Gaussian 09 GINC-KIMIK2124 CBGUSER 000066128 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.21966099999986 0 1 AuxInfo=1/0/N:13,14,16,17,15,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.4,16.1/rA:34SS1P4OOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s1;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20796.inp" -scrdir="/scratch/" chk=000066128.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066128 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 32 32 31 16 16 16 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 8 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 15 3 4 5 6 10 16 17 9 11 13 9 12 14 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.7955 1.8125 1.9502 1.6213 1.6286 1.6269 1.3688 1.4178 1.4175 1.395 1.3948 1.4961 1.3949 1.3949 1.4959 1.3908 1.3911 1.0872 1.0838 1.095 1.0945 1.096 1.0961 1.0945 1.0951 1.0929 1.093 1.093 1.0928 1.0926 1.0928 1.0928 1.0927 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 4 4 5 3 3 3 9 9 11 9 9 12 1 1 7 4 4 11 7 7 10 8 8 10 7 7 7 20 20 21 8 8 8 23 23 24 1 1 1 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 4 5 6 5 6 6 10 16 17 11 13 13 12 14 14 7 8 8 11 12 12 10 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.3246 116.9575 115.8913 117.309 101.0413 102.043 100.9338 126.4764 119.8514 119.7951 120.0084 122.3053 117.6862 120.0009 122.3043 117.6948 119.9923 120.0159 119.9917 119.7098 119.7266 120.5636 119.7183 120.8888 119.3929 119.717 119.0249 121.2563 110.8615 110.8685 111.7403 109.7698 106.6154 106.8178 111.8487 110.856 110.8532 106.785 106.5855 109.7422 110.5892 109.203 110.5909 108.6266 109.161 108.6216 108.5656 110.2394 110.2989 108.8487 108.8573 109.989 108.5923 109.8019 110.5192 108.8592 108.9217 110.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 9 9 14 14 9 9 9 12 12 12 4 4 12 12 4 4 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 15 15 15 4 4 4 5 5 5 6 6 6 10 10 16 16 16 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 7 8 26 27 28 10 10 10 16 16 16 17 17 17 11 12 29 30 31 32 33 34 1 8 1 8 10 18 10 18 20 21 22 20 21 22 1 7 1 7 10 19 10 19 23 24 25 23 24 25 7 18 7 18 8 19 8 19 -89.9931 89.9995 -60.5143 -179.9954 60.5287 -53.2416 -179.9952 76.1638 -67.4541 59.9999 164.7265 -50.8187 179.9961 76.0706 149.9977 -30.0031 -178.104 62.7476 -58.91 -163.8308 77.2488 -44.4109 -179.9882 0.0192 -0.0314 179.976 -0.016 -179.9652 -179.9748 0.0761 -58.748 63.438 -177.5251 121.2098 -116.6043 2.4326 179.9977 -0.0096 0.0149 -179.9924 -0.003 -179.5197 179.9805 0.4639 177.5183 -63.4231 58.7133 -2.4649 116.5937 -121.2698 -179.9975 -0.0476 0.0033 179.9532 -179.993 -0.4874 0.0062 179.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 204 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 34 34 34 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= 11026 NPrTT= 53055 LenC2= 9529 LenP2D= 28891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00208 0.00236 0.00278 0.00448 0.00549 0.00886 0.01000 0.01589 0.01625 0.01775 0.02124 0.02165 0.02183 0.02209 0.02257 0.02343 0.02619 0.03041 0.07181 0.07242 0.07290 0.07782 0.09667 0.09856 0.10254 0.10324 0.10412 0.10836 0.10864 0.12470 0.13070 0.13836 0.14874 0.15577 0.15855 0.15885 0.15955 0.16003 0.16010 0.16016 0.16043 0.16048 0.16129 0.16198 0.16378 0.16390 0.16583 0.16910 0.17462 0.18526 0.20260 0.20842 0.22614 0.23398 0.23939 0.24460 0.24823 0.24939 0.25265 0.25704 0.26103 0.26582 0.28170 0.31506 0.32908 0.33015 0.34019 0.34155 0.34219 0.34248 0.34323 0.34421 0.34465 0.34481 0.34489 0.34499 0.34507 0.34533 0.34586 0.34683 0.34994 0.35326 0.35757 0.36888 0.41810 0.42807 0.43217 0.43573 0.44731 0.45905 0.46787 0.47524 0.48880 0.51773 0.56534 RFO step: Lambda=-6.75495960D-08. 1 2 3 0.00275239 0.00000291 0.00000000 0.00000168 0.00000002 0.00000002 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 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 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 3.50278 3.57855 3.89487 3.28602 3.25551 3.25788 2.69447 2.79951 2.80337 2.69907 2.67480 2.86884 2.69599 2.67723 2.86726 2.65732 2.65739 2.06771 2.06990 2.08897 2.08679 2.08491 2.08514 2.09305 2.08549 2.07895 2.08165 2.07914 2.07822 2.08952 2.08566 2.07823 2.08955 2.08500 1.75535 2.07924 2.05073 2.06186 1.72636 1.73859 1.74106 2.14049 2.06827 2.05850 2.07045 2.13316 2.07957 2.07341 2.13742 2.07233 2.06529 2.10080 2.11612 2.03620 2.12243 2.12257 2.09349 2.10732 2.08238 2.09012 2.10105 2.09176 1.94184 1.94447 1.93406 1.85391 1.88758 1.89918 1.93486 1.94045 1.93769 1.86976 1.90266 1.87604 1.92868 1.84968 1.91673 1.91772 1.92790 1.92170 1.82593 1.93411 1.92134 1.92799 1.92593 1.92642 1.82559 1.93334 1.92050 1.92710 1.92661 1.92841 -1.90097 1.28721 -1.15488 3.05151 0.97630 -0.83760 -3.08026 1.43024 -0.74888 1.51273 -2.99983 -0.85510 -3.13414 1.38854 2.31954 -0.88877 2.92884 0.85084 -1.28520 2.94871 0.87235 -1.26512 -3.11710 -0.02252 0.02474 3.11931 0.01458 -3.13054 -3.12725 0.01082 -1.16490 0.90030 3.01753 1.97693 -2.24105 -0.12382 3.10725 0.01362 -0.02603 -3.11966 0.00327 -3.11422 3.13686 0.01938 2.65012 -1.55515 0.53253 -0.48317 1.59476 -2.60075 3.07688 -0.06124 0.00201 -3.13611 -3.08272 0.03489 -0.01115 3.10646 0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00006 -0.00002 0.00006 0.00002 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00005 -0.00005 -0.00014 0.00013 0.00002 0.00002 -0.00005 0.00011 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00010 -0.00011 0.00001 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00007 0.00007 0.00000 0.00007 -0.00013 0.00007 -0.00009 0.00008 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00117 0.00103 0.00095 0.00092 0.00086 -0.00086 -0.00081 -0.00082 -0.00067 -0.00075 -0.00065 0.00161 0.00154 0.00166 0.00054 0.00055 0.00021 0.00023 0.00021 -0.00113 -0.00117 -0.00116 -0.00019 -0.00006 -0.00021 -0.00007 0.00004 -0.00001 0.00006 0.00001 0.00008 0.00007 0.00008 0.00007 0.00006 0.00006 0.00016 0.00001 0.00018 0.00004 0.00004 -0.00001 0.00002 -0.00003 -0.00064 -0.00057 -0.00044 -0.00062 -0.00054 -0.00041 0.00003 0.00008 0.00001 0.00006 -0.00007 -0.00002 -0.00006 -0.00001 0.00021 0.00015 0.00013 -0.00004 -0.00003 -0.00012 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00001 0.00007 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00008 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00006 -0.00006 0.00001 -0.00002 0.00000 0.00010 0.00000 0.00007 -0.00010 0.00017 0.00000 -0.00003 0.00003 -0.00006 0.00001 0.00005 -0.00001 -0.00002 0.00004 0.00008 -0.00010 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 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0.00001 0.00000 -0.00036 -0.00006 0.00006 -0.00008 -0.00014 0.00023 0.00001 0.00009 -0.00015 0.00027 0.00000 -0.00004 0.00004 -0.00005 0.00004 0.00001 0.00009 -0.00012 0.00005 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00006 -0.00001 0.00001 -0.00009 0.00012 -0.00009 0.00023 -0.00019 -0.00017 0.00014 -0.00002 0.00000 -0.00003 0.00008 0.00003 -0.00004 -0.00001 -0.00004 0.00002 0.00004 0.00008 0.00012 -0.00004 -0.00002 -0.00004 -0.00009 0.00155 0.00112 0.00117 0.00118 0.00101 -0.00030 -0.00022 -0.00024 -0.00190 -0.00205 -0.00184 0.00328 0.00322 0.00332 -0.00135 -0.00129 -0.00003 0.00003 0.00001 -0.00224 -0.00233 -0.00227 -0.00032 0.00011 -0.00018 0.00025 0.00003 0.00008 -0.00010 -0.00005 0.00048 0.00045 0.00043 0.00062 0.00059 0.00057 0.00026 -0.00019 0.00009 -0.00036 0.00012 0.00007 0.00028 0.00023 0.00002 -0.00014 -0.00036 -0.00015 -0.00031 -0.00052 -0.00004 -0.00009 -0.00010 -0.00015 -0.00005 0.00001 0.00002 0.00007 3.50299 3.57872 3.89504 3.28604 3.25546 3.25782 2.69450 2.79949 2.80331 2.69899 2.67482 2.86884 2.69603 2.67726 2.86727 2.65731 2.65740 2.06771 2.06989 2.08895 2.08679 2.08491 2.08510 2.09311 2.08545 2.07896 2.08163 2.07915 2.07821 2.08953 2.08566 2.07824 2.08956 2.08500 1.75499 2.07918 2.05079 2.06179 1.72622 1.73882 1.74107 2.14058 2.06812 2.05877 2.07045 2.13312 2.07961 2.07336 2.13746 2.07234 2.06539 2.10068 2.11617 2.03621 2.12240 2.12259 2.09347 2.10735 2.08237 2.09012 2.10107 2.09174 1.94183 1.94448 1.93404 1.85389 1.88764 1.89916 1.93487 1.94036 1.93781 1.86968 1.90289 1.87585 1.92851 1.84982 1.91672 1.91772 1.92787 1.92178 1.82596 1.93407 1.92133 1.92794 1.92595 1.92646 1.82567 1.93346 1.92046 1.92708 1.92658 1.92832 -1.89942 1.28833 -1.15370 3.05269 0.97732 -0.83789 -3.08048 1.42999 -0.75077 1.51068 -3.00168 -0.85182 -3.13091 1.39186 2.31819 -0.89006 2.92881 0.85087 -1.28518 2.94647 0.87002 -1.26739 -3.11741 -0.02241 0.02455 3.11956 0.01461 -3.13046 -3.12735 0.01077 -1.16442 0.90075 3.01797 1.97755 -2.24046 -0.12325 3.10750 0.01343 -0.02594 -3.12001 0.00339 -3.11415 3.13714 0.01960 2.65014 -1.55529 0.53217 -0.48331 1.59445 -2.60127 3.07685 -0.06132 0.00191 -3.13625 -3.08277 0.03489 -0.01113 3.10654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.008737 0.002752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291600e-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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 8 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 15 3 4 5 6 10 16 17 9 11 13 9 12 14 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.8536 1.8937 2.0611 1.7389 1.7227 1.724 1.4259 1.4814 1.4835 1.4283 1.4154 1.5181 1.4267 1.4167 1.5173 1.4062 1.4062 1.0942 1.0953 1.1054 1.1043 1.1033 1.1034 1.1076 1.1036 1.1001 1.1016 1.1002 1.0997 1.1057 1.1037 1.0998 1.1057 1.1033 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 4 4 5 3 3 3 9 9 11 9 9 12 1 1 7 4 4 11 7 7 10 8 8 10 7 7 7 20 20 21 8 8 8 23 23 24 1 1 1 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 4 5 6 5 6 6 10 16 17 11 13 13 12 14 14 7 8 8 11 12 12 10 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 100.5742 119.1315 117.4981 118.1361 98.9132 99.6141 99.7553 122.6412 118.5033 117.9432 118.6281 122.2213 119.1505 118.7974 122.465 118.7359 118.3327 120.3671 121.245 116.6659 121.6061 121.614 119.9479 120.7403 119.3115 119.7553 120.381 119.8492 111.2594 111.4097 110.8135 106.221 108.1504 108.8148 110.8594 111.1794 111.0215 107.1295 109.0141 107.489 110.5054 105.979 109.8207 109.8772 110.4606 110.1055 104.618 110.8161 110.0848 110.4655 110.3476 110.3756 104.5988 110.7721 110.0366 110.4146 110.3869 110.49 -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 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 15 15 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 9 9 14 14 9 9 9 12 12 12 4 4 12 12 4 4 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 9 9 15 15 15 4 4 4 5 5 5 6 6 6 10 10 16 16 16 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 7 8 26 27 28 10 10 10 16 16 16 17 17 17 11 12 29 30 31 32 33 34 1 8 1 8 10 18 10 18 20 21 22 20 21 22 1 7 1 7 10 19 10 19 23 24 25 23 24 25 7 18 7 18 8 19 8 -108.9174 73.752 -66.1695 174.8386 55.938 -47.9908 -176.4859 81.9467 -42.9074 86.6731 -171.8779 -48.9935 -179.5728 79.5577 132.8999 -50.9227 167.81 48.7497 -73.6363 168.9487 49.9821 -72.486 -178.5964 -1.2903 1.4174 178.7235 0.8352 -179.3667 -179.1782 0.6199 -66.744 51.5834 172.8919 113.2699 -128.4027 -7.0942 178.0322 0.7805 -1.4913 -178.7431 0.1871 -178.4315 179.7287 1.1101 151.8405 -89.1034 30.5117 -27.6834 91.3728 -149.0121 176.2924 -3.5086 0.1154 -179.6856 -176.6271 1.9989 -0.6388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.21966099999986 AuxInfo=1/0/N:13,14,16,17,15,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.4,16.1/rA:34SS1P4OOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s1;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240827 0.000000 7.032356 1.950225 0.000000 5.946339 3.049426 1.621350 0.000000 8.402802 3.038011 1.628597 2.508487 0.000000 7.208640 3.059678 1.626928 2.525155 2.510846 0.000000 2.770176 5.569412 5.039482 3.658264 6.144358 5.597864 0.000000 2.770470 4.834225 4.465983 3.658642 5.935528 4.479118 2.415993 0.000000 1.795524 5.652551 5.278347 4.150816 6.613140 5.544743 1.394950 1.394915 0.000000 4.577491 3.600053 2.672327 1.368849 3.851169 3.256344 2.409029 2.409285 2.781967 0.000000 4.071177 4.637761 3.875504 2.386489 4.824278 4.609688 1.394822 2.789822 2.416117 1.390846 0.000000 4.071405 3.722649 3.093021 2.386884 4.555167 3.158267 2.789693 1.394916 2.416075 1.391067 2.416020 0.000000 3.105708 6.809214 6.322035 4.860283 7.263839 6.996742 1.496145 3.804842 2.532805 3.760358 2.474512 4.285045 0.000000 3.106163 5.506877 5.341955 4.860713 6.890002 5.031567 3.804652 1.495947 2.532587 3.760519 4.284981 2.474532 5.065389 0.000000 1.812456 7.172703 7.439269 6.548121 8.876148 7.851586 3.568304 3.568647 2.790517 5.243788 4.756800 4.757013 3.769768 3.770209 0.000000 8.822286 3.617423 2.638377 3.013744 1.417778 3.852059 6.327509 6.609088 7.044212 4.317784 4.951513 5.306455 7.223994 7.734381 9.193723 0.000000 8.318818 3.497096 2.635884 3.880068 3.177026 1.417458 6.920302 5.550195 6.737707 4.609997 5.982983 4.325380 8.348484 5.820053 8.868583 4.577457 0.000000 4.934499 4.986853 4.145675 2.614025 4.761190 5.077617 2.164340 3.876880 3.407219 2.144896 1.087151 3.395180 2.676931 5.371754 5.549471 4.595107 6.462974 0.000000 4.912298 3.392517 2.779127 2.645238 4.301483 2.437207 3.873402 2.141866 3.391524 2.162030 3.404566 1.083843 5.368861 2.643063 5.530480 5.286348 3.411828 4.296805 0.000000 3.000606 7.683819 7.048702 5.542584 7.978844 7.541063 2.145771 4.161518 2.847913 4.410980 3.210026 4.797778 1.095013 5.277779 4.026957 8.011351 8.896731 3.448314 5.859953 0.000000 3.067005 7.048174 6.851614 5.509978 7.870439 7.623607 2.145482 4.181349 2.877964 4.389954 3.181915 4.796348 1.094518 5.310560 3.210041 7.782243 8.924245 3.401887 5.860999 1.791033 0.000000 4.197793 6.913677 6.327621 4.809411 7.049864 7.147251 2.157435 4.573153 3.440193 3.949449 2.559855 4.776193 1.096034 5.940493 4.780104 6.819967 8.533540 2.290910 5.839743 1.756904 1.758817 0.000000 4.198405 5.148673 4.987184 4.812112 6.534360 4.437987 4.574346 2.158620 3.441016 3.951685 4.777936 2.561889 5.941689 1.096066 4.780690 7.529066 5.024201 5.838309 2.257884 6.205832 6.243629 6.731021 0.000000 3.067251 5.726579 5.908582 5.510153 7.508159 5.765485 4.180812 2.145150 2.877454 4.389845 4.795979 3.181729 5.310227 1.094514 3.210311 8.282194 6.476000 5.864867 3.371372 5.590941 5.330748 6.242234 1.758466 0.000000 3.000362 6.510110 6.149262 5.543305 7.627066 5.684877 4.161140 2.145535 2.847367 4.411328 4.797695 3.210349 5.277396 1.095067 4.026606 8.492316 6.476379 5.867192 3.413841 5.261948 5.590731 6.204570 1.756631 1.790769 0.000000 2.423381 6.579917 7.037119 6.363461 8.552614 7.402830 3.922609 3.329501 2.978686 5.124163 4.910722 4.451199 4.450521 3.284327 1.092948 8.965360 8.298291 5.786139 5.064562 4.833705 3.969561 5.419773 4.170165 2.502522 3.740088 0.000000 2.404756 8.214729 8.521134 7.632298 9.967045 8.889067 4.541890 4.542234 3.764683 6.317218 5.791676 5.791922 4.538878 4.539409 1.093009 10.282997 9.875016 6.551405 6.530304 4.632439 3.892357 5.549261 5.549640 3.892802 4.632131 1.775477 0.000000 2.423453 6.995352 7.317114 6.363283 8.660621 7.944420 3.329233 3.923042 2.978868 5.124091 4.450988 4.910919 3.283946 4.450959 1.093017 8.814242 9.025466 5.084410 5.773205 3.740493 2.502275 4.169673 5.420693 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5.457033 5.881234 4.891598 6.601193 0.000000 5.038421 3.982415 3.064644 2.711835 4.551447 2.572095 3.944924 2.185533 3.447096 2.170382 3.440746 1.095346 5.462311 2.727637 5.494132 5.706666 3.669864 4.327304 0.000000 3.128448 7.649284 7.115787 5.556219 8.059495 7.806631 2.177999 4.279536 2.953541 4.443301 3.224827 4.877049 1.105433 5.421757 4.549202 8.325356 9.215313 3.444319 5.947469 0.000000 2.936407 7.028021 6.984260 5.692925 8.106900 7.856507 2.179004 4.227814 2.858402 4.516621 3.313564 4.895574 1.104282 5.335965 3.616088 8.266445 9.154857 3.583833 5.978679 1.767318 0.000000 4.232883 6.661740 6.318653 4.873135 7.122554 7.358243 2.170770 4.657246 3.483488 4.014922 2.611425 4.856779 1.103288 6.036522 5.178759 7.122274 8.744543 2.358681 5.925865 1.788596 1.795143 0.000000 4.206719 6.078861 5.486583 4.995961 6.977357 4.782408 4.624783 2.170703 3.444041 4.040782 4.848722 2.655699 5.983708 1.103407 4.600368 8.139018 5.553418 5.914618 2.437383 6.207552 6.281875 6.792178 0.000000 3.546097 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4.710020 4.790121 3.881019 4.067699 1.100232 9.217418 8.758291 5.461181 5.590638 4.450290 3.159093 4.714231 5.152147 3.730504 4.070848 1.807490 1.804766 0.000000 10.291089 4.553048 3.638115 4.323681 2.055830 4.654175 7.699069 8.024045 8.455013 5.700273 6.291082 6.680406 8.559000 9.151681 10.775262 1.099745 5.094687 5.831724 6.563106 9.246943 9.281213 8.057564 8.995352 9.458680 10.071089 10.683779 11.853653 10.304577 0.000000 9.415992 3.072545 2.927092 3.866678 2.140450 4.356761 6.915835 7.236694 7.627654 5.038048 5.588344 5.979397 7.782782 8.360795 9.632575 1.105725 4.804337 5.208292 5.943549 8.624281 8.336804 7.324882 8.346541 8.493045 9.325665 9.530592 10.700832 9.057243 1.811742 0.000000 8.827332 4.016280 3.111008 3.194579 2.129735 4.524617 6.123662 6.835491 7.036932 4.420103 4.731151 5.612353 6.851747 8.124142 9.373380 1.103686 5.400556 4.136255 5.771336 7.558846 7.573016 6.287847 8.148266 8.467951 8.966885 9.415333 10.422117 8.858624 1.808772 1.813988 0.000000 8.741245 4.596280 3.637454 4.681992 4.272116 2.057325 7.520576 5.896608 7.182367 5.247776 6.650527 4.767385 9.005372 5.986095 8.972554 5.669269 1.099750 7.197452 3.741012 9.535742 9.566662 9.258584 5.233846 6.147786 6.967063 8.315796 10.001605 9.014835 6.057432 5.876612 6.346908 0.000000 8.662219 3.140650 2.926526 4.414565 3.760548 2.141704 7.263359 5.893055 7.054036 5.021397 6.338151 4.734789 8.687169 6.164581 8.616715 4.900424 1.105745 6.798630 3.887456 9.396823 9.127209 8.848802 5.677212 6.096040 7.245825 7.993320 9.670995 8.457760 5.420446 4.784275 5.667985 1.811204 0.000000 9.575727 4.095025 3.093431 4.483983 3.080409 2.130646 7.878954 6.749318 7.854709 5.457695 6.768061 5.431959 9.264695 7.174380 9.828491 4.329941 1.103335 7.056881 4.604973 9.883978 9.878060 9.305415 6.583681 7.341170 8.196556 9.296616 10.906258 9.692624 4.531121 4.526591 5.188037 1.808918 1.814974 0.000000 0.6490079 0.1660529 0.1514549 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 53055 LenC2= 9410 LenP2D= 28289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1790.83270302313 -1790.94046725175 -0.107764228617 -1791.25044728800 -0.309980036247 -1791.25086792444 -0.000420636441 -1791.28051119852 -0.029643274087 -1791.28147708966 -0.000965891136 -1791.28155181551 -0.000074725849 -1791.28158358465 -0.000031769142 -1791.28158522129 -0.000001636636 -1791.28177396157 -0.000188740287 -1791.28177507794 -0.000001116365 -1791.28177475009 0.000000327851 -1791.28177531605 -0.000000565966 -1791.28177532223 -0.000000006177 -1791.28177532379 -0.000000001563 -1791.28177532392 -0.000000000128 -1791.28177532384 0.000000000078 -1791.28177532391 -0.000000000062 -1791.28177532 18 1.786661452967e+03 -7.581324767856e+03 2.327684627530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51117768e-01 -2.04538482e-01 -1.69583641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 15 8 8 8 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 -0.021598983 0.005477481 0.030951754 -0.004412543 0.012651248 -0.049888455 0.004135541 0.009655126 -0.023355007 -0.008635515 -0.041252214 0.027009286 0.033634157 0.000039855 0.027020416 -0.015086759 0.012389056 0.039501303 -0.000586870 -0.018624738 0.002753613 0.006903876 0.016551906 0.000780197 -0.001438045 0.000379978 -0.004562654 -0.017188711 0.007957074 -0.001594033 0.011279611 -0.007941519 0.000771417 0.000296958 0.005083946 -0.000232773 -0.002098143 -0.007902112 0.001903840 0.001007616 0.008210146 0.001720015 0.000503768 -0.000644470 -0.022181751 0.005674724 -0.026149039 -0.008053042 0.018201890 0.021579691 -0.002962139 0.001400333 -0.004495599 -0.000085625 0.005191784 0.003764254 0.000966514 -0.007756165 0.001385700 0.001012776 -0.008145574 0.000068085 -0.002871458 0.004575617 -0.003695084 -0.000363524 0.005805945 0.001140022 -0.000503024 -0.007378922 0.003260033 -0.003070684 -0.007641581 0.002068470 0.001014017 0.002947073 0.003945819 -0.004376806 -0.005713091 0.001303804 0.001710968 0.000958131 -0.005076581 -0.004167922 0.004849706 0.001176679 0.003113788 -0.000134605 -0.002317917 -0.009924467 -0.005863071 -0.005805129 0.001689292 -0.001749862 0.000159043 0.005919455 -0.000151159 0.005940120 -0.007130834 0.008212866 -0.000283133 -0.002514455 0.049888455 0.012338825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1791.31961442049 -1791.31964505372 -0.000030633229 -1791.31964440762 0.000000646096 -1791.31981891881 -0.000174511190 -1791.31981926222 -0.000000343407 -1791.31981919221 0.000000070005 -1791.31982001618 -0.000000823972 -1791.31982002488 -0.000000008699 -1791.31982002635 -0.000000001470 -1791.31982002644 -0.000000000090 -1791.31982002650 -0.000000000056 -1791.31982002650 0.000000000000 -1791.31982003 12 1.784872130962e+03 -7.466548771081e+03 2.271736121106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.078645 -88.069835 -76.519889 -18.811466 -18.807579 -18.806215 -9.972185 -9.958975 -9.957905 -9.931214 -9.926000 -9.925654 -9.917918 -9.907011 -9.906003 -9.891242 -9.889744 -7.679512 -7.670414 -6.488724 -5.703061 -5.698187 -5.696867 -5.688049 -5.682985 -5.682868 -4.705096 -4.704760 -4.704684 -0.991897 -0.952860 -0.942616 -0.791563 -0.723740 -0.715542 -0.700871 -0.671464 -0.648604 -0.637688 -0.630390 -0.622243 -0.588094 -0.551616 -0.526675 -0.509508 -0.475006 -0.467882 -0.442327 -0.430547 -0.422472 -0.410728 -0.406713 -0.401599 -0.397054 -0.387238 -0.380826 -0.378724 -0.372428 -0.367239 -0.363380 -0.354764 -0.347066 -0.339949 -0.326962 -0.316798 -0.311213 -0.305088 -0.295066 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2.757522 2.704558 2.982996 2.941320 2.829947 2.916362 2.895801 2.815493 2.665511 3.015657 2.931031 2.854653 2.671055 2.581154 2.617298 2.597339 2.622918 2.710086 2.693747 2.684863 2.856545 2.729461 2.818221 3.093926 2.913136 3.015754 2.969259 2.776938 2.792915 2.631763 3.122457 4.810996 5.121234 5.390985 11.797566 11.474460 11.476649 13.838592 13.837503 13.877590 13.802405 13.870135 13.852090 25.385538 29.520506 29.778374 57.409260 57.391360 57.390722 57.407440 57.394200 57.415930 57.392003 57.392453 57.398861 57.392447 57.386206 105.852132 105.847503 105.842849 431.438642 494.970065 495.295076 1.784872130962D+03 PT10319.300S 2017-05-31T01:29:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O 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 0.248582 -0.160800 0.823882 -0.527886 -0.449607 -0.459730 0.632924 0.633747 -0.677648 0.475678 -0.666150 -0.606418 -0.817634 -0.818112 -0.879650 -0.492880 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41.41671 41.46813 41.54989 166.58241 191.46619 191.75127 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07865 -88.06984 -76.51989 -18.81147 -18.80758 -18.80622 -9.97218 -9.95897 -9.95791 -9.93121 -9.92600 -9.92565 -9.91792 -9.90701 -9.90600 -9.89124 -9.88974 -7.67951 -7.67041 -6.48872 -5.70306 -5.69819 -5.69687 -5.68805 -5.68299 -5.68287 -4.70510 -4.70476 -4.70468 -0.99190 -0.95286 -0.94262 -0.79156 -0.72374 -0.71554 -0.70087 -0.67146 -0.64860 -0.63769 -0.63039 -0.62224 -0.58809 -0.55162 -0.52667 -0.50951 -0.47501 -0.46788 -0.44233 -0.43055 -0.42247 -0.41073 -0.40671 -0.40160 -0.39705 -0.38724 -0.38083 -0.37872 -0.37243 -0.36724 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22735 0.97792 1.00764 1.07306 0.86890 1.79186 1.81004 1.79333 0.21238 0.20926 0.21207 0.60980 0.84651 0.62992 0.44559 0.86267 0.50190 0.74114 1.22721 0.97896 1.00902 1.08358 0.91872 1.80455 1.80471 1.78366 0.21096 0.21096 0.21399 0.76231 0.76375 0.50084 0.90856 0.91955 0.38781 0.74235 1.22716 0.95592 1.02503 1.03656 0.45432 1.82750 1.82776 1.83091 0.16652 0.16646 0.16286 0.51823 0.52164 0.60195 0.38709 0.35746 0.31065 1.13240 0.85932 0.94104 0.94828 0.98272 1.24050 1.18833 0.26135 0.49160 0.46148 1.13247 0.85934 0.94526 0.94441 1.12733 1.05443 1.20798 0.41920 0.31165 0.45637 1.13247 0.85933 0.94491 0.94824 1.17923 1.02396 1.18576 0.43048 0.30729 0.45638 1.17445 0.81394 0.76072 0.37989 0.90918 0.90522 0.74829 -0.22702 -0.22956 0.19215 1.17444 0.81391 0.75960 0.37487 0.90864 0.90614 0.74913 -0.34049 -0.13857 0.19563 1.17441 0.81382 0.72932 0.72883 0.81933 0.91877 0.82905 0.11004 0.23664 0.26889 1.17447 0.81397 0.77528 0.30497 0.73369 0.96406 0.82702 -0.06864 -0.11605 0.19353 1.17434 0.81401 0.74927 0.56835 0.91053 0.93042 0.79183 0.16873 0.24341 0.25071 1.17432 0.81398 0.74742 0.57432 0.92519 0.91851 0.79601 0.12021 0.20044 0.25154 1.17419 0.81430 0.72401 0.72104 0.91824 0.88347 0.93002 0.21308 0.18960 0.23872 1.17418 0.81431 0.72209 0.72927 0.94394 0.86810 0.92370 0.25652 0.16105 0.22606 1.17429 0.81437 0.72304 0.81687 0.94680 0.93557 0.80177 0.23363 0.23840 0.15287 1.17438 0.81439 0.75095 0.67305 0.95609 0.72989 0.93702 0.19619 0.07493 0.17114 1.17439 0.81440 0.75099 0.67385 0.84006 0.82536 0.95703 0.13147 0.12832 0.17952 0.51205 0.22805 0.50939 0.21216 0.50648 0.24729 0.50630 0.25271 0.51275 0.26609 0.51100 0.25767 0.50782 0.26048 0.50491 0.24249 0.50989 0.22360 0.50678 0.23951 0.50739 0.22636 0.51138 0.24333 0.50772 0.25127 0.51167 0.24645 0.51142 0.24377 0.50805 0.25191 0.51140 0.24261 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 S S P O O O 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 0.178755 -0.230296 0.879631 -0.507029 -0.458420 -0.468049 0.572740 0.596697 -0.629103 0.397689 -0.601600 -0.521935 -0.806668 -0.819225 -0.837614 -0.478051 -0.475366 0.259899 0.278452 0.246236 0.240985 0.221163 0.231332 0.231693 0.252606 0.266506 0.253708 0.266249 0.245287 0.241007 0.241882 0.244811 0.240032 0.245995 0.00000 4.69656288e-01 1.71731746e-01 -5.01859527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1937 0.4365 -1.2756 1.8008 -110.9612 -106.5089 -133.3872 -1.2448 5.9628 -0.1361 5.9912 10.4436 -16.4347 -1.2448 5.9628 -0.1361 78.4176 4.1583 57.6682 36.2963 3.7104 -24.5896 -29.7616 5.2038 19.4096 12.9555 -6903.9869 -1503.8880 -810.5307 -7.1536 296.7086 101.8732 19.6291 172.1443 13.5017 -1252.7428 -1377.3785 -409.3538 -9.8134 48.9680 31.8117 0 -1791.31982 4.711E-9 2.182E-5 4.4543015,7.7645248,-12.2188263,-0.9254584,4.4331867,-0.101222 C01 [X(C11H17O3P1S2)] 0.4696563 0.1717317 -0.5018595 @ -0.000023756 0.000006055 0.000007922 0.000006819 0.000005287 0.000005221 -0.000020008 0.000021353 0.000025065 -0.000013778 0.000047691 -0.000008627 0.000005919 0.000034438 -0.000000970 0.000025922 -0.000095635 0.000020892 -0.000000308 0.000015511 -0.000000089 0.000019350 0.000044450 -0.000002423 0.000035668 -0.000026217 0.000020311 0.000005876 -0.000046380 -0.000003038 0.000007200 0.000014171 0.000003203 -0.000000743 -0.000016516 -0.000011524 -0.000009732 -0.000011842 -0.000009059 0.000028275 -0.000022078 0.000109487 -0.000026340 0.000002425 -0.000017195 -0.000002688 -0.000055984 -0.000005766 -0.000012621 0.000026562 -0.000018126 0.000006958 0.000000884 -0.000006588 -0.000006453 0.000003615 0.000006724 -0.000007449 0.000004094 -0.000002027 -0.000001715 0.000002927 -0.000000849 0.000002939 0.000006964 -0.000002068 0.000008790 -0.000004259 -0.000043132 -0.000006298 0.000010396 -0.000027768 -0.000029308 -0.000000749 -0.000030019 -0.000004979 0.000004413 -0.000002627 0.000007374 0.000009891 -0.000001188 0.000005348 -0.000000825 -0.000003867 -0.000001891 0.000003904 0.000001157 -0.000003086 0.000007703 -0.000000210 -0.000004011 0.000003045 0.000002487 0.000000691 0.000004432 -0.000004394 0.000010870 0.000000629 -0.000001582 -0.000002838 -0.000000354 0.000000668 275.21966099999986 AuxInfo=1/0/N:13,14,16,17,15,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.4,16.1/rA:34SS1P4OOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s1;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066128 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H17O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.21966099999986 0 1 AuxInfo=1/0/N:13,14,16,17,15,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.4,16.1/rA:34SS1P4OOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s1;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24279.inp" -scrdir="/scratch/" chk=000066128-Freq.chk nprocshared=8 mem=31GB #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 000066128 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 32 32 31 16 16 16 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000045 0.094600 0.028366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.118292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.6206914781 228 512 228 77 77 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 34 34 34 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 0 275.21966099999986 AuxInfo=1/0/N:13,14,16,17,15,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.4,16.1/rA:34SS1P4OOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s1;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.455306 0.000000 7.240984 2.061076 0.000000 6.077336 3.280433 1.738887 0.000000 8.655265 3.239558 1.722745 2.630563 0.000000 7.489194 3.251374 1.723997 2.645230 2.635620 0.000000 2.826430 5.573582 5.117796 3.718078 6.282777 5.804339 0.000000 2.853926 5.173184 4.679658 3.758937 6.179199 4.678175 2.487816 0.000000 1.853591 5.802082 5.417835 4.225737 6.803011 5.751331 1.428284 1.426659 0.000000 4.655021 3.757519 2.780547 1.425852 4.014643 3.402352 2.442974 2.441743 2.802038 0.000000 4.144328 4.591495 3.898381 2.410414 4.918879 4.766335 1.415444 2.846687 2.445551 1.406194 0.000000 4.164979 4.111239 3.313924 2.472281 4.788183 3.327232 2.850089 1.416730 2.447396 1.406232 2.455196 0.000000 3.136912 6.720646 6.383328 4.937298 7.389191 7.225925 1.518125 3.890562 2.580107 3.825578 2.530138 4.367840 0.000000 3.194376 6.015381 5.637614 4.996620 7.200154 5.259982 3.892019 1.517290 2.580975 3.820709 4.363516 2.525118 5.160638 0.000000 1.893690 7.271851 7.562124 6.750819 9.134952 7.878963 3.853781 3.498320 2.882731 5.368798 5.013791 4.755698 4.203365 3.505868 0.000000 9.280389 3.603342 2.756506 3.416386 1.481439 4.045931 6.704012 7.056710 7.453386 4.736412 5.310866 5.745661 7.586811 8.218220 9.708575 0.000000 8.656548 3.659860 2.751321 4.061057 3.338168 1.483481 7.158642 5.818142 6.993835 4.801744 6.166314 4.568337 8.597357 6.144941 8.846874 4.668785 0.000000 5.013532 4.794983 4.085997 2.602406 4.778074 5.202397 2.187237 3.940543 3.447403 2.163589 1.094184 3.436067 2.741474 5.457033 5.881234 4.891597 6.601192 0.000000 5.038422 3.982415 3.064644 2.711836 4.551448 2.572095 3.944925 2.185534 3.447097 2.170382 3.440746 1.095347 5.462311 2.727637 5.494132 5.706665 3.669864 4.327303 0.000000 3.128448 7.649283 7.115787 5.556219 8.059495 7.806631 2.177998 4.279536 2.953541 4.443301 3.224827 4.877048 1.105433 5.421757 4.549202 8.325356 9.215312 3.444319 5.947469 0.000000 2.936407 7.028021 6.984260 5.692925 8.106900 7.856507 2.179004 4.227814 2.858402 4.516622 3.313564 4.895574 1.104282 5.335965 3.616088 8.266445 9.154857 3.583833 5.978680 1.767318 0.000000 4.232884 6.661740 6.318653 4.873135 7.122554 7.358243 2.170770 4.657246 3.483488 4.014923 2.611425 4.856778 1.103288 6.036522 5.178760 7.122273 8.744543 2.358682 5.925866 1.788596 1.795143 0.000000 4.206719 6.078861 5.486582 4.995962 6.977357 4.782408 4.624783 2.170704 3.444041 4.040782 4.848722 2.655699 5.983708 1.103407 4.600368 8.139018 5.553418 5.914617 2.437383 6.207552 6.281876 6.792178 0.000000 3.546098 5.869835 5.863142 5.471877 7.522715 5.557525 4.400209 2.177904 3.110711 4.334045 4.879988 3.069840 5.615572 1.107597 3.235750 8.491328 6.270104 5.953941 3.181536 6.011042 5.608495 6.479287 1.778818 0.000000 2.730052 7.058434 6.632835 5.825196 8.145555 6.259905 4.146434 2.172881 2.747809 4.571842 4.881882 3.395417 5.201936 1.103592 3.271009 9.140095 7.180568 5.961456 3.713272 5.267612 5.317000 6.184587 1.796910 1.783077 0.000000 2.501179 6.960996 7.291899 6.668613 8.938346 7.429297 4.291918 3.259350 3.118487 5.335424 5.269920 4.487480 4.947905 2.889111 1.100131 9.630421 8.268527 6.229391 5.040300 5.334960 4.498865 5.905921 3.921564 2.364537 2.773016 0.000000 2.438851 8.339073 8.663316 7.825406 10.230360 8.960871 4.754271 4.514314 3.836921 6.431880 5.999038 5.818621 4.861377 4.367895 1.101562 10.784642 9.912108 6.822214 6.543118 5.063084 4.149049 5.847194 5.433455 4.081038 3.932352 1.802167 0.000000 2.491888 6.754547 7.245617 6.495829 8.787592 7.786346 3.644529 3.739030 3.012432 5.179428 4.710019 4.790121 3.881018 4.067699 1.100232 9.217418 8.758291 5.461181 5.590638 4.450289 3.159092 4.714231 5.152148 3.730504 4.070848 1.807491 1.804766 0.000000 10.291089 4.553048 3.638115 4.323680 2.055829 4.654175 7.699068 8.024045 8.455012 5.700272 6.291082 6.680405 8.559000 9.151681 10.775261 1.099744 5.094686 5.831723 6.563106 9.246942 9.281213 8.057564 8.995352 9.458679 10.071089 10.683778 11.853652 10.304576 0.000000 9.415993 3.072546 2.927093 3.866679 2.140450 4.356761 6.915836 7.236694 7.627654 5.038049 5.588345 5.979397 7.782783 8.360795 9.632575 1.105725 4.804337 5.208292 5.943550 8.624281 8.336804 7.324883 8.346541 8.493046 9.325665 9.530593 10.700833 9.057244 1.811741 0.000000 8.827332 4.016281 3.111008 3.194578 2.129734 4.524616 6.123662 6.835491 7.036932 4.420103 4.731151 5.612353 6.851748 8.124141 9.373379 1.103686 5.400556 4.136254 5.771336 7.558846 7.573016 6.287847 8.148265 8.467951 8.966885 9.415333 10.422117 8.858623 1.808771 1.813988 0.000000 8.741245 4.596280 3.637454 4.681992 4.272116 2.057325 7.520576 5.896608 7.182367 5.247776 6.650527 4.767385 9.005373 5.986095 8.972554 5.669269 1.099751 7.197451 3.741011 9.535743 9.566662 9.258584 5.233846 6.147786 6.967064 8.315796 10.001605 9.014835 6.057431 5.876613 6.346908 0.000000 8.662219 3.140649 2.926526 4.414564 3.760548 2.141704 7.263359 5.893054 7.054036 5.021396 6.338150 4.734788 8.687168 6.164580 8.616715 4.900424 1.105744 6.798629 3.887455 9.396822 9.127209 8.848802 5.677212 6.096040 7.245825 7.993320 9.670994 8.457760 5.420445 4.784275 5.667984 1.811204 0.000000 9.575728 4.095025 3.093431 4.483983 3.080409 2.130646 7.878955 6.749319 7.854709 5.457695 6.768061 5.431960 9.264696 7.174380 9.828491 4.329940 1.103335 7.056880 4.604973 9.883978 9.878060 9.305415 6.583682 7.341170 8.196557 9.296617 10.906259 9.692625 4.531120 4.526591 5.188037 1.808919 1.814974 0.000000 C11H17O3PS2 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 0 275.21966099999986 AuxInfo=1/0/N:13,14,16,17,15,11,12,7,8,10,9,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,15.4,16.1/rA:34SS1P4OOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1s7s8;s4;s7s10;s8s10;s7;s8;s1;s5;s6;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6490079 0.1660529 0.1514549 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= 11026 NPrTT= 53055 LenC2= 9410 LenP2D= 28289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1790.87135123167 -1790.91216154766 -0.040810315986 -1791.26859571458 -0.356434166919 -1791.26612658913 0.002469125445 -1791.31665188680 -0.050525297674 -1791.31917950048 -0.002527613670 -1791.31955197826 -0.000372477789 -1791.31966440510 -0.000112426839 -1791.31967202438 -0.000007619272 -1791.31979832427 -0.000126299894 -1791.31979828278 0.000000041493 -1791.31979909964 -0.000000816867 -1791.31979949888 -0.000000399234 -1791.31979951165 -0.000000012768 -1791.31979951549 -0.000000003844 -1791.31979951560 -0.000000000111 -1791.31979951562 -0.000000000017 -1791.31979951561 0.000000000005 -1791.31979952 18 1.784872238291e+03 -7.466549063129e+03 2.271736333845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 4160749568 MDV= 3819796760 LenX= 3819796760 LenY= 3819744335 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789207. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.02D+02 7.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.86D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.50D+00 1.49D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.11D-03 3.52D-03. 69 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.28D-07 2.76D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.38D-12 3.27D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.83D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.909 3.735 184.014 -9.955 -2.850 147.709 398.039 9.419 331.580 -27.358 -13.312 327.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1625.300S 2017-05-31T01:33:27.000+02:00 -88.07864 -88.06983 -76.51988 -18.81147 -18.80757 -18.80622 -9.97219 -9.95896 -9.95791 -9.93121 -9.92600 -9.92565 -9.91792 -9.90701 -9.90600 -9.89124 -9.88974 -7.67951 -7.67041 -6.48872 -5.70306 -5.69819 -5.69686 -5.68805 -5.68298 -5.68287 -4.70509 -4.70475 -4.70468 -0.99190 -0.95286 -0.94261 -0.79156 -0.72374 -0.71554 -0.70087 -0.67146 -0.64860 -0.63769 -0.63039 -0.62224 -0.58809 -0.55161 -0.52667 -0.50951 -0.47501 -0.46788 -0.44233 -0.43055 -0.42247 -0.41073 -0.40671 -0.40160 -0.39705 -0.38724 -0.38083 -0.37872 -0.37243 -0.36724 -0.36338 -0.35477 -0.34707 -0.33995 -0.32696 -0.31680 -0.31121 -0.30509 -0.29506 -0.28273 -0.27259 -0.26775 -0.26449 -0.22530 -0.22294 -0.21757 -0.21183 -0.18987 -0.08666 -0.04739 -0.04109 -0.02088 -0.01937 0.01771 0.02045 0.02801 0.06471 0.07984 0.08883 0.09525 0.10300 0.10939 0.11646 0.11716 0.12826 0.13359 0.14223 0.14835 0.15545 0.16045 0.16357 0.16858 0.16984 0.17291 0.17575 0.17931 0.18897 0.19007 0.19424 0.22136 0.22451 0.23087 0.23558 0.24186 0.24633 0.25104 0.25349 0.26279 0.26856 0.27719 0.28205 0.29059 0.30103 0.30363 0.31038 0.32660 0.33789 0.34681 0.36890 0.37473 0.38091 0.38497 0.39649 0.40327 0.41295 0.43356 0.43946 0.44393 0.44993 0.45771 0.47312 0.47844 0.49672 0.50884 0.51877 0.53579 0.55835 0.56678 0.56985 0.58677 0.59791 0.62454 0.63941 0.64106 0.64356 0.65968 0.66511 0.67693 0.69820 0.73952 0.74555 0.75947 0.79984 0.81645 0.83545 0.83855 0.85499 0.87320 0.89611 0.90022 0.90887 0.92664 0.93363 0.96820 0.97088 0.98423 1.01002 1.02824 1.04542 1.05288 1.06506 1.07192 1.07364 1.07941 1.09544 1.10185 1.10450 1.11458 1.13877 1.16502 1.18215 1.19340 1.22375 1.29065 1.29919 1.31791 1.41722 1.49961 1.59288 1.75410 4.56409 4.69506 4.70032 5.12706 5.13575 5.15717 5.19313 5.20291 5.22711 6.22231 7.27825 7.49683 22.28825 22.47823 22.48653 22.53226 22.54644 22.58790 22.63551 22.63995 22.68995 22.69801 22.80872 41.41671 41.46813 41.54989 166.58242 191.46619 191.75127 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 S S P O O O 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 0.178806 -0.230243 0.879524 -0.506998 -0.458394 -0.468017 0.572854 0.596696 -0.629274 0.397595 -0.601545 -0.521899 -0.806691 -0.819225 -0.837628 -0.478032 -0.475250 0.259882 0.278431 0.246241 0.240984 0.221161 0.231341 0.231694 0.252600 0.266507 0.253707 0.266246 0.245289 0.241009 0.241878 0.244778 0.240004 0.245966 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 S S P O O O C C C C C C C C C C C 0.178806 -0.230243 0.879524 -0.506998 -0.458394 -0.468017 0.572854 0.596696 -0.629274 0.397595 -0.341663 -0.243468 -0.098304 -0.103589 -0.051168 0.250144 0.255498 0.00000 4.79559411e-01 -2.06920448e-01 4.78523492e-01 2.53909200e+02 3.73458700e+00 1.84013869e+02 -9.95540554e+00 -2.84993735e+00 1.47709416e+02 -5.2770 -0.0031 -0.0030 -0.0027 5.0404 8.2477 15.7224 32.3016 43.4110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0169 31.4884 43.3471 51.0892 57.4211 72.4736 79.1491 108.1978 113.0766 116.1067 127.2566 133.8026 139.3886 155.7989 171.7239 177.1044 204.2491 221.0651 238.0536 254.0279 272.3847 281.7510 295.1048 368.8013 373.9949 395.4554 402.7188 453.9988 509.0346 524.3215 539.3775 558.4730 579.6902 607.8397 642.9774 683.5588 690.9792 732.7344 734.1553 876.8502 894.4042 947.8152 948.4970 959.2228 963.1914 975.7895 985.5438 1016.7019 1030.1815 1032.7464 1046.0158 1047.7096 1112.6264 1115.6367 1131.7143 1133.1527 1142.6720 1234.8555 1295.0383 1336.9766 1356.6628 1394.9978 1400.4901 1411.8338 1420.2532 1422.4974 1425.1544 1442.6821 1456.1234 1457.4820 1458.4696 1459.1267 1466.4400 1469.7810 1471.6640 1475.9806 1484.4104 1587.0601 1594.5936 2974.6293 2983.9232 2984.9092 2985.9543 3011.1991 3056.5327 3067.9704 3088.5615 3090.6245 3091.0233 3092.7845 3132.2659 3132.7589 3133.6199 3135.3706 3148.4304 3159.4123 4.1129 6.5024 3.8438 3.3217 2.9287 3.8447 3.8046 1.0417 1.0458 1.1865 1.6254 1.6144 1.2091 3.8043 4.1196 3.1589 6.5244 3.0313 6.0122 5.5879 4.5876 9.1095 3.2655 6.1472 5.4258 6.0784 6.1970 7.8566 5.0589 3.0628 4.7076 4.9177 5.5300 4.7679 7.0811 10.7329 12.6654 3.4821 10.3141 1.3281 1.4619 3.6466 3.2230 9.5189 1.2015 7.0455 1.2718 1.8582 2.0526 4.2382 1.5633 1.5718 1.2430 1.2432 1.3056 1.2981 1.5251 1.3985 6.4930 1.1405 7.9339 1.2546 1.2670 2.4013 2.0306 1.3430 1.1217 1.0668 1.0615 1.0512 1.0499 1.0614 1.0575 1.0517 1.0517 1.1772 1.1301 7.3308 6.2328 1.0394 1.0302 1.0304 1.0367 1.0279 1.0935 1.0967 1.1046 1.1003 1.1044 1.1001 1.1032 1.1040 1.1035 1.1056 1.0925 1.0925 0.0005 0.0038 0.0043 0.0051 0.0057 0.0119 0.0140 0.0072 0.0079 0.0094 0.0155 0.0170 0.0138 0.0544 0.0716 0.0584 0.1604 0.0873 0.2007 0.2125 0.2005 0.4261 0.1676 0.4926 0.4471 0.5601 0.5922 0.9541 0.7723 0.4961 0.8069 0.9037 1.0949 1.0379 1.7248 2.9547 3.5629 1.1015 3.2754 0.6016 0.6890 1.9301 1.7084 5.1603 0.6568 3.9525 0.7278 1.1317 1.2835 2.6633 1.0078 1.0165 0.9066 0.9117 0.9852 0.9820 1.1732 1.2565 6.4159 1.2012 8.6036 1.4384 1.4641 2.8201 2.4132 1.6011 1.3423 1.3082 1.3261 1.3156 1.3158 1.3314 1.3398 1.3387 1.3420 1.5110 1.4671 10.8789 9.3375 5.4187 5.4045 5.4093 5.4458 5.4913 6.0192 6.0818 6.2084 6.1923 6.2171 6.1997 6.3772 6.3835 6.3841 6.4035 6.3805 6.4250 0.4317 0.7354 2.8992 2.8269 1.6062 4.8878 2.5105 0.3548 0.2623 0.3433 1.0882 2.3285 1.4478 1.9531 1.1709 3.0265 1.5429 0.0880 17.0066 3.4122 1.8014 15.2621 0.1131 12.3078 5.4511 12.0326 5.3272 0.2229 2.1880 0.6056 17.4318 15.3017 29.6593 2.3531 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