Gaussian 09 GINC-KIMIK2031 CBGUSER 000291693 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2351999999998 0 1 AuxInfo=1/0/N:21,19,16,23,18,15,20,12,13,11,22,17,14,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,11.3,12.3,15.2,16.2,17.2/rA:42SOOOONN2N2N2NCCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3s11;s2s12;s2s6s11;s4s13;s5s15;s6s8;s6s7;s1;s7s17;s19;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s3;s18;s19;s19;s4;s21;s21;s21;s5;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29952.inp" -scrdir="/scratch/" chk=000291693.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 000291693 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 32 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 21 21 21 23 11 19 13 14 12 31 15 35 16 39 14 17 18 18 20 17 23 22 23 22 41 42 12 14 24 13 25 15 26 27 16 28 29 30 20 32 21 33 34 22 36 37 38 40 1.8094 1.8293 1.4519 1.4325 1.418 0.9957 1.4343 0.9936 1.4278 0.9853 1.4811 1.4035 1.4401 1.3341 1.4061 1.3713 1.3614 1.3819 1.37 1.3688 1.0082 1.0084 1.5437 1.5417 1.1142 1.5559 1.1152 1.543 1.1109 1.1256 1.5391 1.113 1.1097 1.1049 1.4394 1.0796 1.5121 1.1091 1.1054 1.4277 1.1001 1.0993 1.1003 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 12 15 16 14 14 17 18 17 22 22 22 41 1 1 1 12 12 14 3 3 3 11 11 13 2 2 2 12 12 15 2 2 2 6 6 11 4 4 4 13 13 16 5 5 5 15 15 29 6 6 8 6 6 7 1 1 1 21 21 33 7 7 17 19 19 19 36 36 37 9 9 10 8 8 9 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 19 14 31 35 39 17 18 18 20 23 23 41 42 42 12 14 24 14 24 24 11 13 25 13 25 25 12 15 26 15 26 26 6 11 27 11 27 27 13 16 28 16 28 28 15 29 30 29 30 30 8 20 20 7 32 32 21 33 34 33 34 34 17 22 22 36 37 38 37 38 38 10 20 20 9 40 40 102.7166 111.2415 112.1023 110.0151 109.5024 125.3949 128.6449 105.7535 105.8683 113.454 118.81 120.7227 120.2856 118.7907 111.3846 106.5125 109.6492 106.1412 111.0625 111.9738 113.9171 112.41 101.6681 105.1745 112.2705 111.6329 106.9729 105.6782 106.76 114.3995 111.3929 111.0918 107.7294 107.2222 104.6239 111.1373 108.6564 116.9182 108.2156 104.7861 109.717 111.8225 111.5203 110.5237 109.6233 103.7686 109.7795 111.2028 111.467 110.724 129.5899 105.8158 124.5844 112.4108 121.3675 126.2217 105.7688 109.5488 110.1406 111.9503 111.6816 107.7483 110.1356 132.9883 116.8758 112.5069 112.6159 110.7379 107.261 106.6795 106.6763 118.5453 118.8215 122.6297 127.4526 116.7768 115.7705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 19 19 19 11 11 11 14 14 14 13 13 13 31 31 31 35 35 35 39 39 39 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 18 18 23 23 17 17 23 23 22 22 41 41 42 42 1 1 1 14 14 14 24 24 24 1 1 1 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 2 2 2 12 12 12 26 26 26 4 4 4 13 13 13 28 28 28 6 6 8 8 1 1 1 33 33 33 34 34 34 7 7 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 11 11 11 19 19 19 13 13 13 14 14 14 12 12 12 15 15 15 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 20 20 17 17 23 23 22 22 23 23 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 12 14 24 21 33 34 12 15 26 6 11 27 11 13 25 13 16 28 15 29 30 2 11 27 2 11 27 8 20 8 20 7 32 7 32 6 32 17 22 6 20 9 40 10 20 8 40 9 20 9 20 3 13 25 3 13 25 3 13 25 2 6 27 2 6 27 2 6 27 2 15 26 2 15 26 2 15 26 4 16 28 4 16 28 4 16 28 5 29 30 5 29 30 5 29 30 7 22 7 22 36 37 38 36 37 38 36 37 38 9 10 9 10 77.0531 -167.6386 -46.2891 -178.99 -58.163 60.1818 17.2489 139.5431 -102.1054 100.7951 -18.9049 -143.7053 51.425 -68.0884 172.4167 66.2887 -174.2648 -55.5936 -63.3535 177.7847 59.4058 112.8915 -129.9233 0.0797 -61.1231 56.062 -173.9349 4.7619 -176.3637 179.9078 -1.2179 176.1878 -3.722 1.2548 -178.6551 -0.7054 179.1992 -0.1065 -179.8929 179.1385 0.4541 -0.2073 179.7191 -179.0996 0.2347 -0.1315 179.9415 -2.5957 178.0968 -177.3826 3.3099 -10.4846 113.0467 -125.3632 -126.0217 -2.4904 119.0997 112.0483 -124.4205 -2.8304 -106.1383 136.3678 10.8512 12.6592 -104.8348 129.6487 134.0061 16.5122 -109.0044 116.1477 -0.5125 -127.5328 -8.3392 -124.9994 107.9802 -130.3438 112.996 -14.0244 179.4061 64.4963 -59.8265 -63.1904 -178.1002 57.577 63.9848 -50.925 -175.2478 77.963 -167.8738 -43.7898 -165.0396 -50.8764 73.2076 -40.1616 74.0016 -161.9144 0.867 -179.3081 179.8134 -0.3618 -60.4026 60.9672 -179.6834 -179.6562 -58.2864 61.063 59.4189 -179.2113 -59.8618 179.7657 -0.9287 -0.0095 179.2961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13680 LenP2D= 42122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.44D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00270 0.00360 0.00493 0.00595 0.00616 0.00680 0.00906 0.01070 0.01147 0.01529 0.01674 0.01697 0.01708 0.01838 0.01865 0.01957 0.02067 0.02094 0.02104 0.02131 0.02283 0.03248 0.03725 0.04267 0.04319 0.04690 0.04754 0.04926 0.05078 0.05186 0.05231 0.05428 0.05464 0.05592 0.05827 0.05833 0.06175 0.06299 0.06526 0.07304 0.07572 0.08014 0.08286 0.11088 0.11249 0.11477 0.13532 0.13715 0.14166 0.15187 0.15748 0.15957 0.15998 0.16000 0.16001 0.16005 0.16035 0.16079 0.16240 0.17403 0.18140 0.18928 0.19286 0.19585 0.20498 0.22164 0.22542 0.23181 0.23321 0.23614 0.24397 0.24764 0.24996 0.24999 0.25049 0.25190 0.26049 0.27316 0.27916 0.29018 0.31053 0.31250 0.32001 0.32155 0.32321 0.32488 0.32589 0.32655 0.33075 0.33088 0.33201 0.33433 0.33576 0.33660 0.33740 0.34015 0.34973 0.35361 0.35790 0.36040 0.37298 0.38714 0.40237 0.40902 0.41220 0.42232 0.42637 0.44675 0.46204 0.46261 0.46862 0.48873 0.49208 0.49443 0.50263 0.50947 0.51228 0.51863 0.55509 RFO step: Lambda=-2.91896129D-07. 1 2 3 0.00162934 0.00000125 0.00000000 0.00000069 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.60111 3.61088 2.81425 2.76330 2.76723 1.90390 2.78424 1.88851 2.76069 1.87953 2.78975 2.65504 2.66527 2.53933 2.66322 2.57320 2.58491 2.59999 2.58646 2.58489 1.92384 1.92323 2.97797 2.92751 2.08035 2.96933 2.08379 2.90753 2.09646 2.08265 2.90147 2.09730 2.08085 2.10216 2.68149 2.05555 2.89819 2.08350 2.08446 2.69692 2.08663 2.08655 2.08867 2.06695 1.72178 1.88773 1.86605 1.85021 1.84830 2.15558 2.27517 1.85096 1.81783 1.94728 2.06882 2.07550 2.09524 2.11231 1.95459 1.90283 1.85584 1.82977 1.96561 1.95640 1.98387 1.98525 1.81921 1.82446 1.92569 1.92756 1.85530 1.88639 1.90002 1.99755 1.91423 1.90760 1.96975 1.83716 1.86295 1.96571 1.83871 1.99016 1.90799 1.83573 1.93448 1.97037 1.90641 1.90833 1.91842 1.86447 1.93812 1.93170 1.90298 1.90814 2.23160 1.83976 2.21169 1.97683 2.14195 2.16440 1.90388 1.87234 1.86635 1.95343 1.94815 1.91601 1.93938 2.31317 2.03064 1.94601 1.94642 1.91281 1.89042 1.88231 1.88368 2.07476 2.07243 2.13599 2.23546 2.02832 2.01941 1.62155 -2.64483 -0.53231 -3.04407 -0.92484 1.12976 0.45510 2.60724 -1.60572 1.54986 -0.60067 -2.72160 0.52985 -1.55552 2.62723 1.14408 -3.01880 -0.95825 -0.83012 -2.92678 1.27710 1.84837 -2.35743 -0.17785 -1.22627 0.85111 3.03069 0.06380 -3.09433 -3.13086 -0.00581 3.08953 -0.05380 0.00601 -3.13732 -0.00338 3.13997 -0.00055 3.13817 3.12977 0.00808 -0.00169 3.13987 -3.13961 0.00070 -0.00244 3.13919 -0.00830 3.13463 -3.13191 0.01102 -0.33467 1.84000 -2.37078 -2.39549 -0.22082 1.85158 1.75604 -2.35248 -0.28008 -1.59708 2.53299 0.43880 0.49856 -1.65455 2.53445 2.63621 0.48310 -1.61109 2.04810 -0.03274 -2.18368 -0.12569 -2.20653 1.92572 -2.19682 2.00553 -0.14542 -3.04860 1.19787 -0.92919 -0.98531 -3.02203 1.13409 1.16920 -0.86752 -2.99458 0.98368 3.03907 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-0.00001 -0.00004 0.00005 0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00005 0.00006 0.00012 0.00015 0.00016 0.00014 -0.00001 0.00018 0.00002 3.60123 3.61102 2.81399 2.76367 2.76738 1.90384 2.78424 1.88845 2.76074 1.87937 2.78961 2.65516 2.66532 2.53932 2.66319 2.57312 2.58486 2.59996 2.58639 2.58491 1.92380 1.92323 2.97735 2.92748 2.08039 2.96936 2.08389 2.90752 2.09651 2.08251 2.90135 2.09718 2.08088 2.10198 2.68151 2.05552 2.89805 2.08356 2.08442 2.69689 2.08661 2.08651 2.08867 2.06696 1.72188 1.88800 1.86582 1.85080 1.84882 2.15578 2.27502 1.85090 1.81779 1.94728 2.06883 2.07558 2.09525 2.11221 1.95458 1.90275 1.85561 1.82996 1.96564 1.95649 1.98382 1.98501 1.81877 1.82457 1.92599 1.92791 1.85531 1.88650 1.90013 1.99740 1.91453 1.90724 1.96986 1.83697 1.86271 1.96573 1.83875 1.99042 1.90779 1.83571 1.93455 1.97063 1.90637 1.90827 1.91844 1.86433 1.93822 1.93199 1.90267 1.90819 2.23163 1.83972 2.21171 1.97690 2.14203 2.16425 1.90373 1.87241 1.86657 1.95332 1.94816 1.91599 1.93944 2.31313 2.03061 1.94598 1.94652 1.91302 1.89041 1.88219 1.88353 2.07474 2.07244 2.13601 2.23547 2.02829 2.01943 1.62062 -2.64558 -0.53312 -3.04348 -0.92442 1.13030 0.45404 2.60606 -1.60720 1.55054 -0.59995 -2.72096 0.53112 -1.55418 2.62856 1.14343 -3.01928 -0.95878 -0.83140 -2.92834 1.27551 1.84902 -2.35694 -0.17699 -1.22563 0.85159 3.03154 0.06379 -3.09429 -3.13087 -0.00576 3.08947 -0.05379 0.00594 -3.13733 -0.00332 3.13997 -0.00058 3.13818 3.12947 0.00771 -0.00109 3.13941 -3.13946 0.00070 -0.00288 3.13979 -0.00840 3.13468 -3.13208 0.01101 -0.33507 1.83935 -2.37081 -2.39591 -0.22149 1.85154 1.75536 -2.35341 -0.28038 -1.59719 2.53288 0.43842 0.49851 -1.65461 2.53412 2.63638 0.48326 -1.61120 2.04899 -0.03191 -2.18250 -0.12467 -2.20556 1.92702 -2.19640 2.00589 -0.14470 -3.04966 1.19682 -0.93030 -0.98638 -3.02308 1.13298 1.16815 -0.86856 -2.99569 0.98514 3.04054 -1.14308 3.06410 -1.16368 0.93589 -1.09303 0.96238 3.06195 0.00410 -3.13516 3.12945 -0.00980 -1.03619 1.07954 -3.11891 -3.10529 -0.98956 1.09517 1.02256 3.13829 -1.06016 -3.13378 0.00633 0.00486 -3.13822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000024 0.008199 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.533314e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 21 21 21 23 11 19 13 14 12 31 15 35 16 39 14 17 18 18 20 17 23 22 23 22 41 42 12 14 24 13 25 15 26 27 16 28 29 30 20 32 21 33 34 22 36 37 38 40 1.9056 1.9108 1.4892 1.4623 1.4644 1.0075 1.4734 0.9994 1.4609 0.9946 1.4763 1.405 1.4104 1.3438 1.4093 1.3617 1.3679 1.3759 1.3687 1.3679 1.0181 1.0177 1.5759 1.5492 1.1009 1.5713 1.1027 1.5386 1.1094 1.1021 1.5354 1.1098 1.1011 1.1124 1.419 1.0877 1.5337 1.1025 1.103 1.4272 1.1042 1.1042 1.1053 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 11 13 12 15 16 14 14 17 18 17 22 22 22 41 1 1 1 12 12 14 3 3 3 11 11 13 2 2 2 12 12 15 2 2 2 6 6 11 4 4 4 13 13 16 5 5 5 15 15 29 6 6 8 6 6 7 1 1 1 21 21 33 7 7 17 19 19 19 36 36 37 9 9 10 8 8 9 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 19 14 31 35 39 17 18 18 20 23 23 41 42 42 12 14 24 14 24 24 11 13 25 13 25 25 12 15 26 15 26 26 6 11 27 11 27 27 13 16 28 16 28 28 15 29 30 29 30 30 8 20 20 7 32 32 21 33 34 33 34 34 17 22 22 36 37 38 37 38 38 10 20 20 9 40 40 98.6506 108.1591 106.9169 106.0093 105.9 123.5054 130.3575 106.0523 104.1541 111.5711 118.5349 118.9174 120.0482 121.0262 111.9896 109.0243 106.3316 104.8382 112.6211 112.0936 113.6675 113.7467 104.2328 104.5337 110.3337 110.441 106.301 108.0823 108.8629 114.4513 109.6774 109.2973 112.8586 105.2614 106.739 112.6268 105.3505 114.0277 109.3197 105.1796 110.8374 112.894 109.2293 109.3392 109.9172 106.8264 111.0462 110.6782 109.0327 109.3284 127.8614 105.4104 126.7208 113.264 122.7247 124.0112 109.0841 107.277 106.9339 111.9233 111.621 109.7792 111.118 132.5348 116.347 111.498 111.5218 109.596 108.313 107.8483 107.9269 118.8749 118.7417 122.3833 128.0825 116.2139 115.7036 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 19 19 19 11 11 11 14 14 14 13 13 13 31 31 31 35 35 35 39 39 39 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 18 18 23 23 17 17 23 23 22 22 41 41 42 42 1 1 1 14 14 14 24 24 24 1 1 1 12 12 12 24 24 24 3 3 3 11 11 11 25 25 25 2 2 2 12 12 12 26 26 26 4 4 4 13 13 13 28 28 28 6 6 8 8 1 1 1 33 33 33 34 34 34 7 7 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 11 11 11 19 19 19 13 13 13 14 14 14 12 12 12 15 15 15 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 20 20 17 17 23 23 22 22 23 23 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 12 14 24 21 33 34 12 15 26 6 11 27 11 13 25 13 16 28 15 29 30 2 11 27 2 11 27 8 20 8 20 7 32 7 32 6 32 17 22 6 20 9 40 10 20 8 40 9 20 9 20 3 13 25 3 13 25 3 13 25 2 6 27 2 6 27 2 6 27 2 15 26 2 15 26 2 15 26 4 16 28 4 16 28 4 16 28 5 29 30 5 29 30 5 29 30 7 22 7 22 36 37 38 36 37 38 36 37 38 9 10 9 92.9078 -151.5373 -30.4989 -174.4121 -52.9892 64.7305 26.0756 149.384 -92.001 88.8002 -34.4161 -155.9362 30.358 -89.1249 150.5292 65.5512 -172.9648 -54.9039 -47.5623 -167.6922 73.1727 105.904 -135.071 -10.1902 -70.2602 48.7647 173.6456 3.6556 -177.2923 -179.3851 -0.3329 177.017 -3.0827 0.3446 -179.7552 -0.1939 179.9073 -0.0312 179.804 179.3228 0.4629 -0.0967 179.901 -179.8862 0.0401 -0.14 179.8622 -0.4754 179.6011 -179.4452 0.6312 -19.175 105.4245 -135.8355 -137.2515 -12.6521 106.0879 100.6134 -134.7872 -16.0472 -91.506 145.1298 25.1415 28.5656 -94.7987 145.2131 151.0438 27.6795 -92.3087 117.3477 -1.8756 -125.1157 -7.2013 -126.4246 110.3354 -125.8685 114.9082 -8.3319 -174.6718 68.633 -53.2386 -56.4543 -173.1495 64.9789 66.9902 -49.705 -171.5767 56.3606 174.1257 -65.5806 175.4835 -66.7515 53.5422 -62.7068 55.0583 175.352 0.2353 -179.6292 179.3017 -0.5628 -59.3661 61.8545 -178.6993 -177.9212 -56.7006 62.7456 58.5812 179.8018 -60.752 -179.5604 0.3632 0.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2351999999998 AuxInfo=1/0/N:21,19,16,23,18,15,20,12,13,11,22,17,14,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,11.3,12.3,15.2,16.2,17.2/rA:42SOOOONN2N2N2NCCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3s11;s2s12;s2s6s11;s4s13;s5s15;s6s8;s6s7;s1;s7s17;s19;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s3;s18;s19;s19;s4;s21;s21;s21;s5;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.514483 0.000000 2.818297 3.406315 0.000000 5.158141 3.647035 2.765257 0.000000 6.402475 4.074971 4.998507 2.939491 0.000000 3.885220 2.353259 4.686187 5.627639 6.375800 0.000000 5.980761 4.244952 6.382075 6.985891 7.862823 2.306191 0.000000 4.929667 4.055395 6.644334 7.678134 7.741131 2.510654 3.646630 0.000000 7.187130 6.053916 8.730978 9.596113 9.648088 4.126650 3.785944 2.449231 0.000000 8.292701 6.797505 9.294155 9.942763 10.333577 4.720795 3.127094 4.234424 2.364599 0.000000 1.809355 2.395092 2.483637 4.406246 5.895452 2.493427 4.404003 4.330804 6.355537 7.052366 0.000000 2.773728 2.418168 1.417980 3.010121 5.019302 3.380932 4.971558 5.551633 7.487305 7.917471 1.543681 0.000000 3.726931 1.451853 2.472578 2.412811 3.781780 3.215944 4.749251 5.334092 7.213409 7.639181 2.461941 1.555894 0.000000 2.690010 1.432481 3.552316 4.685279 5.431144 1.481099 3.736858 3.140297 5.260655 6.156101 1.541669 2.466356 2.380517 0.000000 4.402444 2.387328 2.735517 1.434334 2.425565 4.596974 6.193198 6.426315 8.421210 8.985116 3.652660 2.604796 1.542960 3.565040 0.000000 5.681883 2.926210 4.271159 2.356453 1.427797 5.132417 6.490379 6.733095 8.543094 9.062889 4.847507 3.962511 2.552456 4.337050 1.539080 0.000000 4.757376 3.440831 6.001685 6.930713 7.327721 1.403491 2.332861 1.371317 2.745596 3.724231 3.689230 4.749041 4.525045 2.563485 5.802108 6.152096 0.000000 4.864848 3.094817 5.056372 5.730945 6.795397 1.440065 1.334106 3.617640 4.543037 4.373783 3.185740 3.643054 3.467836 2.632750 4.955054 5.421818 2.267386 0.000000 1.829296 5.009632 3.105356 5.850196 7.661567 5.134641 6.889084 6.364732 8.410032 9.277142 2.842054 3.435265 4.819973 4.188715 5.497302 6.946965 6.058366 5.800676 0.000000 5.941833 4.412783 6.887437 7.645712 8.170390 2.267746 1.406094 2.488573 2.418789 2.453522 4.648168 5.529988 5.280448 3.708737 6.648328 6.894437 1.439353 2.186954 7.040062 0.000000 2.671397 6.116917 4.171497 6.827715 8.410402 6.371524 8.242514 7.232250 9.351966 10.446442 4.163025 4.757142 6.029072 5.326427 6.469975 7.897731 7.158290 7.186269 1.512148 8.245876 0.000000 7.086033 5.684214 8.263210 9.019785 9.333734 3.601676 2.598698 2.866820 1.381936 1.368839 5.955798 6.927601 6.654709 4.964934 7.969418 8.108921 2.442985 3.598551 8.191522 1.427743 9.304433 0.000000 6.215431 5.330149 7.983614 8.961155 8.899936 3.648734 4.112763 1.361365 1.370045 3.611578 5.630200 6.854073 6.605233 4.475362 7.707259 7.897002 2.284710 4.480098 7.566527 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6.249224 5.502673 6.735233 8.165054 7.366513 7.242056 1.533655 8.392122 0.000000 7.324706 5.717810 8.244301 8.912843 9.551045 3.580312 2.596604 2.872675 1.375857 1.367864 5.981871 6.816477 6.546426 4.921094 7.920348 8.109344 2.418216 3.584505 8.154111 1.427150 9.477191 0.000000 6.453996 5.233999 8.057859 8.897377 9.225265 3.620279 4.102685 1.367878 1.368698 3.605333 5.643115 6.778009 6.461679 4.402420 7.663792 7.873879 2.257180 4.443104 7.548524 2.716377 8.637553 2.359118 0.000000 2.454212 3.326037 3.166504 5.230777 7.083747 2.615810 4.131635 4.427040 6.216477 6.734032 1.100875 2.242735 3.354593 2.212411 4.657189 5.876647 3.712557 3.015126 2.740151 4.451183 4.251209 5.729658 5.620804 0.000000 3.735682 3.237175 2.038203 3.344830 5.654789 3.501437 4.526819 5.888848 7.533892 7.597620 2.215169 1.102696 2.212502 3.117607 3.312608 4.559546 4.894055 3.256049 4.134666 5.354193 5.527461 6.777355 7.100069 2.399670 0.000000 4.701272 2.125303 3.304936 2.759756 4.071664 3.169404 4.180771 5.351340 6.922319 7.055321 3.162731 2.207649 1.109401 2.905397 2.173990 2.728380 4.402766 3.032782 5.829769 4.864418 7.145175 6.217395 6.501021 3.796370 2.334883 0.000000 2.799142 2.069095 4.415780 5.574541 6.299583 2.062857 4.332150 2.543420 4.931038 6.249175 2.237163 3.408737 3.298230 1.102089 4.351123 5.058658 2.553619 3.427028 4.353266 3.911967 5.446885 4.947629 3.905104 2.820296 4.144165 3.903473 0.000000 3.897083 2.631773 2.762943 2.136788 2.725246 4.950735 6.786329 6.467864 8.638232 9.436845 3.684207 2.898573 2.173437 3.744782 1.109842 2.172049 6.076563 5.531706 5.369509 7.063665 6.150211 8.337698 7.781081 4.738847 3.817366 3.085712 4.204813 0.000000 5.658971 2.789318 4.866290 3.366578 2.068344 4.987589 6.457475 6.126416 7.946256 8.687569 4.974939 4.364178 2.877849 4.245582 2.182649 1.101138 5.781922 5.496905 7.334304 6.599852 8.274276 7.681457 7.222512 5.971928 5.061526 3.132420 4.626860 2.484822 0.000000 6.310155 3.397535 4.743052 2.666058 2.130472 5.180451 6.148022 6.839135 8.384284 8.636533 5.225438 4.198534 2.752640 4.738876 2.169993 1.112413 6.149884 5.216477 7.701941 6.653662 8.799396 7.828507 7.903327 6.066570 4.534834 2.450898 5.451687 3.087258 1.805775 0.000000 2.251899 3.528998 1.007502 3.293901 5.240858 4.860496 6.694747 6.596685 8.791659 9.506887 2.514764 2.004492 2.944279 3.635103 3.080513 4.589070 6.115597 5.362775 2.970121 7.079013 3.783564 8.421699 7.954850 3.244002 2.825033 3.896122 4.142198 2.672116 4.961709 5.188815 0.000000 4.995786 3.386775 4.345780 4.978113 6.594028 2.197996 2.150363 4.583703 5.600387 5.264653 3.091249 2.960848 3.068354 2.962357 4.535132 5.216805 3.290755 1.087750 5.595763 3.228012 7.112564 4.615406 5.515482 2.939532 2.453806 2.526087 3.956739 5.224363 5.416494 4.852176 4.932702 0.000000 2.473478 5.135235 2.879990 5.602359 7.794045 5.293606 6.817894 6.870746 8.824572 9.430811 2.940183 3.305046 4.785364 4.448990 5.475197 6.975441 6.381274 5.666261 1.102540 7.193090 2.197805 8.435554 8.094794 2.748890 3.540947 5.499586 4.825318 5.214327 7.274264 7.399605 2.621911 5.309153 0.000000 2.468942 5.335313 4.221685 6.840241 8.755461 4.897502 6.416058 5.946792 7.789283 8.596612 3.051125 4.127304 5.440678 4.248286 6.389494 7.768759 5.662513 5.466603 1.103050 6.509161 2.194420 7.567815 7.035673 2.543461 4.405315 6.120628 4.320605 6.102344 7.843372 8.182136 3.852934 5.433111 1.804272 0.000000 4.638666 3.949318 1.937729 0.999356 3.625890 5.633372 6.990973 7.723269 9.671431 9.990266 4.060532 2.609197 2.641018 4.721201 1.995409 3.251279 6.985789 5.702049 5.394378 7.677989 6.281287 9.077188 9.030701 4.796833 2.950852 3.116077 5.527736 2.334228 4.119728 3.591211 2.572262 4.983739 4.777724 6.154519 0.000000 2.999157 6.429574 5.229900 7.718814 9.248932 6.674459 8.562764 7.239064 9.354817 10.588172 4.651531 5.604614 6.695883 5.639681 7.200911 8.543532 7.334699 7.543954 2.193753 8.441900 1.104199 9.417396 8.339764 4.651659 6.215898 7.626463 5.365883 6.538597 8.514735 9.229369 4.443341 7.565911 3.118365 2.550783 7.006704 0.000000 3.022807 6.286755 4.243003 6.672476 8.375664 6.981242 8.873765 8.025456 10.238673 11.279252 4.593190 5.047330 6.197229 5.808372 6.431106 7.857586 7.911982 7.698173 2.194017 8.986237 1.104153 10.132915 9.258638 4.772735 5.648494 7.156994 5.796337 5.749734 8.022506 8.569164 3.457550 7.485917 2.543985 3.116560 5.859243 1.790133 0.000000 3.808014 7.156285 5.162117 7.819818 9.765853 7.266870 8.888300 8.256637 10.227907 11.130398 5.062582 5.728918 7.082508 6.363738 7.614586 9.084347 8.093661 7.852215 2.170430 9.017113 1.105276 10.081833 9.370225 4.840910 6.082143 7.909715 6.366893 7.094513 9.256023 9.664551 4.589899 7.671282 2.553190 2.536156 6.967154 1.785782 1.786637 0.000000 6.687336 4.764983 4.752584 2.232550 0.994606 6.956947 8.256926 8.611212 10.467119 10.906834 6.166207 4.957079 3.934694 6.106346 2.495349 1.979796 8.058215 7.146255 7.967265 8.760746 8.745656 10.003641 9.804144 7.111521 5.446189 4.143945 6.714519 2.848286 2.864819 2.442747 5.048274 6.645664 7.582560 8.716844 3.080037 9.252139 8.222606 9.595777 0.000000 6.907851 5.898945 8.762912 9.629737 9.785838 4.546448 5.195607 2.095051 2.090047 4.451209 6.353169 7.560502 7.226348 5.115496 8.328591 8.499507 3.252999 5.483353 8.046635 3.809776 8.996880 3.326635 1.093785 6.384822 7.977760 7.362100 4.432351 8.334834 7.757153 8.619934 8.556946 6.541406 8.698434 7.541883 9.762413 8.573439 9.614770 9.750594 10.421318 0.000000 9.347375 7.715916 10.193560 10.760754 11.337063 5.593744 4.129060 4.793761 2.543970 1.018052 7.979888 8.751890 8.469893 6.971721 9.831301 9.908651 4.480765 5.356067 10.056650 3.358943 11.377701 2.062576 3.905201 7.636471 8.593919 8.014868 7.003562 10.319178 9.484581 9.507875 10.427346 6.277703 10.313994 9.384645 10.962889 11.304113 12.089477 11.907452 11.795451 4.559265 0.000000 8.700680 6.959818 9.105424 9.598384 10.429940 4.801376 2.831248 4.851181 3.288066 1.017729 7.110430 7.660408 7.442469 6.270667 8.843067 8.991677 4.056716 4.167618 9.307184 2.661673 10.733026 2.073877 4.428188 6.717593 7.334990 6.852062 6.573335 9.455780 8.743521 8.482093 9.479241 4.924705 9.390228 8.692093 9.783798 10.827203 11.398000 11.223700 10.773101 5.352061 1.772083 0.000000 0.2961268 0.1394745 0.1088485 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= 261 261 261 261 262 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13630 LenP2D= 41885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.49D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1477.67104320916 -1477.67191431665 -0.000871107486 -1477.96517487008 -0.293260553437 -1477.94726714137 0.017907728713 -1478.02622618580 -0.078959044431 -1478.03354263924 -0.007316453441 -1478.03420309072 -0.000660451472 -1478.03432598071 -0.000122889991 -1478.03433723069 -0.000011249988 -1478.03436988987 -0.000032659178 -1478.03437007897 -0.000000189093 -1478.03437054925 -0.000000470285 -1478.03437097801 -0.000000428759 -1478.03437100007 -0.000000022064 -1478.03437100105 -0.000000000980 -1478.03437100148 -0.000000000427 -1478.03437100154 -0.000000000056 -1478.03437100149 0.000000000045 -1478.03437100 18 1.472728209934e+03 -7.816414413156e+03 2.692152557183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07840131e-01 -1.39010746e+00 -1.82709671e+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 16 8 8 8 8 7 7 7 7 7 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 0.005575553 -0.010087960 0.032901326 -0.002615689 0.004981527 0.017881032 -0.033710815 -0.013312590 -0.000425815 -0.024882865 0.002797068 -0.015625776 -0.018226951 0.004388123 0.019327473 0.014264971 0.002227148 -0.004261165 0.005093225 0.005478988 -0.006272325 -0.012663997 -0.002897479 -0.002211008 0.000575652 0.001386373 -0.003072832 -0.005087459 -0.000687376 0.000885070 0.015686547 0.003040906 -0.013082474 0.000201780 0.016592402 -0.019819736 -0.001190157 0.009181063 -0.000013952 0.016896203 0.010965583 0.003476653 0.009843695 0.007631925 -0.009746487 0.015062295 -0.005505018 0.008029322 0.014937297 0.003724465 -0.001339982 0.002410006 -0.012386917 0.022694913 -0.006147884 -0.005568244 -0.020481612 -0.011749818 -0.006480052 0.006867364 -0.003662555 -0.016953535 0.002246693 0.001443779 -0.003124234 0.005416466 0.002825278 0.002207431 -0.001524707 -0.003105864 0.002510691 0.007431662 0.004976959 0.002630326 0.008500136 -0.007134124 -0.001102571 -0.001764459 0.004309056 -0.001927070 -0.016868697 0.007212023 0.004756402 0.003589055 -0.001217157 -0.002108375 -0.007286554 0.005047610 -0.002520698 -0.007220235 0.006486728 -0.002226869 -0.000466215 -0.003443166 0.001200503 -0.004854744 0.002413569 -0.000932229 0.003628051 0.001442759 0.000455155 0.002221822 0.002387610 -0.001153117 0.001468147 0.003453307 0.000749916 0.001433046 -0.003041035 0.002640855 0.001604463 -0.000661594 -0.002208459 -0.002969172 -0.003435334 -0.001190927 -0.002836899 -0.003167661 0.001876696 -0.005954022 0.007570131 -0.000766475 0.006085201 -0.004971910 0.001716647 -0.007589026 0.033710815 0.009066742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1478.05964590616 -1478.05969110135 -0.000045195186 -1478.05978772607 -0.000096624718 -1478.05978562920 0.000002096865 -1478.05978865684 -0.000003027636 -1478.05978864884 0.000000008004 -1478.05978877419 -0.000000125351 -1478.05978877968 -0.000000005497 -1478.05978878019 -0.000000000510 -1478.05978878029 -0.000000000092 -1478.05978878027 0.000000000019 -1478.05978878 11 1.472140827614e+03 -7.773992942180e+03 2.671090035737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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1.32125 1.15885 0.22761 0.52863 0.40562 1.15924 0.83093 0.83210 0.70548 0.98781 1.09738 0.99796 0.10678 0.35438 0.10035 1.15984 0.83024 0.88887 0.78260 0.91208 0.92841 1.05722 -0.01497 0.28199 0.25006 1.15975 0.83033 0.88633 0.73877 0.97899 0.95071 1.00242 0.04872 0.30097 0.14937 1.15972 0.83040 0.88419 0.72943 1.11782 0.90847 0.91212 0.29522 0.23268 -0.00859 1.15906 0.83135 0.82110 0.73925 1.00315 1.13464 1.01807 0.22575 0.43934 0.23719 1.17442 0.81399 0.71228 0.77732 0.88509 0.83792 0.86483 0.20059 0.11475 0.19338 1.17447 0.81400 0.73828 0.54610 0.74881 0.83076 0.95465 0.05954 0.02795 0.23557 1.17448 0.81388 0.74555 0.57525 0.82579 0.91795 0.79731 0.02938 0.09452 0.05764 1.17447 0.81393 0.74573 0.58967 0.79611 0.80302 0.92851 0.00237 0.03982 0.19231 1.17445 0.81399 0.74377 0.56775 0.78287 0.93948 0.82563 0.09444 0.17804 0.05515 1.17439 0.81417 0.74408 0.60676 0.76471 0.88394 0.94446 0.06952 0.11272 0.20352 1.17428 0.81405 0.76963 0.25286 0.83800 0.85216 0.90518 -0.02179 0.19175 0.04832 1.17439 0.81419 0.77854 0.42562 0.92832 0.81847 0.82608 0.11073 0.19351 0.13306 1.17437 0.81424 0.72276 0.75030 0.95041 0.82069 0.85286 0.25109 0.08666 0.15207 1.17419 0.81401 0.75105 0.38434 0.91047 0.88030 0.85544 -0.01974 0.21785 0.14542 1.17422 0.81440 0.72334 0.69014 0.92431 0.86885 0.92093 0.19489 0.13399 0.20639 1.17441 0.81407 0.77845 0.25112 0.89737 0.79276 0.85808 0.15585 0.12487 -0.01131 1.17447 0.81424 0.78310 0.47306 0.84979 0.77939 0.92294 0.19458 0.20499 0.16502 0.51030 0.17701 0.51796 0.22019 0.51598 0.24878 0.50594 0.18935 0.51239 0.25830 0.51370 0.25012 0.51281 0.30400 0.46485 0.18593 0.51432 0.21886 0.50973 0.21435 0.51101 0.22249 0.46628 0.14466 0.50785 0.25615 0.50808 0.26053 0.50723 0.26131 0.47861 0.16268 0.51512 0.23792 0.48619 0.17814 0.48681 0.16842 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 S O O O O N N N N N 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 0.170743 -0.229020 -0.462150 -0.485753 -0.442920 -0.172398 -0.076344 -0.046360 -0.061457 -0.608883 -0.574561 -0.130151 -0.031758 -0.085931 -0.175565 -0.318270 0.175569 -0.202904 -0.575451 -0.113336 -0.651460 0.164325 -0.361585 0.312696 0.261844 0.235241 0.304712 0.229308 0.236177 0.183181 0.349220 0.266814 0.275913 0.266497 0.389054 0.235998 0.231391 0.231461 0.358707 0.246963 0.335669 0.344773 0.00000 8.68845926e-01 -2.01010398e+00 -1.86954835e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2084 -5.1092 -4.7519 7.3186 -154.4454 -131.4922 -150.0394 23.6956 -0.9885 -5.4297 -9.1197 13.8335 -4.7138 23.6956 -0.9885 -5.4297 197.7473 -54.3787 1.0951 46.0185 -1.3777 -79.8376 55.4036 5.2832 -34.8731 2.6898 -7769.7231 -3635.7458 -1049.9945 24.6578 -70.7096 -313.1677 -45.7112 220.8929 -46.7627 -1959.6465 -1558.9719 -879.4213 -329.0993 70.3462 -114.1426 0 -1478.0597888 5.493E-9 4.601E-5 -6.7802863,10.2848604,-3.5045741,17.6171231,-0.7348886,-4.0368381 C01 [X(C13H19N5O4S1)] 0.8688459 -2.010104 -1.8695483 @ -0.000012684 0.000005185 0.000030666 -0.000135075 0.000043727 -0.000047467 -0.000051272 -0.000046042 0.000025841 0.000038974 -0.000089999 -0.000001549 -0.000041790 -0.000053281 -0.000072182 -0.000033424 -0.000041754 0.000070342 -0.000003471 0.000015470 0.000008739 0.000006737 0.000042278 -0.000023882 -0.000029169 -0.000000531 0.000015971 0.000009060 -0.000002855 0.000028833 -0.000145213 0.000147136 -0.000064114 0.000227690 -0.000066618 0.000090960 0.000040334 -0.000042273 0.000069564 0.000130133 -0.000090118 -0.000018443 -0.000002130 0.000057473 0.000027482 0.000026256 0.000008208 0.000000460 0.000053296 -0.000014382 0.000050057 0.000012204 -0.000011157 -0.000018646 0.000033331 -0.000052284 0.000027872 -0.000009005 0.000010703 -0.000024859 0.000018537 0.000093482 -0.000031390 -0.000024475 0.000001128 0.000014525 0.000007024 -0.000020287 -0.000047212 -0.000000615 -0.000025391 0.000000142 -0.000021689 -0.000023140 -0.000039412 -0.000039676 0.000033718 0.000008259 -0.000024569 0.000049407 -0.000018069 0.000008239 0.000019748 -0.000032112 -0.000005140 0.000023163 0.000004398 -0.000017710 -0.000059973 0.000008983 0.000013713 0.000030466 -0.000023405 0.000016850 0.000008706 -0.000004456 -0.000005577 -0.000010006 -0.000029115 -0.000014004 -0.000005861 -0.000009553 -0.000025181 0.000051969 -0.000032462 0.000004961 -0.000010616 -0.000004303 0.000010215 -0.000021119 -0.000005875 -0.000007145 -0.000025102 0.000017564 0.000006815 0.000033179 0.000059806 -0.000010279 0.000015997 0.000008517 -0.000012749 0.000012010 -0.000015158 0.000007675 0.000009636 -0.000005315 322.2351999999998 AuxInfo=1/0/N:21,19,16,23,18,15,20,12,13,11,22,17,14,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,11.3,12.3,15.2,16.2,17.2/rA:42SOOOONN2N2N2NCCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3s11;s2s12;s2s6s11;s4s13;s5s15;s6s8;s6s7;s1;s7s17;s19;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s3;s18;s19;s19;s4;s21;s21;s21;s5;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000291693 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H19N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2351999999998 0 1 AuxInfo=1/0/N:21,19,16,23,18,15,20,12,13,11,22,17,14,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,11.3,12.3,15.2,16.2,17.2/rA:42SOOOONN2N2N2NCCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3s11;s2s12;s2s6s11;s4s13;s5s15;s6s8;s6s7;s1;s7s17;s19;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s3;s18;s19;s19;s4;s21;s21;s21;s5;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30775.inp" -scrdir="/scratch/" chk=000291693-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291693 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 32 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000078 0.096826 0.026657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.7023131369 276 640 276 90 90 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 42 42 42 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 0 322.2351999999998 AuxInfo=1/0/N:21,19,16,23,18,15,20,12,13,11,22,17,14,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,11.3,12.3,15.2,16.2,17.2/rA:42SOOOONN2N2N2NCCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3s11;s2s12;s2s6s11;s4s13;s5s15;s6s8;s6s7;s1;s7s17;s19;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s3;s18;s19;s19;s4;s21;s21;s21;s5;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449428 0.000000 2.953439 3.500168 0.000000 5.152405 3.748143 2.722891 0.000000 6.595813 4.375233 5.050160 2.755991 0.000000 4.077852 2.448426 4.699847 5.598138 6.640965 0.000000 6.169284 4.414128 6.281083 6.879243 8.010588 2.300441 0.000000 5.147996 3.945342 6.722893 7.629454 8.074824 2.485266 3.647171 0.000000 7.435766 6.018470 8.763868 9.507478 9.923373 4.102884 3.780192 2.460481 0.000000 8.529875 6.856488 9.234705 9.803227 10.490662 4.695381 3.114694 4.239797 2.362553 0.000000 1.905627 2.393899 2.545663 4.420698 6.087066 2.517748 4.425948 4.333367 6.378995 7.078140 0.000000 2.892001 2.449579 1.464353 2.990728 5.060861 3.298261 4.835817 5.479344 7.395105 7.788642 1.575872 0.000000 3.750709 1.489239 2.542924 2.457240 3.834388 3.165710 4.709193 5.195218 7.082733 7.532231 2.489005 1.571300 0.000000 2.820632 1.462278 3.680611 4.765769 5.795842 1.476273 3.735838 3.060501 5.202051 6.114807 1.549171 2.476628 2.390287 0.000000 4.404349 2.451021 2.798851 1.473358 2.453546 4.616235 6.174233 6.393261 8.371180 8.918225 3.688460 2.614892 1.538599 3.665552 0.000000 5.696460 3.048942 4.328762 2.390166 1.460897 5.214814 6.558883 6.726085 8.524038 9.049600 4.914009 3.978389 2.561788 4.477937 1.535391 0.000000 4.997970 3.464812 6.050029 6.892548 7.625844 1.404984 2.332526 1.361681 2.719289 3.697337 3.728199 4.680883 4.442872 2.538361 5.803781 6.200454 0.000000 4.996422 3.277189 4.945045 5.648434 6.952867 1.410402 1.343755 3.581566 4.518787 4.360679 3.176093 3.494773 3.444587 2.620155 4.951035 5.514378 2.249243 0.000000 1.910795 5.059618 3.474632 6.135719 8.055410 5.139479 6.845755 6.350833 8.381451 9.230812 2.894461 3.705320 5.030660 4.225774 5.760238 7.197097 6.062517 5.748547 0.000000 6.158750 4.482764 6.850373 7.547500 8.378313 2.246560 1.409313 2.485612 2.412081 2.449261 4.668759 5.412020 5.189827 3.673550 6.612376 6.921264 1.418981 2.172098 7.003477 0.000000 2.814165 6.224835 4.482060 7.072235 8.848467 6.531495 8.330339 7.469943 9.571749 10.595920 4.285889 5.012155 6.249224 5.502674 6.735234 8.165054 7.366513 7.242057 1.533655 8.392122 0.000000 7.324706 5.717810 8.244301 8.912842 9.551046 3.580312 2.596604 2.872675 1.375857 1.367865 5.981871 6.816477 6.546426 4.921094 7.920348 8.109344 2.418217 3.584505 8.154111 1.427151 9.477192 0.000000 6.453996 5.234000 8.057859 8.897377 9.225266 3.620279 4.102684 1.367879 1.368697 3.605333 5.643115 6.778009 6.461679 4.402420 7.663793 7.873880 2.257181 4.443104 7.548525 2.716378 8.637553 2.359118 0.000000 2.454211 3.326036 3.166503 5.230776 7.083747 2.615810 4.131636 4.427040 6.216477 6.734032 1.100875 2.242734 3.354592 2.212411 4.657189 5.876647 3.712557 3.015127 2.740151 4.451183 4.251209 5.729659 5.620805 0.000000 3.735681 3.237174 2.038203 3.344830 5.654788 3.501437 4.526820 5.888848 7.533892 7.597621 2.215168 1.102695 2.212501 3.117607 3.312608 4.559546 4.894055 3.256050 4.134666 5.354193 5.527461 6.777355 7.100069 2.399669 0.000000 4.701271 2.125302 3.304935 2.759756 4.071664 3.169404 4.180771 5.351340 6.922319 7.055322 3.162730 2.207648 1.109400 2.905396 2.173990 2.728379 4.402766 3.032783 5.829769 4.864417 7.145175 6.217395 6.501021 3.796370 2.334882 0.000000 2.799142 2.069095 4.415780 5.574540 6.299583 2.062857 4.332150 2.543420 4.931038 6.249176 2.237163 3.408737 3.298230 1.102089 4.351123 5.058658 2.553620 3.427029 4.353266 3.911967 5.446884 4.947630 3.905104 2.820296 4.144165 3.903473 0.000000 3.897083 2.631772 2.762943 2.136788 2.725246 4.950735 6.786329 6.467864 8.638232 9.436846 3.684207 2.898573 2.173437 3.744781 1.109841 2.172048 6.076562 5.531706 5.369509 7.063664 6.150211 8.337698 7.781081 4.738846 3.817365 3.085711 4.204813 0.000000 5.658971 2.789318 4.866289 3.366577 2.068344 4.987589 6.457475 6.126415 7.946256 8.687570 4.974938 4.364177 2.877848 4.245581 2.182648 1.101138 5.781922 5.496905 7.334303 6.599852 8.274275 7.681457 7.222512 5.971927 5.061525 3.132420 4.626860 2.484821 0.000000 6.310155 3.397535 4.743052 2.666058 2.130473 5.180451 6.148021 6.839134 8.384283 8.636533 5.225437 4.198534 2.752640 4.738876 2.169993 1.112414 6.149883 5.216477 7.701941 6.653662 8.799396 7.828506 7.903327 6.066569 4.534834 2.450898 5.451687 3.087258 1.805775 0.000000 2.251899 3.528997 1.007502 3.293900 5.240858 4.860495 6.694747 6.596684 8.791659 9.506888 2.514764 2.004492 2.944278 3.635103 3.080513 4.589069 6.115596 5.362775 2.970122 7.079013 3.783564 8.421699 7.954850 3.244002 2.825032 3.896121 4.142197 2.672116 4.961708 5.188815 0.000000 4.995786 3.386775 4.345780 4.978113 6.594028 2.197996 2.150363 4.583703 5.600387 5.264653 3.091248 2.960848 3.068354 2.962357 4.535133 5.216805 3.290755 1.087750 5.595762 3.228011 7.112564 4.615406 5.515482 2.939532 2.453806 2.526088 3.956739 5.224363 5.416494 4.852176 4.932702 0.000000 2.473477 5.135234 2.879990 5.602358 7.794044 5.293605 6.817893 6.870745 8.824571 9.430812 2.940182 3.305045 4.785363 4.448990 5.475197 6.975441 6.381274 5.666261 1.102540 7.193090 2.197805 8.435554 8.094794 2.748889 3.540946 5.499585 4.825318 5.214326 7.274263 7.399605 2.621911 5.309153 0.000000 2.468942 5.335313 4.221685 6.840241 8.755461 4.897502 6.416058 5.946791 7.789282 8.596612 3.051125 4.127303 5.440678 4.248286 6.389494 7.768759 5.662513 5.466603 1.103050 6.509160 2.194421 7.567815 7.035673 2.543461 4.405314 6.120627 4.320605 6.102344 7.843371 8.182136 3.852934 5.433110 1.804272 0.000000 4.638665 3.949318 1.937729 0.999356 3.625891 5.633372 6.990972 7.723269 9.671431 9.990266 4.060532 2.609197 2.641018 4.721200 1.995409 3.251280 6.985788 5.702049 5.394378 7.677988 6.281287 9.077187 9.030700 4.796832 2.950851 3.116076 5.527735 2.334228 4.119728 3.591211 2.572262 4.983738 4.777723 6.154519 0.000000 2.999157 6.429574 5.229900 7.718814 9.248932 6.674459 8.562764 7.239063 9.354817 10.588172 4.651530 5.604614 6.695883 5.639681 7.200911 8.543532 7.334698 7.543954 2.193753 8.441900 1.104199 9.417395 8.339764 4.651659 6.215897 7.626462 5.365883 6.538597 8.514734 9.229369 4.443341 7.565910 3.118365 2.550783 7.006704 0.000000 3.022807 6.286755 4.243003 6.672476 8.375664 6.981242 8.873766 8.025456 10.238673 11.279253 4.593190 5.047331 6.197230 5.808373 6.431107 7.857587 7.911982 7.698174 2.194017 8.986238 1.104153 10.132916 9.258639 4.772735 5.648495 7.156993 5.796337 5.749735 8.022506 8.569164 3.457551 7.485917 2.543985 3.116561 5.859243 1.790134 0.000000 3.808014 7.156285 5.162117 7.819818 9.765853 7.266870 8.888300 8.256637 10.227907 11.130398 5.062582 5.728917 7.082508 6.363739 7.614586 9.084347 8.093661 7.852215 2.170430 9.017113 1.105276 10.081833 9.370225 4.840910 6.082143 7.909715 6.366893 7.094513 9.256023 9.664552 4.589899 7.671282 2.553191 2.536156 6.967154 1.785782 1.786637 0.000000 6.687336 4.764983 4.752584 2.232549 0.994606 6.956948 8.256926 8.611212 10.467119 10.906835 6.166207 4.957080 3.934695 6.106347 2.495349 1.979797 8.058216 7.146255 7.967266 8.760746 8.745656 10.003641 9.804144 7.111521 5.446189 4.143944 6.714520 2.848286 2.864820 2.442748 5.048273 6.645665 7.582560 8.716844 3.080038 9.252139 8.222607 9.595777 0.000000 6.907852 5.898945 8.762912 9.629737 9.785838 4.546448 5.195606 2.095051 2.090046 4.451209 6.353169 7.560502 7.226348 5.115495 8.328591 8.499507 3.252999 5.483352 8.046636 3.809776 8.996880 3.326635 1.093785 6.384822 7.977760 7.362100 4.432352 8.334833 7.757153 8.619934 8.556945 6.541406 8.698433 7.541883 9.762413 8.573439 9.614770 9.750594 10.421319 0.000000 9.347375 7.715917 10.193560 10.760754 11.337064 5.593744 4.129059 4.793761 2.543971 1.018051 7.979888 8.751889 8.469893 6.971721 9.831301 9.908651 4.480765 5.356067 10.056650 3.358943 11.377701 2.062575 3.905201 7.636471 8.593919 8.014868 7.003562 10.319178 9.484581 9.507874 10.427345 6.277702 10.313994 9.384644 10.962888 11.304113 12.089478 11.907451 11.795451 4.559265 0.000000 8.700681 6.959818 9.105424 9.598384 10.429940 4.801376 2.831248 4.851181 3.288067 1.017728 7.110430 7.660408 7.442469 6.270667 8.843068 8.991677 4.056716 4.167618 9.307184 2.661673 10.733026 2.073877 4.428187 6.717594 7.334990 6.852062 6.573336 9.455780 8.743520 8.482092 9.479241 4.924705 9.390228 8.692093 9.783798 10.827203 11.398001 11.223700 10.773101 5.352060 1.772082 0.000000 C13H19N5O4S 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 0 322.2351999999998 AuxInfo=1/0/N:21,19,16,23,18,15,20,12,13,11,22,17,14,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,7.3,11.3,12.3,15.2,16.2,17.2/rA:42SOOOONN2N2N2NCCCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3s11;s2s12;s2s6s11;s4s13;s5s15;s6s8;s6s7;s1;s7s17;s19;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s3;s18;s19;s19;s4;s21;s21;s21;s5;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961268 0.1394745 0.1088485 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= 16290 NPrTT= 82349 LenC2= 13630 LenP2D= 41885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.49D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1477.70987333048 -1477.66969095885 0.040182371624 -1477.99223977591 -0.322548817052 -1477.98161110051 0.010628675398 -1478.04813271811 -0.066521617598 -1478.05858443320 -0.010451715099 -1478.05946423889 -0.000879805690 -1478.05956195289 -0.000097713991 -1478.05957807766 -0.000016124773 -1478.05965534916 -0.000077271503 -1478.05965519011 0.000000159050 -1478.05965590830 -0.000000718193 -1478.05965626518 -0.000000356875 -1478.05965629395 -0.000000028768 -1478.05965629606 -0.000000002107 -1478.05965629638 -0.000000000327 -1478.05965629641 -0.000000000027 -1478.05965629647 -0.000000000059 -1478.05965630 18 1.472141412353e+03 -7.773994035753e+03 2.671090653967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271968. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.50D+02 1.44D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.90D+02 2.99D+00. 126 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.07D-01 5.64D-02. 126 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 4.85D-04 1.72D-03. 97 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 9.07D-08 2.48D-05. 8 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.03D-11 2.41D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.57D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.418 11.537 184.366 -4.398 16.100 177.064 453.138 22.233 276.764 0.898 52.434 377.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4415.900S 2018-04-10T22:16:36.000+02:00 -88.11647 -18.79661 -18.79527 -18.75983 -18.74146 -14.08056 -14.03315 -14.02079 -14.01092 -14.00429 -10.02376 -10.00445 -9.99468 -9.98651 -9.98650 -9.97821 -9.97285 -9.96928 -9.95793 -9.95616 -9.94831 -9.93456 -9.91767 -7.71717 -5.74026 -5.73564 -5.72665 -0.99142 -0.96828 -0.95731 -0.93403 -0.91175 -0.90464 -0.87158 -0.83860 -0.80136 -0.77342 -0.73274 -0.72389 -0.71241 -0.66735 -0.66006 -0.62166 -0.60401 -0.60247 -0.58026 -0.55804 -0.54887 -0.54053 -0.52322 -0.51190 -0.49931 -0.49099 -0.47729 -0.46723 -0.45085 -0.44697 -0.43796 -0.43531 -0.42596 -0.42063 -0.41549 -0.41281 -0.40770 -0.39266 -0.38799 -0.37914 -0.36759 -0.36617 -0.35512 -0.34865 -0.34163 -0.33796 -0.32958 -0.32544 -0.31707 -0.30396 -0.29440 -0.27623 -0.26924 -0.26747 -0.25641 -0.25041 -0.24588 -0.24234 -0.23225 -0.22646 -0.21147 -0.20809 -0.20432 -0.07445 -0.04887 -0.04765 -0.02765 -0.02268 0.01699 0.03674 0.04720 0.05525 0.06596 0.06779 0.07854 0.08348 0.09140 0.09378 0.10024 0.10247 0.10642 0.10842 0.11407 0.12203 0.13227 0.13580 0.14100 0.14344 0.14787 0.14972 0.15392 0.15675 0.15895 0.16599 0.16665 0.17599 0.17835 0.18225 0.19953 0.20993 0.21690 0.21925 0.22646 0.22853 0.24015 0.24558 0.24758 0.24892 0.25633 0.26210 0.26400 0.26593 0.27091 0.27628 0.28037 0.29027 0.29576 0.30410 0.30982 0.31383 0.32013 0.32535 0.33153 0.33521 0.34871 0.35495 0.35622 0.36236 0.38164 0.38617 0.39375 0.39868 0.40155 0.41114 0.41298 0.41859 0.43002 0.43417 0.45010 0.45239 0.45882 0.48715 0.49107 0.49903 0.50430 0.50812 0.51367 0.52308 0.53511 0.56069 0.57435 0.58087 0.59133 0.59548 0.60001 0.61469 0.62062 0.63567 0.65145 0.65830 0.66148 0.67149 0.68435 0.70536 0.70877 0.71093 0.75833 0.76558 0.77546 0.79739 0.79966 0.81418 0.82168 0.83619 0.84138 0.85667 0.87073 0.87411 0.89119 0.91125 0.91366 0.92666 0.93680 0.95071 0.95494 0.96927 0.97726 0.98315 0.99486 1.01009 1.01410 1.02737 1.03084 1.04356 1.04943 1.05499 1.06230 1.08395 1.08595 1.10699 1.11101 1.12244 1.14297 1.16115 1.17623 1.18290 1.19176 1.21633 1.24663 1.25930 1.28984 1.31383 1.37347 1.41607 1.45555 1.46724 1.48396 1.55596 1.66551 1.67808 1.76175 1.78550 5.12273 5.15437 5.26568 7.44288 22.34130 22.40637 22.44808 22.48115 22.48686 22.50422 22.55060 22.57464 22.59511 22.60359 22.63619 22.64881 22.69712 31.44093 31.46491 31.51155 31.53525 31.55500 41.49456 41.50287 41.51989 41.53417 191.69272 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 S O O O O N N N N N 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 0.170900 -0.229038 -0.462107 -0.485789 -0.442925 -0.172482 -0.076326 -0.046455 -0.061474 -0.608872 -0.574644 -0.130285 -0.031890 -0.085583 -0.175343 -0.318305 0.175610 -0.202885 -0.575498 -0.113381 -0.651525 0.164305 -0.361474 0.312673 0.261875 0.235222 0.304657 0.229261 0.236183 0.183197 0.349176 0.266770 0.275910 0.266498 0.389039 0.236010 0.231407 0.231475 0.358701 0.246961 0.335679 0.344771 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 S O O O O N N N N N C C C C C C C C C C C C C 0.170900 -0.229038 -0.112930 -0.096750 -0.084224 -0.172482 -0.076326 -0.046455 -0.061474 0.071578 -0.261971 0.131590 0.203333 0.219075 0.053918 0.101075 0.175610 0.063885 -0.033090 -0.113381 0.047367 0.164305 -0.114513 0.00000 -3.95184540e-01 2.25393591e+00 -1.74778353e+00 2.68417739e+02 1.15373068e+01 1.84365932e+02 -4.39821118e+00 1.61002527e+01 1.77063867e+02 -11.2753 -7.4914 -3.4747 0.0008 0.0014 0.0015 7.0608 21.3933 34.6746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.1047 21.0886 34.6248 38.2556 50.7656 66.0880 90.5797 94.6661 104.6861 124.4946 138.3875 153.5970 188.4161 200.3907 205.5836 230.6457 243.0998 257.4007 272.6478 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