Gaussian 09 GINC-KIMIK2131 CBGUSER 000044819 EM64L-G09RevD.01 10-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 212.2503999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s1s11;s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11789.inp" -scrdir="/scratch/" chk=000044819.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 000044819 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 13 37 14 38 9 11 27 10 12 28 6 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 13 29 30 14 31 32 33 34 35 36 1.8163 1.3411 1.8163 1.3411 1.4592 1.4557 1.0197 1.458 1.4562 1.0197 1.5304 1.5319 1.0971 1.0972 1.5311 1.0967 1.0968 1.5283 1.0978 1.0977 1.5278 1.0973 1.0974 1.0966 1.0967 1.0969 1.0967 1.5236 1.0972 1.0975 1.5235 1.0972 1.0975 1.0953 1.0954 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 11 10 10 12 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 3 3 3 7 7 23 4 4 4 8 8 25 3 3 3 13 13 29 4 4 4 14 14 31 1 1 1 11 11 33 2 2 2 12 12 35 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 37 38 11 27 27 12 28 28 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 96.5053 96.5011 110.8639 109.6609 109.8723 110.9043 109.6888 109.8572 113.4025 109.4011 109.0646 108.9394 109.059 106.76 111.2318 109.5284 109.4109 109.6393 109.7439 107.198 113.2565 108.8555 108.8299 109.2814 109.6837 106.7222 111.1794 109.5418 109.3043 109.6919 109.9156 107.1178 110.1474 110.0519 110.3913 109.0366 109.2505 107.9174 110.3205 110.195 110.0109 109.3215 109.0806 107.8646 109.8509 109.5749 109.8968 109.6953 109.7177 108.0793 109.854 109.5638 109.8915 109.7036 109.7204 108.0817 110.3456 108.2149 108.3282 110.9835 110.894 107.9737 110.3424 108.2174 108.3359 110.9773 110.8924 107.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 11 11 11 27 27 27 9 9 9 27 27 27 12 12 12 28 28 28 10 10 10 28 28 28 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 33 34 12 35 36 7 23 24 7 23 24 13 29 30 13 29 30 8 25 26 8 25 26 14 31 32 14 31 32 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 179.9767 -58.4157 58.407 179.9792 -58.4212 58.4085 -179.5477 -59.2984 59.7187 58.954 179.2033 -61.7796 -178.4825 60.9425 -57.6762 -57.1085 -177.6834 63.6979 -179.5535 59.6392 -59.1653 58.922 -61.8853 179.3102 -178.4842 60.9357 -57.6759 -57.0586 -177.6387 63.7497 -178.7357 -57.3782 59.8544 -56.9077 64.4498 -178.3175 59.5268 -179.1157 -61.8831 -176.8103 -55.0369 60.9203 61.1043 -177.1223 -61.1651 -55.0698 66.7037 -177.3392 -178.5388 -57.1405 59.9413 60.1685 -178.4332 -61.3513 -57.3237 64.0747 -178.8435 179.5862 58.7264 -58.9979 58.0515 -62.8083 179.4675 -58.6211 -179.481 62.7948 -179.1207 -57.7926 59.9342 59.5687 -179.1032 -61.3764 -57.9586 63.3696 -178.9037 -179.984 60.0635 -59.9479 -59.4819 -179.4343 60.5543 59.1017 -60.8508 179.1378 -179.9803 60.0703 -59.9376 -59.4847 -179.4341 60.5579 59.1083 -60.8411 179.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 9870 NPrTT= 46724 LenC2= 7345 LenP2D= 22703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00231 0.00304 0.00310 0.00352 0.00365 0.00394 0.00402 0.00439 0.00455 0.00837 0.00917 0.00952 0.02353 0.02415 0.03483 0.03498 0.03512 0.03534 0.04317 0.04389 0.04495 0.04617 0.04805 0.04815 0.04830 0.04834 0.05211 0.05227 0.05444 0.05570 0.05616 0.05670 0.05764 0.05786 0.08364 0.08386 0.08400 0.08403 0.08963 0.09036 0.09147 0.09190 0.10916 0.10975 0.11860 0.11869 0.12239 0.12252 0.12253 0.12306 0.12568 0.12609 0.12720 0.12756 0.13389 0.13500 0.16004 0.16856 0.20003 0.21836 0.21879 0.21903 0.21909 0.21921 0.21954 0.22033 0.22081 0.22454 0.22873 0.23118 0.24875 0.26298 0.26334 0.27060 0.29284 0.29371 0.29507 0.29602 0.30011 0.30028 0.30208 0.33808 0.33934 0.33947 0.33960 0.33963 0.33983 0.33994 0.34003 0.34006 0.34015 0.34033 0.34039 0.34053 0.34055 0.34120 0.34142 0.34205 0.34205 0.34243 0.35364 0.37107 0.37326 0.37480 0.39232 0.44392 0.44530 RFO step: Lambda=-8.83832709D-09. 1 2 0.00101588 0.00000068 0.00000033 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 R35 R36 R37 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 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 3.59850 2.61781 3.59846 2.61783 2.79863 2.79320 1.94753 2.79861 2.79319 1.94754 2.92026 2.91950 2.09795 2.09725 2.91953 2.09793 2.09724 2.91197 2.09242 2.10022 2.91199 2.09240 2.10022 2.09440 2.11714 2.11712 2.09439 2.90472 2.09062 2.11413 2.90476 2.09061 2.11413 2.08644 2.08032 2.08644 2.08031 1.67946 1.67942 2.00988 1.93754 1.94463 2.01007 1.93753 1.94461 1.97227 1.90678 1.90571 1.91151 1.90862 1.85527 1.97202 1.90684 1.90578 1.91153 1.90869 1.85532 1.97078 1.92274 1.90444 1.89484 1.90809 1.85964 1.97097 1.92271 1.90436 1.89478 1.90805 1.85962 1.93700 1.88264 1.96716 1.90883 1.90578 1.86010 1.93685 1.96719 1.88266 1.90584 1.90886 1.86012 1.91036 1.88691 1.98120 1.90531 1.91354 1.86475 1.91018 1.88698 1.98122 1.90540 1.91351 1.86480 1.89092 1.89168 1.91169 1.93666 1.92009 1.91235 1.89102 1.89168 1.91171 1.93652 1.92008 1.91238 3.01563 -1.16464 0.92103 3.01497 -1.16540 0.92031 -3.11980 -1.02909 1.01953 0.93323 3.02395 -1.21062 2.96398 0.89038 -1.17511 -1.09262 3.11697 1.05148 -3.11881 1.02055 -1.02813 0.93410 -1.20972 3.02478 2.96531 0.89167 -1.17394 -1.09116 3.11839 1.05278 -3.13962 -1.00703 1.01538 -1.00693 1.12565 -3.13512 1.01535 -3.13525 -1.11283 -3.13215 -1.01038 1.02542 1.02100 -3.14042 -1.10462 -1.00557 1.11619 -3.13119 -3.13185 -1.01004 1.02568 1.02138 -3.14000 -1.10427 -1.00531 1.11650 -3.13095 -3.13255 1.07562 -0.95363 1.01319 -1.06182 -3.09108 -1.00899 -3.08400 1.16993 -3.13170 -0.95281 1.07652 1.01398 -3.09032 -1.06099 -1.00813 1.17075 -3.08311 3.08786 1.01316 -1.10599 -1.13317 3.07532 0.95616 0.90407 -1.17063 2.99340 3.08782 1.01314 -1.10595 -1.13318 3.07532 0.95623 0.90414 -1.17054 2.99356 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00007 0.00002 0.00004 -0.00003 -0.00001 -0.00009 0.00004 -0.00002 0.00003 0.00004 0.00000 -0.00009 0.00005 -0.00002 0.00002 0.00004 -0.00009 -0.00001 0.00010 0.00002 -0.00010 0.00008 -0.00009 0.00000 0.00010 0.00002 -0.00009 0.00007 0.00176 0.00173 0.00188 0.00162 0.00159 0.00173 0.00051 0.00052 0.00047 0.00054 0.00055 0.00050 -0.00090 -0.00082 -0.00083 -0.00092 -0.00084 -0.00085 0.00053 0.00049 0.00054 0.00056 0.00051 0.00056 -0.00077 -0.00070 -0.00071 -0.00079 -0.00071 -0.00073 -0.00036 -0.00032 -0.00037 -0.00035 -0.00031 -0.00036 -0.00035 -0.00032 -0.00037 -0.00047 -0.00051 -0.00048 -0.00049 -0.00053 -0.00049 -0.00048 -0.00051 -0.00048 -0.00037 -0.00039 -0.00040 -0.00041 -0.00043 -0.00043 -0.00036 -0.00038 -0.00039 -0.00008 -0.00002 -0.00002 -0.00008 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 -0.00016 -0.00010 -0.00010 -0.00018 -0.00012 -0.00012 -0.00013 -0.00007 -0.00007 0.00057 0.00062 0.00058 0.00044 0.00050 0.00046 0.00050 0.00055 0.00051 0.00054 0.00059 0.00055 0.00042 0.00046 0.00042 0.00047 0.00051 0.00047 3.59848 2.61786 3.59844 2.61788 2.79867 2.79325 1.94753 2.79865 2.79323 1.94753 2.92024 2.91949 2.09796 2.09725 2.91950 2.09795 2.09726 2.91196 2.09241 2.10023 2.91197 2.09240 2.10024 2.09441 2.11715 2.11714 2.09440 2.90481 2.09063 2.11409 2.90484 2.09063 2.11410 2.08643 2.08031 2.08643 2.08030 1.67949 1.67945 2.00990 1.93753 1.94460 2.01010 1.93752 1.94458 1.97228 1.90680 1.90571 1.91151 1.90861 1.85526 1.97207 1.90684 1.90576 1.91153 1.90868 1.85529 1.97075 1.92277 1.90445 1.89481 1.90809 1.85964 1.97097 1.92275 1.90438 1.89475 1.90806 1.85960 1.93702 1.88257 1.96721 1.90886 1.90578 1.86008 1.93685 1.96723 1.88260 1.90585 1.90890 1.86009 1.91036 1.88681 1.98124 1.90529 1.91358 1.86479 1.91018 1.88688 1.98127 1.90538 1.91353 1.86484 1.89083 1.89167 1.91179 1.93668 1.91999 1.91243 1.89093 1.89168 1.91181 1.93655 1.91999 1.91245 3.01739 -1.16290 0.92291 3.01659 -1.16381 0.92204 -3.11929 -1.02857 1.02000 0.93377 3.02449 -1.21012 2.96308 0.88957 -1.17594 -1.09353 3.11613 1.05063 -3.11827 1.02104 -1.02759 0.93466 -1.20922 3.02535 2.96454 0.89098 -1.17465 -1.09194 3.11768 1.05205 -3.13998 -1.00735 1.01501 -1.00728 1.12534 -3.13548 1.01500 -3.13556 -1.11320 -3.13262 -1.01089 1.02494 1.02051 -3.14095 -1.10511 -1.00605 1.11568 -3.13167 -3.13223 -1.01044 1.02529 1.02097 -3.14043 -1.10470 -1.00567 1.11612 -3.13134 -3.13262 1.07560 -0.95365 1.01311 -1.06185 -3.09109 -1.00906 -3.08402 1.16992 -3.13186 -0.95291 1.07641 1.01380 -3.09044 -1.06111 -1.00826 1.17068 -3.08318 3.08843 1.01378 -1.10541 -1.13273 3.07581 0.95662 0.90457 -1.17008 2.99391 3.08836 1.01372 -1.10541 -1.13276 3.07579 0.95666 0.90461 -1.17002 2.99403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004730 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.598529e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 13 37 14 38 9 11 27 10 12 28 6 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 13 29 30 14 31 32 33 34 35 36 1.9042 1.3853 1.9042 1.3853 1.481 1.4781 1.0306 1.481 1.4781 1.0306 1.5453 1.5449 1.1102 1.1098 1.545 1.1102 1.1098 1.5409 1.1073 1.1114 1.541 1.1073 1.1114 1.1083 1.1203 1.1203 1.1083 1.5371 1.1063 1.1187 1.5371 1.1063 1.1188 1.1041 1.1009 1.1041 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 9 9 11 10 10 12 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 3 3 3 7 7 23 4 4 4 8 8 25 3 3 3 13 13 29 4 4 4 14 14 31 1 1 1 11 11 33 2 2 2 12 12 35 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 37 38 11 27 27 12 28 28 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 96.2261 96.2235 115.1575 111.0129 111.4193 115.1686 111.0121 111.4179 113.0028 109.2507 109.1892 109.5214 109.3558 106.2994 112.9882 109.2541 109.1932 109.5228 109.36 106.3021 112.9171 110.1648 109.1162 108.5663 109.3252 106.5493 112.9283 110.1632 109.1115 108.5631 109.3234 106.5487 110.9821 107.8671 112.7102 109.3679 109.1932 106.576 110.9734 112.7118 107.8686 109.1964 109.3697 106.5772 109.4558 108.1118 113.5141 109.166 109.638 106.8424 109.4454 108.1158 113.5155 109.1711 109.636 106.8451 108.3417 108.3851 109.5318 110.9623 110.0132 109.5696 108.3475 108.3851 109.5329 110.9546 110.0125 109.5713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 38 11 11 11 27 27 27 9 9 9 27 27 27 12 12 12 28 28 28 10 10 10 28 28 28 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 33 34 12 35 36 7 23 24 7 23 24 13 29 30 13 29 30 8 25 26 8 25 26 14 31 32 14 31 32 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 172.7829 -66.7288 52.7713 172.7449 -66.7727 52.73 -178.7514 -58.9623 58.4151 53.4702 173.2594 -69.3633 169.8236 51.0153 -67.3287 -62.6023 178.5894 60.2454 -178.6945 58.4732 -58.9074 53.5202 -69.3121 173.3073 169.8999 51.0891 -67.2618 -62.5187 178.6705 60.3196 -179.8869 -57.6987 58.1772 -57.693 64.4951 -179.629 58.1755 -179.6363 -63.7604 -179.4591 -57.8908 58.7522 58.4988 -179.9329 -63.2899 -57.6151 63.9532 -179.4038 -179.442 -57.8712 58.7674 58.5205 -179.9087 -63.2701 -57.5999 63.9709 -179.3905 -179.4816 61.6288 -54.639 58.0515 -60.8381 -177.1058 -57.8108 -176.7004 67.0319 -179.433 -54.5921 61.6798 58.097 -177.0621 -60.7903 -57.7619 67.079 -176.6491 176.9212 58.0498 -63.3687 -64.9259 176.2027 54.7842 51.7991 -67.0722 171.5093 176.9189 58.0485 -63.3665 -64.9265 176.2031 54.7881 51.8037 -67.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2503999999999 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74099 1.22745 0.97608 1.01037 1.06543 0.88410 1.78945 1.79621 1.81276 0.21233 0.21118 0.20951 0.58753 0.67597 0.87489 0.33547 0.56715 1.02746 0.74099 1.22745 0.97608 1.01037 1.06543 0.88409 1.78945 1.79623 1.81275 0.21233 0.21118 0.20952 0.58749 0.67619 0.87471 0.33545 0.56766 1.02709 1.15936 0.83093 0.83926 0.75917 0.90507 1.02377 1.12620 0.06463 0.24422 0.29023 1.15936 0.83093 0.83905 0.75909 0.90542 1.02568 1.12437 0.06482 0.24684 0.28858 1.17426 0.81421 0.72455 0.60314 0.86626 0.88522 0.92293 0.04751 0.14039 0.19938 1.17426 0.81422 0.72467 0.60334 0.86667 0.88505 0.92358 0.04978 0.13592 0.20513 1.17426 0.81417 0.72500 0.60566 0.86440 0.88583 0.92621 0.06571 0.14917 0.18875 1.17426 0.81417 0.72530 0.60546 0.86486 0.88499 0.92667 0.06604 0.14372 0.19170 1.17429 0.81421 0.73279 0.60960 0.83147 0.87460 0.94689 0.03448 0.11975 0.27440 1.17429 0.81420 0.73288 0.60985 0.83165 0.87471 0.94657 0.03477 0.12051 0.27498 1.17427 0.81426 0.73273 0.59314 0.81589 0.88165 0.96016 -0.00748 0.10905 0.22162 1.17427 0.81426 0.73272 0.59320 0.81599 0.88139 0.96004 -0.00768 0.10915 0.22144 1.17425 0.81417 0.71583 0.79100 0.82589 0.89669 0.95966 0.10423 0.17890 0.30184 1.17425 0.81417 0.71583 0.79102 0.82597 0.89669 0.95958 0.10435 0.17905 0.30169 0.51933 0.28770 0.51873 0.28517 0.51917 0.28620 0.51864 0.28204 0.51605 0.26408 0.51933 0.29584 0.51620 0.26139 0.51921 0.29446 0.52046 0.26142 0.52281 0.28827 0.52298 0.28772 0.52066 0.26035 0.51380 0.25116 0.51380 0.25158 0.51787 0.25038 0.52028 0.28180 0.51791 0.25044 0.52028 0.28208 0.51575 0.23815 0.51235 0.20488 0.51574 0.23822 0.51239 0.20482 0.51575 0.38603 0.51574 0.38608 0.0044 0.0044 2.2251 2.2251 -124.0177 -105.8010 -104.6674 22.7215 -0.0471 -0.0603 -12.5224 5.6944 6.8280 22.7215 -0.0471 -0.0603 0.8553 -0.0065 0.8020 0.0821 0.4581 51.9297 -0.0799 0.0293 1.7726 17.9286 -20853.1240 -337.5953 -187.7078 2098.0864 -5.3751 115.6589 -0.0098 4.2966 -0.1618 -3452.1785 -3552.0820 -78.0595 -3.2723 1.1034 56.4253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2503999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s1s11;s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.011669 0.000000 4.141296 12.929046 0.000000 12.928320 4.141257 8.888073 0.000000 7.863206 9.173815 3.875080 5.067041 0.000000 9.173928 7.863680 5.067376 3.875109 1.545333 0.000000 6.607669 10.439335 2.490408 6.413302 1.544934 2.576973 0.000000 10.438696 6.607616 6.413264 2.490277 2.576769 1.544951 3.958050 0.000000 5.293268 11.739687 1.480973 7.639066 2.572041 3.953697 1.540946 5.148799 0.000000 11.739826 5.293570 7.639590 1.480961 3.953685 2.572230 5.149191 1.540957 6.488949 0.000000 2.798400 14.224201 1.478100 10.134252 5.068058 6.395475 3.845828 7.644192 2.497839 8.955856 0.000000 14.224205 2.798495 10.134831 1.478093 6.395399 5.068362 7.644667 3.845813 8.955753 2.497978 11.436028 0.000000 1.904246 15.363644 2.461912 11.337559 6.318120 7.508465 4.936946 8.863439 3.818981 10.077750 1.537111 12.573699 0.000000 15.362629 1.904223 11.337493 2.461764 7.507928 6.318215 8.863485 4.936633 10.076993 3.819080 12.572886 1.537131 13.780345 0.000000 7.984873 9.306788 4.173574 5.182363 1.110186 2.179874 2.183028 2.802112 2.808448 4.242406 5.215277 6.566326 6.572356 7.592804 0.000000 7.932373 9.265440 4.171447 5.185422 1.109818 2.178801 2.180612 2.804793 2.798766 4.237932 5.199997 6.557156 6.494724 7.531165 1.776458 0.000000 9.307474 7.985702 5.183134 4.173583 2.179910 1.110176 2.802474 2.183053 4.242558 2.808870 6.566659 5.215957 7.594134 6.572452 2.537282 3.094393 0.000000 9.266033 7.933313 5.185902 4.171820 2.178850 1.109814 2.805133 2.180678 4.238250 2.798946 6.557699 5.200415 7.531879 6.495544 3.094404 2.530071 1.776479 0.000000 6.723770 10.504697 2.711562 6.609983 2.189118 2.816996 1.107259 4.259768 2.164964 5.278254 4.099813 7.745379 4.959853 9.004407 3.103127 2.546663 3.132075 2.589611 0.000000 6.793443 10.531652 2.723196 6.596855 2.178671 2.808993 1.111390 4.246859 2.177889 5.272569 4.125480 7.743598 5.070828 9.045355 2.531339 3.095415 2.576077 3.138435 1.778274 0.000000 10.503308 6.723574 6.609393 2.711708 2.816553 2.189106 4.259482 1.107250 5.277511 2.164926 7.744443 4.099604 9.003484 4.959782 3.131397 2.588965 3.103121 2.546830 4.469771 4.793040 0.000000 10.530578 6.792882 6.596656 2.722622 2.808779 2.178626 4.246707 1.111390 5.271931 2.177875 7.742713 4.125340 9.045124 5.069673 2.575651 3.138207 2.531166 3.095419 4.793161 4.432393 1.778259 0.000000 5.365357 11.836360 2.104472 7.746967 2.829260 4.257928 2.176146 5.295409 1.108307 6.687254 2.728871 9.096124 4.063372 10.123742 3.178550 2.601408 4.790867 4.429594 2.497553 3.092601 5.190061 5.494597 0.000000 5.494974 11.821434 2.174761 7.690739 2.775995 4.228604 2.182842 5.239722 1.120343 6.650709 2.805472 9.057726 4.257589 10.113024 2.548475 3.080982 4.437805 4.763798 3.091180 2.557026 5.416023 5.123901 1.786612 0.000000 11.822045 5.495699 7.691488 2.174763 4.228633 2.775918 5.240082 2.182886 6.650828 1.120334 9.058040 2.806105 10.114294 4.257753 4.437978 4.763535 2.548701 3.080535 5.416566 5.124545 3.091158 2.557381 7.022060 6.777568 0.000000 11.837304 5.365729 7.748095 2.104481 4.258243 2.829927 5.296388 2.176177 6.687834 1.108305 9.096993 2.728653 10.125131 4.063844 4.791004 4.429347 3.179738 2.602175 5.191444 5.495937 2.497215 3.092589 6.809449 7.022495 1.786618 0.000000 4.441677 12.962707 1.030591 8.981402 4.122428 5.141634 2.668109 6.553290 2.085660 7.679999 2.087940 10.168623 2.709498 11.439292 4.347420 4.654097 5.033890 5.306723 2.958293 2.459583 6.912068 6.693041 2.975307 2.550514 7.581053 7.828757 0.000000 12.961563 4.441136 8.981151 1.030591 5.141374 4.122350 6.553122 2.668289 7.679318 2.085641 10.167696 2.087919 11.439051 2.708626 5.033146 5.306680 4.346881 4.654363 6.912448 6.692798 2.959230 2.459226 7.827585 7.580132 2.550184 2.975339 9.054884 0.000000 3.000986 14.247615 2.103663 10.152683 5.140343 6.540016 4.104200 7.680591 2.671960 9.048335 1.106309 11.490546 2.168689 12.546644 5.335798 5.032759 6.887797 6.657729 4.283211 4.639458 7.621560 7.815495 2.432519 3.029365 9.283958 9.150487 2.979263 10.204107 0.000000 2.886783 14.505847 2.180799 10.386983 5.366233 6.749851 4.287550 7.912328 2.883097 9.270819 1.118748 11.723490 2.184071 12.823579 5.279866 5.568466 6.850915 7.077873 4.777288 4.441818 8.060950 7.853768 3.239476 2.740836 9.330305 9.536450 2.507923 10.310662 1.786820 0.000000 14.248628 3.001189 10.154156 2.103705 6.540404 5.141395 7.681910 4.104398 9.048942 2.672747 11.491473 1.106305 12.548416 2.168770 6.887955 6.657134 5.337842 5.033911 7.623338 7.817601 4.282486 4.639577 9.150087 9.284345 3.031301 2.432875 10.206047 2.979293 11.528665 11.878904 0.000000 14.506216 2.886928 10.387651 2.180811 6.749880 5.366215 7.912674 4.287637 9.270856 2.882782 11.723666 1.118750 12.824674 2.184064 6.851145 7.077490 5.280187 5.568012 8.061410 7.854513 4.777252 4.442405 9.535742 9.330346 2.740938 3.238286 10.311674 2.508362 11.878156 11.966318 1.786850 0.000000 2.484238 15.443731 2.713389 11.468451 6.534340 7.608604 5.077784 9.024352 4.157008 10.158625 2.189988 12.652404 1.104099 13.922695 6.753245 6.883963 7.533485 7.656742 5.134455 4.969441 9.293448 9.180580 4.648389 4.536968 10.073147 10.231325 2.524869 11.559616 3.094119 2.579554 12.636340 12.809608 0.000000 2.497948 15.303231 2.740381 11.346515 6.426554 7.525593 5.023964 8.907251 4.067897 10.059332 2.175504 12.538667 1.100855 13.757028 6.852976 6.515495 7.682988 7.389105 4.805548 5.264652 8.986442 9.218924 4.153034 4.739477 10.145060 9.986722 3.111370 11.543314 2.469892 3.095075 12.419503 12.836765 1.801431 0.000000 15.441565 2.484214 11.467383 2.713074 7.607483 6.533662 9.023483 5.077129 10.157042 4.156520 12.650544 2.189905 13.921607 1.104095 7.531483 7.655930 6.752044 6.884079 9.293499 9.179546 5.134689 4.967804 10.229356 10.071014 4.536031 4.648389 11.558734 2.523683 12.633543 12.807442 3.094106 2.579392 14.060270 13.980780 0.000000 15.301940 2.497942 11.346416 2.740173 7.524958 6.426927 8.907442 5.023533 10.058470 4.068309 12.537741 2.175512 13.756834 1.100855 7.681166 7.388193 6.853425 6.517067 8.987820 9.219347 4.805215 5.262885 9.985186 10.143482 4.740014 4.154304 11.543544 3.110141 12.417612 12.835546 2.470002 3.095074 13.981656 13.681105 1.801445 0.000000 1.385287 17.816273 4.931851 13.793606 8.766399 9.971404 7.404020 11.318059 6.238966 12.537460 3.801871 15.031201 2.473328 16.228950 8.994911 8.867828 10.058997 9.950324 7.363263 7.525699 11.410311 11.494920 6.340472 6.584733 12.579122 12.549943 5.114802 13.896580 4.066009 4.077787 14.979607 15.291791 2.761733 2.666969 16.373846 16.173187 0.000000 17.815142 1.385298 13.793575 4.931640 9.970761 8.766549 11.318164 7.403607 12.536598 6.239096 15.030304 3.801865 16.228994 2.473268 10.057471 9.949330 8.995249 8.868779 11.411406 11.495356 7.362872 7.524429 12.548321 12.577629 6.585157 6.340943 13.896972 5.113936 14.977642 15.290524 4.065911 4.078003 16.375095 16.173492 2.762032 2.666609 18.670982 0.000000 5.8415878 0.0628314 0.0624892 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= 171 172 173 173 175 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 46724 LenC2= 7261 LenP2D= 22381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.88D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 170 171 172 173 174 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1299.84472665432 -1299.93590080799 -0.091174153661 -1300.15636134137 -0.220460533385 -1300.15846064327 -0.002099301896 -1300.16520993359 -0.006749290320 -1300.16523587007 -0.000025936482 -1300.16525188840 -0.000016018333 -1300.16558900448 -0.000337116077 -1300.16558913223 -0.000000127752 -1300.16558912399 0.000000008238 -1300.16558917786 -0.000000053863 -1300.16558917867 -0.000000000810 -1300.16558917872 -0.000000000052 -1300.16558918 13 1.296372192784e+03 -5.032364578111e+03 1.451298541320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73602262e-03 1.73794374e-03 8.75427568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013429243 -0.034698466 -0.001643625 -0.013415665 0.034680367 -0.001751026 0.000073369 0.004416678 -0.011923149 -0.001552501 -0.004815681 -0.012139054 0.003925920 0.003041739 0.001014664 0.002752628 -0.007566483 0.001536428 -0.004543898 -0.002084007 -0.003145048 0.001421260 0.008658495 -0.002694719 -0.012485785 0.009703923 -0.001231373 0.009812733 -0.011279110 -0.001273014 0.009818634 0.005476918 -0.000348553 -0.009530235 -0.005808494 -0.000207391 -0.011000100 0.015152683 -0.001519392 0.010952844 -0.015137504 -0.001455359 -0.001172243 -0.005926271 0.006011429 -0.000287873 -0.005326770 -0.006027783 0.000112811 0.005899101 0.005876041 -0.000182202 0.005114518 -0.005918948 0.002509221 0.004115382 -0.004496835 0.000889940 0.005296311 0.006725017 -0.001900879 -0.003831962 -0.004395339 -0.000415954 -0.005009549 0.006464499 0.002252416 -0.003290904 -0.005550828 -0.002613558 -0.012911661 0.009095229 0.003187119 0.012807044 0.008967597 -0.002102398 0.003159301 -0.005518076 -0.000688157 0.008342897 0.006716360 0.000691346 -0.008258287 0.006715592 -0.000576588 -0.002807175 -0.004815235 0.005842411 -0.012282646 0.007868771 0.000542023 0.002796402 -0.004891654 -0.005705331 0.012341932 0.007871245 -0.003714271 0.003613614 0.005898007 -0.005420558 0.002654404 -0.003639374 0.003746389 -0.003575943 0.005874207 0.005376759 -0.002713717 -0.003712880 0.013811662 0.015264798 0.000725903 -0.013840530 -0.015211880 0.000937666 0.034698466 0.008219061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.18211463128 -1300.18212259445 -0.000007963165 -1300.18212257208 0.000000022366 -1300.18212262428 -0.000000052203 -1300.18212262520 -0.000000000923 -1300.18212262525 -0.000000000048 -1300.18212262525 0.000000000006 -1300.18212263 7 1.295285497590e+03 -4.995313273234e+03 1.433487441974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.073881 -88.073868 -13.982482 -13.982480 -9.926205 -9.926191 -9.925951 -9.925947 -9.918660 -9.918657 -9.892985 -9.892903 -9.892059 -9.892051 -7.675730 -7.675718 -5.699121 -5.699108 -5.694545 -5.694533 -5.683945 -5.683933 -0.824542 -0.824395 -0.731610 -0.720414 -0.711462 -0.682334 -0.645003 -0.622039 -0.596276 -0.556210 -0.543092 -0.542617 -0.522794 -0.517043 -0.443647 -0.441573 -0.424820 -0.418772 -0.416179 -0.402841 -0.399641 -0.391575 -0.371418 -0.369522 -0.356107 -0.354703 -0.341741 -0.334585 -0.326247 -0.316438 -0.315444 -0.309913 -0.305397 -0.288978 -0.287088 -0.285276 -0.285033 -0.278638 -0.273204 -0.197250 -0.197229 -0.170742 -0.170589 0.002891 0.003062 0.018924 0.019337 0.069954 0.072269 0.081532 0.088774 0.095983 0.099213 0.111292 0.114561 0.125307 0.127791 0.131211 0.140367 0.148504 0.152856 0.155089 0.167523 0.168248 0.172603 0.177784 0.180211 0.187075 0.189729 0.194463 0.196600 0.200897 0.207288 0.218242 0.221205 0.222556 0.231353 0.237950 0.239450 0.249164 0.265561 0.275482 0.283934 0.290814 0.292281 0.292664 0.302462 0.307412 0.311820 0.323541 0.331805 0.351881 0.352122 0.355675 0.367254 0.376421 0.376880 0.410039 0.416416 0.436534 0.452499 0.454991 0.472515 0.476984 0.486790 0.494194 0.496901 0.508688 0.512541 0.520091 0.556917 0.571804 0.572567 0.580054 0.599028 0.602751 0.643248 0.705801 0.708643 0.726906 0.766186 0.771749 0.785168 0.811460 0.840341 0.859725 0.878557 0.885274 0.900270 0.909661 0.941877 0.965651 0.967815 0.975103 0.977692 0.993403 1.001986 1.004146 1.011723 1.022298 1.036394 1.060967 1.095576 1.100050 1.100906 1.131389 1.136044 1.139490 1.152094 1.166596 1.170462 1.190781 1.195392 1.233153 1.242237 1.272540 1.345945 1.456555 1.552212 1.584410 5.116679 5.116726 5.142055 5.142094 5.194652 5.195513 7.311751 7.313448 22.480071 22.513621 22.533803 22.565912 22.599695 22.617231 22.623777 22.647520 22.674590 22.682806 31.510547 31.512154 191.534963 191.537054 121.096340 121.096340 22.049066 22.049068 15.957863 15.957881 15.958884 15.958871 15.958978 15.959322 15.959071 15.957548 15.957546 15.957550 18.391332 18.391331 17.451393 17.451393 17.458757 17.458757 17.473732 17.473731 1.734826 1.737314 1.391455 1.619465 1.678050 1.610245 1.758876 1.874420 1.763597 1.548090 1.352112 1.415939 1.443255 1.200662 0.994478 1.082079 0.907282 1.324189 1.197807 0.936238 1.105001 1.267256 1.114124 1.358281 1.386410 1.241273 1.344307 1.249695 1.273554 1.149843 1.436207 1.113819 1.265677 1.261051 1.168225 1.585750 1.754393 1.017191 1.648932 1.799351 1.799775 1.651964 1.655535 1.672545 1.667956 1.813574 1.810200 1.193811 1.166857 0.928416 1.190145 1.069611 1.063024 1.045706 1.085313 1.124520 1.515121 1.201689 1.290156 1.167558 0.973014 1.503509 1.236310 1.381019 1.148290 1.236107 1.331429 1.361671 1.204684 1.163007 1.331092 1.313936 1.324438 1.207498 1.568624 1.362802 1.547602 1.560054 1.690871 1.535335 1.532596 1.595640 0.984256 1.238792 1.211039 1.237591 1.021129 1.184557 2.000991 1.450135 1.484142 1.549938 2.134425 1.462661 1.770966 2.191404 1.925790 1.475048 2.703310 2.368839 2.338475 2.510490 2.093944 1.785752 2.689583 2.565691 2.686509 2.516033 2.296753 1.875778 1.710072 2.659420 2.704593 2.175665 2.390696 2.381680 2.180627 2.101025 2.501404 2.647658 2.506745 2.447766 2.486191 2.385441 3.073111 2.358552 3.051127 2.769597 2.692081 2.816809 2.958934 3.045733 3.045474 2.496550 3.106629 2.822137 3.056042 3.003332 2.999051 2.829746 2.592926 2.488192 2.537260 2.654306 2.596846 2.583224 2.671245 2.635860 2.611547 2.593958 2.549008 2.579672 2.867134 2.811726 2.699101 2.700042 2.791951 3.140756 3.531715 3.282373 13.844290 13.844288 13.886499 13.886462 13.876774 13.877150 29.665961 29.667167 57.409573 57.407102 57.414215 57.412722 57.399710 57.383571 57.386844 57.391422 57.380671 57.370659 80.073012 80.072784 495.051825 495.054141 1.295285497590D+03 PT1426.300S 2017-05-10T23:56:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.004332 -0.004441 -0.242845 -0.244127 -0.377839 -0.382606 -0.399157 -0.397170 -0.412465 -0.414413 -0.295304 -0.294798 -0.762446 -0.762599 0.192964 0.196109 0.194631 0.199321 0.219878 0.184835 0.222409 0.186338 0.218121 0.188917 0.189306 0.218993 0.235038 0.234619 0.231758 0.197919 0.231651 0.197637 0.246105 0.282764 0.246040 0.282787 0.098224 0.098181 0.00000 -9.92619 -9.92595 -9.92595 -9.91866 -9.91866 -9.89298 -9.89290 -9.89206 -9.89205 -7.67573 -7.67572 -5.69912 -5.69911 -5.69455 -5.69453 -5.68395 -5.68393 -0.82454 -0.82439 -0.73161 -0.72041 -0.71146 -0.68233 -0.64500 -0.62204 -0.59628 -0.55621 -0.54309 -0.54262 -0.52279 -0.51704 -0.44365 -0.44157 -0.42482 -0.41877 -0.41618 -0.40284 -0.39964 -0.39158 -0.37142 -0.36952 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1.13604 1.13949 1.15209 1.16660 1.17046 1.19078 1.19539 1.23315 1.24224 1.27254 1.34594 1.45655 1.55221 1.58441 5.11668 5.11673 5.14206 5.14209 5.19465 5.19551 7.31175 7.31345 22.48007 22.51362 22.53380 22.56591 22.59969 22.61723 22.62378 22.64752 22.67459 22.68281 31.51055 31.51215 191.53496 191.53705 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 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0.10306 0.24931 0.18196 -0.18845 -0.14360 -0.09217 0.08422 -0.05877 0.00529 -0.00436 0.08323 -0.06292 0.26091 0.25286 -0.15437 -0.15336 -0.01100 0.00596 0.00071 -0.00504 -0.01134 0.02283 -0.02178 0.00976 -0.00533 -0.00185 -0.00257 0.00192 -0.03138 -0.03118 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74103 1.22740 0.97684 1.01007 1.06865 0.89619 1.78916 1.79599 1.81104 0.21268 0.21151 0.20992 0.57812 0.66743 0.85061 0.39514 0.61238 0.99771 0.74103 1.22740 0.97684 1.01007 1.06866 0.89619 1.78916 1.79592 1.81110 0.21269 0.21152 0.20992 0.57812 0.66663 0.85140 0.39516 0.61068 0.99934 1.15937 0.83100 0.83405 0.76158 0.89212 0.99954 1.14909 0.08210 0.23803 0.33911 1.15937 0.83100 0.83404 0.76155 0.89214 1.00128 1.14736 0.08209 0.24028 0.33684 1.17430 0.81424 0.72331 0.61883 0.85695 0.87871 0.91740 0.04918 0.13940 0.19411 1.17430 0.81424 0.72331 0.61885 0.85695 0.87871 0.91740 0.04924 0.13934 0.19424 1.17430 0.81420 0.72388 0.62029 0.85652 0.87903 0.92134 0.06392 0.14626 0.19306 1.17430 0.81420 0.72389 0.62026 0.85650 0.87910 0.92126 0.06387 0.14639 0.19292 1.17435 0.81425 0.73151 0.62076 0.81518 0.86827 0.93736 0.03628 0.12453 0.25704 1.17435 0.81425 0.73151 0.62078 0.81524 0.86818 0.93739 0.03630 0.12447 0.25714 1.17433 0.81431 0.73183 0.60457 0.80186 0.87867 0.94770 0.00155 0.11277 0.22340 1.17433 0.81431 0.73183 0.60455 0.80178 0.87858 0.94786 0.00160 0.11253 0.22359 1.17437 0.81417 0.71862 0.78840 0.78613 0.88255 0.95462 0.11163 0.17186 0.28872 1.17437 0.81417 0.71861 0.78845 0.78605 0.88260 0.95467 0.11164 0.17172 0.28886 0.51353 0.29824 0.51328 0.29400 0.51353 0.29821 0.51328 0.29399 0.51210 0.26917 0.51333 0.30621 0.51210 0.26916 0.51333 0.30623 0.51596 0.27101 0.51310 0.30629 0.51310 0.30625 0.51596 0.27102 0.50667 0.25275 0.50667 0.25277 0.51415 0.25776 0.51124 0.28890 0.51415 0.25774 0.51124 0.28896 0.51141 0.24486 0.50956 0.21755 0.51142 0.24488 0.50956 0.21753 0.49511 0.40509 0.49510 0.40509 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 S S N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.051886 -0.051837 -0.285986 -0.285948 -0.366429 -0.366569 -0.392804 -0.392685 -0.379533 -0.379598 -0.290993 -0.290957 -0.691082 -0.691155 0.188236 0.192719 0.188262 0.192728 0.218729 0.180456 0.218736 0.180439 0.213024 0.180610 0.180649 0.213015 0.240578 0.240556 0.228097 0.199854 0.228117 0.199800 0.243728 0.272896 0.243704 0.272911 0.099806 0.099807 0.00000 -5.19580464e-05 1.73209149e-03 4.43328113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0044 1.1268 1.1268 -131.7130 -104.4654 -104.6615 22.6940 -0.0823 0.0014 -18.0997 9.1479 8.9518 22.6940 -0.0823 0.0014 0.2966 0.0446 -4.3544 -0.0649 -0.0987 -35.5342 -0.0028 -0.0102 1.6143 3.4787 -22552.2776 -339.9618 -199.2210 2032.6743 -8.0837 108.6034 0.2942 -1.2999 0.1032 -3544.0277 -3657.4095 -79.6463 -0.1524 -0.1464 56.4336 0 -1300.1821226 6.146E-9 7.881E-6 -13.4566768,6.8012306,6.6554462,16.8724228,-0.0612199,0.0010179 C01 [X(C10H24N2S2)] -0.000052 0.0017321 0.4433281 @ 0.000002664 -0.000006677 -0.000001338 -0.000002887 0.000007672 -0.000000743 -0.000003486 0.000023323 -0.000008021 0.000004345 -0.000021398 -0.000009618 0.000001395 0.000007607 0.000000260 -0.000006465 -0.000017491 0.000000577 -0.000003518 0.000000463 -0.000000422 0.000005444 0.000011875 -0.000001403 -0.000013146 -0.000003665 -0.000000601 0.000015999 0.000000264 0.000000140 0.000011683 -0.000026010 0.000007910 -0.000010172 0.000023841 0.000009351 -0.000002267 0.000033727 -0.000003987 0.000002388 -0.000032752 -0.000003649 0.000003539 -0.000002088 0.000000084 -0.000001857 0.000001065 -0.000000449 -0.000002325 0.000003313 0.000002351 0.000002530 0.000002153 -0.000000417 0.000003167 -0.000002217 0.000000236 -0.000002018 0.000001532 -0.000000816 -0.000004158 -0.000000458 -0.000000399 0.000001422 -0.000004872 -0.000001204 0.000004975 -0.000000893 0.000000131 -0.000000125 0.000000936 0.000000106 -0.000000787 -0.000000729 0.000002110 -0.000005342 0.000002726 0.000001388 0.000000615 -0.000008192 0.000005919 -0.000000928 0.000006605 0.000005066 -0.000002759 0.000003939 -0.000000373 -0.000003133 0.000009075 -0.000003219 0.000002640 -0.000003090 -0.000000862 0.000002324 -0.000009254 -0.000001753 0.000006926 -0.000004102 -0.000001324 -0.000004704 -0.000002893 0.000001284 -0.000006391 0.000002986 -0.000002120 0.000004165 0.000003746 0.000000747 0.000001265 0.000004810 0.000002792 -0.000001018 -0.000004877 0.000002264 212.2503999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s1s11;s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000044819 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.2503999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s1s11;s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5462.inp" -scrdir="/scratch/" chk=000044819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044819 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000051 0.000010 0.012481 0.003839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.352222e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.3582175407 204 456 204 65 65 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 38 38 38 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 0 212.2503999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s1s11;s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.011669 0.000000 4.141297 12.929045 0.000000 12.928320 4.141257 8.888072 0.000000 7.863207 9.173815 3.875080 5.067040 0.000000 9.173928 7.863680 5.067376 3.875109 1.545333 0.000000 6.607669 10.439334 2.490407 6.413301 1.544934 2.576973 0.000000 10.438696 6.607615 6.413264 2.490277 2.576769 1.544951 3.958050 0.000000 5.293268 11.739687 1.480972 7.639066 2.572041 3.953698 1.540946 5.148799 0.000000 11.739826 5.293570 7.639589 1.480961 3.953684 2.572230 5.149190 1.540956 6.488949 0.000000 2.798400 14.224201 1.478100 10.134252 5.068058 6.395476 3.845828 7.644193 2.497839 8.955856 0.000000 14.224205 2.798495 10.134830 1.478093 6.395399 5.068362 7.644667 3.845813 8.955754 2.497979 11.436028 0.000000 1.904246 15.363644 2.461912 11.337559 6.318121 7.508466 4.936946 8.863439 3.818981 10.077750 1.537111 12.573699 0.000000 15.362628 1.904223 11.337492 2.461764 7.507927 6.318214 8.863484 4.936632 10.076993 3.819080 12.572885 1.537131 13.780345 0.000000 7.984874 9.306788 4.173574 5.182363 1.110186 2.179873 2.183028 2.802111 2.808448 4.242405 5.215277 6.566326 6.572357 7.592803 0.000000 7.932373 9.265440 4.171446 5.185422 1.109818 2.178802 2.180612 2.804793 2.798766 4.237932 5.199997 6.557156 6.494725 7.531165 1.776458 0.000000 9.307474 7.985701 5.183133 4.173583 2.179910 1.110176 2.802473 2.183054 4.242558 2.808870 6.566659 5.215957 7.594134 6.572452 2.537282 3.094394 0.000000 9.266033 7.933312 5.185902 4.171820 2.178850 1.109813 2.805133 2.180678 4.238250 2.798945 6.557699 5.200415 7.531880 6.495543 3.094403 2.530071 1.776479 0.000000 6.723770 10.504697 2.711562 6.609982 2.189117 2.816995 1.107259 4.259767 2.164965 5.278254 4.099814 7.745378 4.959853 9.004406 3.103126 2.546663 3.132075 2.589611 0.000000 6.793443 10.531652 2.723196 6.596855 2.178672 2.808994 1.111390 4.246860 2.177889 5.272569 4.125480 7.743598 5.070829 9.045355 2.531339 3.095415 2.576077 3.138435 1.778274 0.000000 10.503308 6.723574 6.609393 2.711708 2.816552 2.189105 4.259482 1.107249 5.277511 2.164925 7.744442 4.099605 9.003484 4.959782 3.131396 2.588965 3.103121 2.546830 4.469771 4.793040 0.000000 10.530578 6.792882 6.596655 2.722622 2.808778 2.178625 4.246707 1.111390 5.271931 2.177875 7.742712 4.125341 9.045124 5.069673 2.575650 3.138206 2.531166 3.095418 4.793160 4.432393 1.778259 0.000000 5.365357 11.836360 2.104472 7.746966 2.829260 4.257927 2.176145 5.295408 1.108306 6.687253 2.728871 9.096123 4.063372 10.123741 3.178550 2.601408 4.790867 4.429594 2.497553 3.092601 5.190060 5.494596 0.000000 5.494974 11.821434 2.174761 7.690740 2.775995 4.228605 2.182842 5.239722 1.120343 6.650709 2.805471 9.057727 4.257589 10.113024 2.548476 3.080982 4.437805 4.763798 3.091180 2.557027 5.416023 5.123901 1.786612 0.000000 11.822045 5.495699 7.691488 2.174763 4.228632 2.775918 5.240081 2.182887 6.650828 1.120335 9.058040 2.806105 10.114294 4.257753 4.437977 4.763535 2.548701 3.080534 5.416565 5.124545 3.091158 2.557381 7.022059 6.777569 0.000000 11.837305 5.365728 7.748095 2.104481 4.258243 2.829927 5.296388 2.176177 6.687835 1.108305 9.096993 2.728653 10.125132 4.063843 4.791004 4.429347 3.179738 2.602175 5.191445 5.495938 2.497215 3.092589 6.809449 7.022496 1.786617 0.000000 4.441677 12.962706 1.030591 8.981401 4.122428 5.141634 2.668109 6.553289 2.085659 7.679999 2.087940 10.168623 2.709498 11.439291 4.347420 4.654097 5.033889 5.306723 2.958293 2.459582 6.912068 6.693040 2.975306 2.550514 7.581052 7.828757 0.000000 12.961563 4.441136 8.981151 1.030591 5.141374 4.122350 6.553122 2.668289 7.679319 2.085641 10.167696 2.087919 11.439052 2.708625 5.033146 5.306680 4.346882 4.654363 6.912447 6.692798 2.959230 2.459226 7.827584 7.580133 2.550185 2.975339 9.054884 0.000000 3.000985 14.247615 2.103663 10.152683 5.140343 6.540016 4.104200 7.680592 2.671960 9.048335 1.106310 11.490547 2.168690 12.546644 5.335799 5.032759 6.887797 6.657729 4.283212 4.639458 7.621560 7.815495 2.432519 3.029365 9.283958 9.150488 2.979263 10.204108 0.000000 2.886783 14.505846 2.180799 10.386983 5.366233 6.749852 4.287550 7.912329 2.883097 9.270818 1.118748 11.723490 2.184072 12.823578 5.279866 5.568466 6.850915 7.077873 4.777289 4.441818 8.060950 7.853767 3.239476 2.740835 9.330305 9.536451 2.507923 10.310662 1.786821 0.000000 14.248628 3.001189 10.154156 2.103705 6.540404 5.141394 7.681910 4.104398 9.048942 2.672747 11.491473 1.106306 12.548416 2.168770 6.887954 6.657134 5.337842 5.033911 7.623338 7.817601 4.282486 4.639577 9.150086 9.284345 3.031301 2.432875 10.206047 2.979294 11.528666 11.878904 0.000000 14.506216 2.886927 10.387651 2.180812 6.749880 5.366215 7.912675 4.287637 9.270857 2.882782 11.723667 1.118750 12.824675 2.184064 6.851145 7.077490 5.280187 5.568013 8.061410 7.854514 4.777253 4.442405 9.535742 9.330347 2.740939 3.238286 10.311674 2.508362 11.878157 11.966319 1.786851 0.000000 2.484239 15.443731 2.713389 11.468450 6.534340 7.608604 5.077784 9.024352 4.157008 10.158625 2.189988 12.652404 1.104099 13.922694 6.753245 6.883963 7.533485 7.656742 5.134455 4.969440 9.293447 9.180579 4.648389 4.536968 10.073147 10.231326 2.524870 11.559616 3.094119 2.579554 12.636340 12.809608 0.000000 2.497948 15.303230 2.740381 11.346515 6.426554 7.525594 5.023964 8.907251 4.067896 10.059332 2.175503 12.538667 1.100855 13.757027 6.852976 6.515495 7.682988 7.389105 4.805548 5.264652 8.986442 9.218924 4.153034 4.739476 10.145059 9.986722 3.111369 11.543314 2.469892 3.095075 12.419503 12.836766 1.801431 0.000000 15.441565 2.484214 11.467382 2.713073 7.607483 6.533662 9.023482 5.077128 10.157042 4.156520 12.650544 2.189905 13.921607 1.104094 7.531482 7.655930 6.752044 6.884078 9.293498 9.179546 5.134689 4.967804 10.229356 10.071015 4.536031 4.648388 11.558734 2.523683 12.633543 12.807442 3.094106 2.579391 14.060269 13.980780 0.000000 15.301940 2.497942 11.346415 2.740173 7.524957 6.426927 8.907442 5.023532 10.058470 4.068309 12.537741 2.175512 13.756834 1.100855 7.681165 7.388193 6.853426 6.517067 8.987819 9.219348 4.805215 5.262885 9.985186 10.143482 4.740014 4.154304 11.543544 3.110140 12.417612 12.835545 2.470002 3.095074 13.981656 13.681104 1.801445 0.000000 1.385287 17.816273 4.931851 13.793606 8.766399 9.971404 7.404020 11.318059 6.238966 12.537460 3.801871 15.031201 2.473327 16.228949 8.994912 8.867828 10.058997 9.950324 7.363264 7.525699 11.410311 11.494920 6.340472 6.584733 12.579122 12.549944 5.114802 13.896580 4.066009 4.077788 14.979607 15.291791 2.761733 2.666969 16.373846 16.173187 0.000000 17.815142 1.385299 13.793575 4.931640 9.970760 8.766549 11.318163 7.403607 12.536598 6.239096 15.030304 3.801864 16.228995 2.473268 10.057470 9.949330 8.995249 8.868779 11.411405 11.495356 7.362872 7.524429 12.548320 12.577630 6.585157 6.340943 13.896971 5.113936 14.977642 15.290524 4.065911 4.078002 16.375094 16.173491 2.762032 2.666608 18.670982 0.000000 C10H24N2S2 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 0 212.2503999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s3;s4;s1s11;s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.8415872 0.0628314 0.0624892 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= 9870 NPrTT= 46724 LenC2= 7261 LenP2D= 22381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.88D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 170 171 172 174 174 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1299.88249164538 -1299.95773447558 -0.075242830198 -1300.16915409252 -0.211419616944 -1300.17329498666 -0.004140894137 -1300.18192153586 -0.008626549206 -1300.18195861878 -0.000037082922 -1300.18198021940 -0.000021600613 -1300.18212711506 -0.000146895665 -1300.18212720370 -0.000000088641 -1300.18212719409 0.000000009614 -1300.18212728469 -0.000000090603 -1300.18212728615 -0.000000001461 -1300.18212728617 -0.000000000017 -1300.18212728619 -0.000000000022 -1300.18212729 14 1.295285500982e+03 -4.995313303684e+03 1.433487457875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943153. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.04D-15 1.00D-09 XBig12= 1.92D+02 4.42D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 1.36D+01 8.56D-01. 114 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 6.88D-02 4.97D-02. 114 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 2.74D-05 5.19D-04. 45 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 7.45D-10 2.81D-06. 3 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 3.23D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 504 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.699 -2.687 133.417 0.003 -0.016 110.103 286.453 -10.596 233.379 0.012 -0.039 187.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.700S 2017-05-11T00:03:20.000+02:00 -88.07388 -88.07387 -13.98248 -13.98248 -9.92621 -9.92619 -9.92595 -9.92595 -9.91866 -9.91866 -9.89298 -9.89290 -9.89206 -9.89205 -7.67573 -7.67572 -5.69912 -5.69911 -5.69455 -5.69453 -5.68395 -5.68393 -0.82454 -0.82439 -0.73161 -0.72041 -0.71146 -0.68233 -0.64500 -0.62204 -0.59628 -0.55621 -0.54309 -0.54262 -0.52279 -0.51704 -0.44365 -0.44157 -0.42482 -0.41877 -0.41618 -0.40284 -0.39964 -0.39158 -0.37142 -0.36952 -0.35611 -0.35470 -0.34174 -0.33458 -0.32625 -0.31644 -0.31544 -0.30991 -0.30540 -0.28898 -0.28709 -0.28528 -0.28503 -0.27864 -0.27320 -0.19725 -0.19723 -0.17074 -0.17059 0.00289 0.00306 0.01892 0.01934 0.06995 0.07227 0.08153 0.08877 0.09598 0.09921 0.11129 0.11456 0.12531 0.12779 0.13121 0.14037 0.14850 0.15286 0.15509 0.16752 0.16825 0.17260 0.17778 0.18021 0.18707 0.18973 0.19446 0.19660 0.20090 0.20729 0.21824 0.22120 0.22256 0.23135 0.23795 0.23945 0.24916 0.26556 0.27548 0.28393 0.29081 0.29228 0.29266 0.30246 0.30741 0.31182 0.32354 0.33180 0.35188 0.35212 0.35568 0.36725 0.37642 0.37688 0.41004 0.41642 0.43653 0.45250 0.45499 0.47252 0.47698 0.48679 0.49419 0.49690 0.50869 0.51254 0.52009 0.55692 0.57180 0.57257 0.58005 0.59903 0.60275 0.64325 0.70580 0.70864 0.72691 0.76619 0.77175 0.78517 0.81146 0.84034 0.85972 0.87856 0.88527 0.90027 0.90966 0.94188 0.96565 0.96782 0.97510 0.97769 0.99340 1.00199 1.00415 1.01172 1.02230 1.03639 1.06097 1.09558 1.10005 1.10091 1.13139 1.13604 1.13949 1.15209 1.16660 1.17046 1.19078 1.19539 1.23315 1.24224 1.27254 1.34594 1.45655 1.55221 1.58441 5.11668 5.11673 5.14205 5.14209 5.19466 5.19552 7.31175 7.31345 22.48007 22.51362 22.53380 22.56591 22.59970 22.61723 22.62378 22.64752 22.67459 22.68281 31.51055 31.51215 191.53496 191.53705 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 S S N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.051886 -0.051836 -0.285986 -0.285949 -0.366430 -0.366573 -0.392804 -0.392684 -0.379533 -0.379597 -0.290994 -0.290955 -0.691086 -0.691161 0.188237 0.192719 0.188263 0.192730 0.218730 0.180455 0.218737 0.180439 0.213026 0.180610 0.180649 0.213016 0.240578 0.240556 0.228098 0.199854 0.228117 0.199800 0.243729 0.272898 0.243706 0.272912 0.099807 0.099808 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 S S N N C C C C C C C C C C 0.047921 0.047972 -0.045408 -0.045394 0.014526 0.014420 0.006381 0.006491 0.014103 0.014068 0.136958 0.136962 -0.174459 -0.174543 0.00000 -2.61057340e-05 5.45414120e-04 4.43332148e-01 2.37698503e+02 -2.68659525e+00 1.33417377e+02 2.61739217e-03 -1.61960223e-02 1.10103155e+02 -2.5408 0.0011 0.0027 0.0029 4.7107 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