6;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8012.inp" -scrdir="/scratch/" chk=000182508-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 000182508 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000051 0.080086 0.026075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.637878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.7483231814 280 656 280 85 85 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 44 44 44 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 0 300.2261999999998 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,15,17,16,18,6,10,13,14,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s7;s10;s10;s3;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s6;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.315658 0.000000 2.355716 2.732378 0.000000 4.643844 2.343011 4.171586 0.000000 2.447074 2.435375 2.459735 2.462259 0.000000 2.833465 3.859257 3.845719 3.006960 1.573417 0.000000 3.134943 3.395578 3.521579 3.308127 1.519964 1.480474 0.000000 1.269740 3.061618 1.380858 3.717602 1.546473 2.606907 2.585624 0.000000 3.735306 1.281906 2.901590 1.380776 1.518622 2.715768 2.590410 2.620590 0.000000 4.101579 4.046055 4.257795 4.306826 2.733289 2.742527 1.346487 3.575849 3.545904 0.000000 4.734389 3.875465 4.183116 4.860941 3.412964 3.982503 2.503266 3.990501 3.871508 1.518165 0.000000 5.116197 5.497244 5.679995 5.403296 4.014279 3.489263 2.496377 4.854752 4.882191 1.518671 2.592045 0.000000 2.999850 3.938009 1.422041 5.515854 3.843717 5.121450 4.816259 2.523207 4.279210 5.431267 5.193693 6.797237 0.000000 6.011696 2.986260 5.270209 1.427698 3.848136 4.390621 4.613238 5.032239 2.536856 5.450639 5.830849 6.491461 6.534655 0.000000 4.397310 4.219393 2.423768 6.149311 4.842296 6.268884 5.817439 3.750683 4.916768 6.296797 5.765022 7.725845 1.422387 6.945265 0.000000 6.916861 4.382472 6.499530 2.428140 4.852111 5.013560 5.491550 6.089687 3.758766 6.358499 6.934792 7.187055 7.768599 1.421104 8.258108 0.000000 2.929180 5.203988 2.504485 6.488647 4.587624 5.571142 5.442997 3.065106 5.325100 6.077420 6.016070 7.281103 1.421399 7.614174 2.458296 8.750674 0.000000 6.719764 2.910492 5.489043 2.505278 4.578589 5.438017 5.370889 5.595552 3.080269 6.028144 6.058166 7.184976 6.626983 1.420052 6.744729 2.458589 7.860082 0.000000 5.398487 5.611168 3.725836 7.525085 6.180707 7.546338 7.119893 4.966717 6.314404 7.549710 6.964146 8.928025 2.455767 8.292324 1.408831 9.588439 2.836435 8.041147 0.000000 8.267926 5.382261 7.675937 3.730279 6.187816 6.412473 6.814014 7.393578 4.977568 7.589850 8.045323 8.393585 8.891319 2.454051 9.234578 1.408931 9.938817 2.837759 10.529344 0.000000 4.293072 6.376874 3.773052 7.801375 5.982564 6.980501 6.818326 4.471575 6.632977 7.368186 7.170693 8.548668 2.445150 8.854871 2.815934 10.011889 1.411976 8.989183 2.439979 11.146988 0.000000 8.103782 4.274170 6.846064 3.774188 5.974356 6.744476 6.715031 6.993365 4.486323 7.314584 7.306064 8.389300 7.919810 2.442023 7.919518 2.815174 9.169822 1.411813 9.152918 2.440381 10.245136 0.000000 5.365774 6.562107 4.261048 8.266410 6.672240 7.862992 7.561614 5.267186 7.066866 8.030263 7.599013 9.305408 2.840842 9.167821 2.449349 10.401151 2.462165 9.083555 1.415065 11.428003 1.413757 10.252333 0.000000 8.800297 5.346523 7.833780 4.262919 6.670300 7.172145 7.350996 7.792574 5.279488 8.017692 8.215892 8.942637 8.966006 2.836917 9.092243 2.447978 10.134649 2.461860 10.340525 1.414709 11.260686 1.413431 11.367962 0.000000 3.824173 4.226258 4.725568 2.745774 2.332240 1.098745 2.238138 3.558868 2.975991 3.350613 4.635225 3.873715 6.046091 3.970407 7.130394 4.317367 6.553181 5.187417 8.440944 5.701588 7.962057 6.377809 8.815491 6.607443 0.000000 2.348468 4.654084 4.015054 3.922959 2.238858 1.097541 2.224785 2.643557 3.571463 3.358594 4.613486 3.927465 5.101334 5.317435 6.388503 5.878254 5.265844 6.382764 7.556669 7.286981 6.640305 7.694914 7.674283 8.098994 1.848876 0.000000 4.939525 4.727519 4.501921 5.859490 4.133305 4.650961 3.213739 4.378766 4.783917 2.170218 1.107677 2.888652 5.276329 6.884637 5.837592 8.005100 5.934262 7.090763 6.892143 9.135656 6.972339 8.349920 7.409977 9.296628 5.421606 5.083272 0.000000 5.780581 4.307562 5.113733 5.195544 4.202684 4.693610 3.250548 4.974971 4.382130 2.172270 1.107524 2.848786 6.146500 5.960542 6.581794 7.008642 7.054288 6.076370 7.784186 7.997924 8.184010 7.197808 8.520271 8.088603 5.157962 5.442320 1.778304 0.000000 4.422589 2.982441 3.375853 4.397383 3.030315 4.012271 2.640452 3.473846 3.246976 2.183525 1.102146 3.537111 4.380675 5.317775 4.816338 6.552606 5.374601 5.391609 6.058844 7.631909 6.506503 6.666279 6.813233 7.688739 4.705764 4.678003 1.793708 1.790740 0.000000 6.097391 5.831233 6.426989 5.681634 4.696343 4.238039 3.226164 5.701259 5.294181 2.173977 2.877063 1.107816 7.591052 6.585089 8.405992 7.216683 8.195555 7.196857 9.639783 8.309355 9.458245 8.289301 10.125702 8.803508 4.420653 4.829749 3.278755 2.689497 3.865210 0.000000 5.368138 6.199474 6.008786 6.352992 4.692399 4.246329 3.228584 5.250062 5.688095 2.170275 2.861068 1.107638 6.960535 7.487676 7.888183 8.243928 7.309293 8.123318 8.984378 9.463280 8.484148 9.357145 9.261188 9.976155 4.779064 4.478968 2.715922 3.189621 3.877207 1.778211 0.000000 5.051646 5.883298 5.999093 5.384785 4.082819 3.143516 2.627113 4.969734 5.056765 2.183206 3.537121 1.102547 7.150355 6.515329 8.204574 7.037975 7.522604 7.396462 9.416647 8.286347 8.833091 8.588322 9.706741 8.996643 3.369996 3.445890 3.880218 3.862263 4.358550 1.794220 1.791761 0.000000 3.222863 1.846983 1.037866 3.706135 2.484915 4.037512 3.547362 2.039280 2.392763 4.191776 3.921137 5.693810 2.111581 4.636332 2.566821 5.960471 3.412181 4.661692 3.973019 7.048099 4.556687 5.995734 4.793642 7.071196 4.782889 4.461226 4.403797 4.698253 2.958582 6.289449 6.126499 6.108244 0.000000 4.508368 3.214854 4.566127 1.022225 2.529816 2.519426 3.225680 3.819094 2.040219 4.342973 5.187213 5.246313 5.912522 2.082257 6.723372 2.533501 6.710163 3.383784 8.077764 3.939665 8.065621 4.524266 8.681317 4.758317 1.988697 3.362244 6.147511 5.576491 4.890220 5.588679 6.219046 5.022067 4.305251 0.000000 4.894937 3.628901 2.626267 5.752203 4.786065 6.315518 5.760898 4.003914 4.551546 6.182882 5.517691 7.665107 2.183753 6.381980 1.097204 7.742659 3.450785 5.998957 2.176813 8.621009 3.913131 7.106979 3.443575 8.349299 7.085501 6.617718 5.719809 6.196641 4.475907 8.223162 7.919110 8.210774 2.312277 6.458900 0.000000 6.723980 4.887338 6.690425 2.635692 4.808509 4.638419 5.352955 6.065788 4.012674 6.297504 7.096407 6.977050 7.984383 2.187098 8.640454 1.098035 8.830163 3.453555 9.972419 2.174405 10.135333 3.913207 10.663622 3.441259 3.789152 5.408812 8.137381 7.238963 6.832131 7.065583 8.040816 6.664164 6.299417 2.290221 8.243369 0.000000 2.214573 5.434982 2.750577 6.374884 4.315064 5.023423 5.067646 2.780632 5.298649 5.776372 5.967415 6.847051 2.175256 7.610691 3.443742 8.645162 1.091413 8.047600 3.927791 9.908462 2.188300 9.395081 3.455896 10.253318 6.016382 4.540615 5.887182 7.051357 5.480494 7.833785 6.861509 6.955904 3.774697 6.432111 4.346965 8.590065 0.000000 6.352473 2.197504 4.820121 2.750212 4.299421 5.412451 5.125858 5.146470 2.797782 5.689332 5.491791 6.970335 5.879069 2.175242 5.863113 3.443843 7.188363 1.090846 7.145753 3.928536 8.258515 2.187591 8.255306 3.454951 5.378472 6.333923 6.460953 5.548584 4.699907 7.027859 7.817755 7.315897 3.897419 3.753451 5.045878 4.350361 7.484316 0.000000 6.431589 6.116569 4.592416 8.151329 7.004896 8.437540 7.941480 5.901926 6.967336 8.305594 7.582230 9.708334 3.445154 8.781655 2.169391 10.101764 3.932160 8.363995 1.095746 10.940285 3.436718 9.371307 2.182236 10.616242 9.295410 8.526468 7.516554 8.306626 6.631076 10.348454 9.772671 10.261365 4.651936 8.790339 2.498622 10.579275 5.023489 7.417677 0.000000 9.029032 6.415465 8.618298 4.596947 7.015513 7.057080 7.579852 8.240671 5.911091 8.369868 8.933080 9.052574 9.841502 3.443437 10.241484 2.169558 10.829414 3.933096 11.530467 1.095358 12.051441 3.436869 12.385010 2.182204 6.236928 7.879051 10.025669 8.869816 8.588976 8.941223 10.142456 8.846965 8.044902 4.620402 9.663784 2.494633 10.736700 5.023843 11.964485 0.000000 4.724680 7.335926 4.663977 8.605941 6.695755 7.524597 7.459402 5.152735 7.480139 8.013782 7.920971 9.083622 3.434109 9.715045 3.911963 10.813245 2.166166 9.939395 3.434907 11.985082 1.096038 11.209140 2.177626 12.174077 8.514293 7.042165 7.649950 8.968255 7.350957 10.049473 8.944415 9.295301 5.526667 8.775068 5.009155 10.856228 2.510265 9.253116 4.345871 12.850993 0.000000 8.765069 4.706175 7.272347 4.664214 6.682798 7.592888 7.425849 7.598150 5.168164 7.926426 7.724550 9.050339 8.237235 3.430937 8.049232 3.910849 9.550058 2.165467 9.208129 3.434794 10.534874 1.095684 10.396815 2.177189 7.314844 8.546573 8.725727 7.556061 7.018211 8.912557 9.970582 9.350472 6.351268 5.495438 7.144709 5.008882 9.885807 2.509106 9.299156 4.345545 11.541734 0.000000 6.381269 7.616257 5.356211 9.341626 7.765010 8.936026 8.636329 6.347493 8.151795 9.070987 8.597927 10.318247 3.936143 10.213408 3.442538 11.443228 3.453170 10.085751 2.183568 12.441856 2.183582 11.215627 1.095304 12.344929 9.893583 8.709958 8.346105 9.504649 7.825445 11.142319 10.220566 10.730064 5.868318 9.759889 4.349265 11.717131 4.361385 9.242951 2.519239 13.398182 2.514265 11.311626 0.000000 9.883705 6.361458 8.866882 5.357802 7.762298 8.256299 8.425405 8.870431 6.359798 9.051783 9.204870 9.944216 9.960706 3.931924 10.011496 3.440849 11.147139 3.452446 11.221416 2.182352 12.237444 2.182848 12.285513 1.095011 7.664409 9.182157 10.285268 9.014648 8.678249 9.746514 10.982275 10.005823 8.080258 5.832614 9.228614 4.345833 11.297750 4.359969 11.432284 2.518476 13.162727 2.513539 13.236865 0.000000 C20H20N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,15,17,16,18,6,10,13,14,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s3s5;s2s4s5;s7;s10;s10;s3;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s6;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3078410 0.1303440 0.1047897 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= 17020 NPrTT= 87300 LenC2= 14218 LenP2D= 43829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.68D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1032.22371369959 -1032.04006447023 0.183649229353 -1032.52974156453 -0.489677094295 -1032.60188052929 -0.072138964763 -1032.69774803942 -0.095867510123 -1032.70798966338 -0.010241623965 -1032.70964706685 -0.001657403466 -1032.70986131162 -0.000214244775 -1032.70991115495 -0.000049843328 -1032.71014061431 -0.000229459358 -1032.71014837786 -0.000007763551 -1032.71014531957 0.000003058291 -1032.71014902660 -0.000003707036 -1032.71014915419 -0.000000127584 -1032.71014916071 -0.000000006518 -1032.71014916084 -0.000000000134 -1032.71014916087 -0.000000000026 -1032.71014916 17 1.027473199525e+03 -6.183245564142e+03 2.233313892275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 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= 710000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.78D+02 1.32D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.27D+02 1.86D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.95D-01 6.92D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.43D-04 8.19D-04. 96 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.12D-08 1.76D-05. 11 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.77D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.12D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.606 -2.448 238.506 8.904 -31.198 195.200 521.962 -4.808 407.518 23.715 -114.225 418.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6286.300S 2017-10-17T03:35:56.000+02:00 -18.76083 -18.73765 -14.06232 -14.02973 -10.03047 -10.00908 -9.96738 -9.95097 -9.94709 -9.92910 -9.92716 -9.92683 -9.92222 -9.91940 -9.91545 -9.91347 -9.91030 -9.90255 -9.90216 -9.89927 -9.89707 -9.89696 -9.89304 -9.89237 -0.97334 -0.94959 -0.88347 -0.85586 -0.81551 -0.78135 -0.76358 -0.72696 -0.69425 -0.68744 -0.67852 -0.66947 -0.63132 -0.62355 -0.59443 -0.58467 -0.57311 -0.55897 -0.54776 -0.52602 -0.51555 -0.50665 -0.49088 -0.47795 -0.46759 -0.44775 -0.43194 -0.42447 -0.41072 -0.40398 -0.39873 -0.39712 -0.39193 -0.38656 -0.38478 -0.38185 -0.38101 -0.37561 -0.37045 -0.36560 -0.34839 -0.34526 -0.34317 -0.33848 -0.33043 -0.32381 -0.32152 -0.31493 -0.31315 -0.29694 -0.29446 -0.28550 -0.27134 -0.25814 -0.23722 -0.23380 -0.22437 -0.21987 -0.21081 -0.20079 -0.18973 -0.07127 -0.05038 -0.04832 -0.03106 -0.02641 -0.01402 0.00600 0.03462 0.05931 0.08394 0.08557 0.09010 0.09470 0.10212 0.11128 0.11464 0.11780 0.12359 0.12707 0.13376 0.13479 0.13818 0.13998 0.14300 0.14652 0.15250 0.15712 0.16478 0.16843 0.17206 0.17847 0.18265 0.18642 0.19045 0.19700 0.20262 0.20864 0.21230 0.21477 0.22124 0.22757 0.23598 0.24090 0.25078 0.25416 0.26097 0.26204 0.26831 0.27017 0.27138 0.27807 0.28444 0.29062 0.29525 0.30031 0.30124 0.31032 0.31733 0.32179 0.32501 0.33064 0.33690 0.34006 0.34783 0.34982 0.35329 0.35826 0.36174 0.36558 0.37011 0.37426 0.37550 0.37701 0.38787 0.39240 0.39369 0.39441 0.40057 0.40408 0.40965 0.41212 0.41807 0.42335 0.42660 0.43443 0.44374 0.44557 0.45991 0.46577 0.47157 0.47689 0.47777 0.48425 0.48768 0.48905 0.49914 0.50121 0.52167 0.53018 0.54485 0.56339 0.57381 0.58349 0.59448 0.60226 0.60289 0.61246 0.61441 0.62871 0.63505 0.63965 0.64490 0.65072 0.66614 0.69474 0.70293 0.71214 0.72200 0.74090 0.77164 0.78617 0.81504 0.82933 0.84520 0.86440 0.86609 0.88852 0.90124 0.90926 0.91341 0.91606 0.92646 0.93780 0.95230 0.96400 0.97528 0.98855 0.99986 1.01323 1.01922 1.02801 1.03472 1.04790 1.05515 1.07259 1.07905 1.08823 1.10124 1.11363 1.13478 1.13836 1.15089 1.17329 1.17917 1.18501 1.20934 1.23045 1.23448 1.27447 1.28539 1.29959 1.31300 1.33391 1.35822 1.39376 1.44221 1.47406 1.49608 1.50475 1.72703 1.75306 22.27836 22.30308 22.37782 22.52763 22.54010 22.54350 22.55331 22.55616 22.56532 22.59007 22.61141 22.62221 22.63989 22.64404 22.66065 22.66941 22.68524 22.75993 22.77718 22.78159 31.49085 31.53497 41.55528 41.56816 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 O O N N C C 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 -0.261108 -0.318438 -0.458231 -0.423374 -0.155804 -0.579319 0.126733 0.164630 0.188921 0.225689 -0.787635 -0.780508 0.479886 0.489164 -0.450875 -0.452469 -0.350352 -0.342931 -0.197625 -0.196542 -0.215987 -0.214217 -0.256812 -0.251088 0.210943 0.302964 0.226078 0.220018 0.252214 0.222101 0.226697 0.239063 0.372525 0.312712 0.233627 0.221547 0.303566 0.309471 0.224199 0.229323 0.223923 0.229170 0.226407 0.231747 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 N N C C C C C C C C C C C C C C C C C C C C -0.261108 -0.318438 -0.085706 -0.110662 -0.155804 -0.065412 0.126733 0.164630 0.188921 0.225689 -0.089325 -0.092647 0.479886 0.489164 -0.217248 -0.230922 -0.046786 -0.033460 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