Gaussian 09 GINC-KIMIK2023 CBGUSER 000215257 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.18939999999992 1 1 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15845.inp" -scrdir="/scratch/" chk=000215257.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215257 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 32 14 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 31.9720718 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 3 9 3 4 7 8 5 14 6 15 16 6 17 18 19 20 9 10 21 22 23 11 12 24 13 25 13 26 27 1.8355 1.7447 1.5515 1.5443 1.4951 1.5134 1.5245 1.1191 1.53 1.1118 1.1124 1.5338 1.111 1.1125 1.1105 1.1089 1.4014 1.3983 1.1096 1.1064 1.1057 1.3904 1.3994 1.0903 1.4013 1.0942 1.402 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 7 1 1 1 2 2 5 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 5 5 19 2 2 9 2 2 2 21 21 22 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 4 7 8 7 8 8 2 5 14 5 14 14 6 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 21 22 23 22 23 23 7 11 11 12 24 24 13 25 25 13 26 26 12 27 27 93.9735 106.5516 109.4017 110.2082 110.6228 110.7193 109.3017 107.9226 110.9015 108.1187 107.3275 110.4367 112.0657 106.103 110.5918 109.943 112.0128 111.2417 106.9871 106.6181 110.9511 112.684 111.0611 111.0176 104.602 105.9383 111.3627 111.4948 111.0098 111.6816 105.4666 115.3776 123.804 120.8184 111.1338 111.6731 111.7338 106.6001 107.882 107.5732 113.3017 125.4507 121.2458 118.0538 121.9555 119.9907 118.1451 121.3226 120.5323 120.9677 119.4569 119.5754 120.7689 119.5516 119.6794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 3 4 4 4 7 7 7 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 10 10 2 2 9 9 1 1 7 7 7 7 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 5 14 7 11 1 5 14 1 5 14 1 5 14 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 4 19 20 1 11 1 11 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -1.4269 115.8691 -120.8961 1.2118 -179.2751 120.9241 1.3407 -121.0858 1.3051 -118.2783 119.2952 -118.8979 121.5187 -0.9079 -17.497 -139.1795 102.8945 101.3269 -20.3556 -138.2816 -137.3447 100.9728 -16.9532 -0.5098 179.5375 -117.5907 62.4566 120.2464 -59.7063 64.9058 -176.1992 -55.6569 -177.4624 -58.5674 61.9749 -55.3575 63.5374 -175.9203 -102.338 136.6076 19.6957 15.3215 -105.7329 137.3551 136.7309 15.6765 -101.2354 27.0258 -93.7762 148.721 147.7942 26.9922 -90.5105 -92.5194 146.6785 29.1758 -26.315 94.7154 -147.8903 94.6691 -144.3004 -26.9061 -149.3953 -28.3649 89.0294 -0.6027 179.8612 179.3515 -0.1846 -179.9357 0.147 0.1141 -179.8032 -179.3526 0.5778 0.1244 -179.9453 0.0086 -179.9551 179.9276 -0.0361 -0.0009 179.953 -179.9319 0.022 -0.0656 179.9806 179.8981 -0.0558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5844 LenP2D= 20039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.42D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00306 0.00502 0.01353 0.01379 0.01890 0.02056 0.02068 0.02082 0.02086 0.02097 0.02128 0.02152 0.02288 0.04083 0.04416 0.04539 0.04665 0.04992 0.05119 0.05375 0.05656 0.05833 0.05899 0.06164 0.07081 0.07168 0.07258 0.07749 0.07964 0.08893 0.09760 0.11194 0.14253 0.15089 0.15949 0.15973 0.15998 0.16012 0.16021 0.16170 0.17368 0.18872 0.21455 0.21856 0.22374 0.22876 0.24586 0.25357 0.26079 0.27762 0.28816 0.29551 0.30630 0.31643 0.32033 0.32342 0.32475 0.32533 0.32598 0.32671 0.33009 0.33059 0.33216 0.33668 0.34141 0.34244 0.34362 0.34876 0.39527 0.42023 0.44688 0.45551 0.46242 0.47761 RFO step: Lambda=-6.21968004D-09. 1 2 0.00017067 0.00000003 0.00000304 0.00000304 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 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 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 3.56896 3.46062 2.95959 2.91514 2.86192 2.88756 2.92653 2.08073 2.90571 2.07818 2.08530 2.95288 2.08371 2.07961 2.08233 2.08121 2.66460 2.65338 2.08036 2.07862 2.08096 2.66091 2.67382 2.06968 2.67417 2.06685 2.67504 2.06651 2.06769 1.53612 1.79453 1.84667 1.95760 1.98232 1.96606 1.91118 1.85337 2.02002 1.88285 1.83865 1.87348 1.98518 1.82382 1.91020 1.85600 2.00354 1.96033 1.90245 1.86184 1.90677 1.93211 1.95022 1.93741 1.87603 1.83725 1.93233 1.92565 1.93066 1.95868 1.88000 1.98203 2.16670 2.13180 1.89237 1.89600 1.90729 1.91674 1.92623 1.92463 1.98598 2.20188 2.09468 2.05741 2.13173 2.09404 2.06810 2.11041 2.10467 2.10191 2.08604 2.09523 2.11235 2.08180 2.08902 -0.53416 1.49885 -2.53818 0.30969 -2.87075 2.71592 0.56442 -1.55686 0.63214 -1.51935 2.64255 -1.45070 2.68099 0.55971 -0.69397 -2.84791 1.38270 1.29283 -0.86111 -2.91369 -2.80476 1.32449 -0.72809 -0.43397 2.78461 -2.38932 0.82925 1.67921 -1.38539 1.02183 3.10414 -1.07849 3.03660 -1.16428 0.93628 -1.02278 1.05953 -3.12310 -2.26817 1.90420 -0.15844 -0.22691 -2.33772 1.88282 1.82008 -0.29073 -2.35338 0.55731 -1.52957 2.67408 2.64966 0.56278 -1.51675 -1.44725 2.74906 0.66953 -0.19974 1.88825 -2.29481 1.88310 -2.31210 -0.21198 -2.30608 -0.21809 1.88203 0.02503 -3.08035 3.09137 -0.01400 3.07631 -0.07028 0.01807 -3.12852 -3.09688 0.04862 0.00366 -3.13402 -0.01224 3.12872 3.13423 -0.00799 0.00181 -3.13563 3.13951 0.00206 0.00261 3.14004 -3.13835 -0.00092 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00010 0.00001 0.00004 -0.00001 -0.00001 -0.00009 0.00000 0.00004 0.00000 -0.00001 -0.00008 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00004 0.00004 -0.00001 0.00000 -0.00008 -0.00005 -0.00001 0.00006 0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00003 0.00003 -0.00003 0.00004 -0.00011 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00014 0.00008 0.00009 -0.00010 -0.00005 -0.00018 -0.00008 -0.00020 -0.00015 -0.00006 -0.00018 -0.00012 -0.00003 -0.00015 0.00022 0.00024 0.00019 0.00023 0.00025 0.00020 0.00022 0.00024 0.00020 0.00006 0.00005 0.00003 0.00002 0.00001 0.00000 0.00004 0.00001 0.00005 0.00008 0.00006 0.00009 0.00006 0.00003 0.00007 -0.00002 -0.00003 0.00007 -0.00007 -0.00008 0.00002 0.00004 0.00004 0.00014 -0.00025 -0.00032 -0.00024 -0.00027 -0.00033 -0.00026 -0.00024 -0.00030 -0.00022 0.00019 0.00022 0.00022 0.00024 0.00027 0.00026 0.00010 0.00014 0.00013 0.00004 -0.00001 0.00004 -0.00001 0.00004 0.00007 0.00003 0.00006 -0.00008 -0.00005 -0.00002 0.00001 -0.00003 -0.00003 -0.00006 -0.00005 0.00002 0.00007 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00006 -0.00003 -0.00009 0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00017 0.00015 0.00012 -0.00014 -0.00006 -0.00021 -0.00009 -0.00026 -0.00020 -0.00008 -0.00025 -0.00020 -0.00008 -0.00025 0.00027 0.00026 0.00024 0.00031 0.00030 0.00028 0.00026 0.00025 0.00023 0.00008 0.00003 0.00004 -0.00001 0.00008 0.00003 0.00008 0.00007 0.00009 0.00011 0.00010 0.00011 0.00005 0.00004 0.00006 -0.00009 -0.00017 -0.00007 -0.00012 -0.00020 -0.00010 0.00004 -0.00004 0.00006 -0.00034 -0.00039 -0.00036 -0.00035 -0.00041 -0.00038 -0.00031 -0.00036 -0.00033 0.00027 0.00034 0.00033 0.00039 0.00045 0.00045 0.00028 0.00034 0.00034 0.00004 -0.00003 0.00008 0.00001 0.00004 0.00006 -0.00001 0.00001 -0.00008 -0.00009 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 3.56914 3.46049 2.95952 2.91521 2.86196 2.88756 2.92644 2.08073 2.90576 2.07817 2.08530 2.95277 2.08373 2.07962 2.08233 2.08121 2.66458 2.65338 2.08036 2.07862 2.08096 2.66092 2.67381 2.06968 2.67416 2.06685 2.67504 2.06651 2.06769 1.53615 1.79456 1.84670 1.95759 1.98229 1.96606 1.91117 1.85338 2.01990 1.88277 1.83868 1.87355 1.98528 1.82388 1.91015 1.85596 2.00354 1.96029 1.90251 1.86191 1.90682 1.93207 1.95023 1.93740 1.87594 1.83727 1.93237 1.92560 1.93068 1.95868 1.87999 1.98205 2.16667 2.13182 1.89237 1.89601 1.90728 1.91673 1.92623 1.92464 1.98602 2.20187 2.09465 2.05741 2.13174 2.09402 2.06811 2.11039 2.10467 2.10191 2.08605 2.09523 2.11234 2.08182 2.08902 -0.53398 1.49900 -2.53806 0.30955 -2.87081 2.71570 0.56433 -1.55712 0.63195 -1.51943 2.64231 -1.45090 2.68091 0.55946 -0.69370 -2.84765 1.38293 1.29314 -0.86081 -2.91341 -2.80450 1.32474 -0.72786 -0.43389 2.78464 -2.38928 0.82925 1.67930 -1.38536 1.02191 3.10421 -1.07840 3.03671 -1.16418 0.93639 -1.02273 1.05957 -3.12304 -2.26825 1.90404 -0.15851 -0.22703 -2.33792 1.88272 1.82012 -0.29077 -2.35331 0.55697 -1.52997 2.67372 2.64931 0.56238 -1.51712 -1.44756 2.74870 0.66920 -0.19946 1.88859 -2.29448 1.88348 -2.31165 -0.21153 -2.30580 -0.21775 1.88237 0.02506 -3.08038 3.09145 -0.01399 3.07635 -0.07022 0.01806 -3.12851 -3.09697 0.04853 0.00365 -3.13404 -0.01224 3.12874 3.13422 -0.00800 0.00181 -3.13565 3.13952 0.00205 0.00261 3.14005 -3.13836 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001011 0.000171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355702e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 3 9 3 4 7 8 5 14 6 15 16 6 17 18 19 20 9 10 21 22 23 11 12 24 13 25 13 26 27 1.8886 1.8313 1.5661 1.5426 1.5145 1.528 1.5487 1.1011 1.5376 1.0997 1.1035 1.5626 1.1027 1.1005 1.1019 1.1013 1.41 1.4041 1.1009 1.1 1.1012 1.4081 1.4149 1.0952 1.4151 1.0937 1.4156 1.0936 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 7 1 1 1 2 2 5 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 5 5 19 2 2 9 2 2 2 21 21 22 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 4 7 8 7 8 8 2 5 14 5 14 14 6 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 21 22 23 22 23 23 7 11 11 12 24 24 13 25 25 13 26 26 12 27 27 88.0131 102.8189 105.8063 112.1623 113.5789 112.647 109.5028 106.1905 115.7388 107.8795 105.3468 107.3423 113.7423 104.4971 109.4463 106.3412 114.7945 112.3184 109.0025 106.6754 109.2496 110.702 111.7396 111.0052 107.4888 105.2669 110.7142 110.3318 110.6189 112.2242 107.7162 113.5617 124.1429 122.1432 108.4249 108.6327 109.2794 109.821 110.365 110.273 113.7884 126.1586 120.016 117.881 122.1389 119.9795 118.4932 120.9179 120.5886 120.4308 119.5214 120.0478 121.0288 119.2785 119.6923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 3 4 4 4 7 7 7 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 10 10 2 2 9 9 1 1 7 7 7 7 24 24 9 9 25 25 10 10 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 5 14 7 11 1 5 14 1 5 14 1 5 14 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 4 19 20 1 11 1 11 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -30.6048 85.8776 -145.4272 17.7438 -164.4818 155.6105 32.3388 -89.2015 36.2192 -87.0525 151.4072 -83.1189 153.6094 32.0691 -39.7613 -163.173 79.2227 74.0738 -49.3379 -166.9422 -160.7008 75.8876 -41.7168 -24.8647 159.5463 -136.8982 47.5127 96.2119 -79.3772 58.5466 177.8542 -61.793 173.9844 -66.7081 53.6448 -58.6008 60.7067 -178.9404 -129.9565 109.1029 -9.078 -13.0008 -133.9414 107.8777 104.283 -16.6577 -134.8386 31.9313 -87.6381 153.2137 151.8144 32.2451 -86.9031 -82.9213 157.5093 38.3611 -11.444 108.1886 -131.4832 107.8935 -132.4738 -12.1457 -132.1285 -12.4959 107.8322 1.4339 -176.491 177.1225 -0.8023 176.2594 -4.0267 1.0354 -179.2508 -177.4384 2.7858 0.2096 -179.5662 -0.7016 179.2625 179.5781 -0.4578 0.1039 -179.6586 179.8804 0.1179 0.1496 179.9112 -179.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.18939999999992 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743919 0.000000 1.835521 1.551519 0.000000 3.799095 1.544276 2.481355 0.000000 2.773042 2.477931 1.524477 2.445858 0.000000 3.609853 2.456930 2.452311 1.530032 1.533757 0.000000 2.634815 1.495117 2.486714 2.499320 3.508878 3.339652 0.000000 3.798648 1.513432 2.513944 2.515749 3.562112 3.673673 2.453919 0.000000 1.744716 2.448505 2.618587 3.514952 3.670449 3.857120 1.401377 3.493481 0.000000 3.967663 2.552807 3.829840 3.133882 4.741469 4.246550 1.398291 3.067111 2.434520 0.000000 2.791279 3.753078 3.994620 4.704555 4.972674 5.048429 2.432788 4.678707 1.390399 2.838992 0.000000 4.511522 3.805110 4.863593 4.413810 5.800235 5.342261 2.398730 4.355190 2.774542 1.399358 2.437160 0.000000 4.055018 4.269861 4.930595 5.057267 5.896861 5.677771 2.778587 5.014957 2.394818 2.437829 1.401347 1.402045 0.000000 2.428814 2.207292 1.119101 3.250979 2.204140 3.337158 3.237907 2.492993 3.372286 4.516689 4.702849 5.571484 5.649109 0.000000 4.333084 2.197417 3.359969 1.111812 3.378921 2.202799 2.524171 3.122891 3.632215 2.689034 4.583413 3.861682 4.661085 4.214635 0.000000 4.672748 2.189546 3.097734 1.112406 2.987790 2.193568 3.352603 2.512530 4.476841 3.826108 5.691912 5.185564 5.973008 3.571833 1.787805 0.000000 3.638853 3.128292 2.183938 3.004177 1.111001 2.193501 4.383824 3.841833 4.649301 5.581065 5.989986 6.733328 6.906515 2.359179 4.047661 3.164756 0.000000 2.735552 3.364391 2.206786 3.377769 1.112533 2.194111 4.105323 4.551153 3.911573 5.380247 5.068250 6.264260 6.136152 2.860019 4.160777 4.030264 1.759335 0.000000 3.624652 3.009335 3.010710 2.193617 2.192446 1.110465 3.425126 4.410793 3.713392 4.239289 4.696705 5.111417 5.306418 4.044727 2.400144 3.066058 3.054404 2.385713 0.000000 4.649030 3.387387 3.377514 2.194105 2.199738 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-0.09454 -0.22392 -0.06275 0.01032 0.07308 0.05699 -0.07357 -0.07798 0.03111 0.03358 0.04268 -0.03239 0.03001 -0.04371 -0.04760 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74106 1.22731 0.97836 1.00605 1.09006 0.86440 1.78953 1.79627 1.81098 0.21199 0.21070 0.20808 0.59055 0.68109 0.87150 0.26003 0.44814 0.82825 1.15946 0.83071 0.82525 0.85228 1.00489 0.99143 1.00061 0.19128 0.17706 0.17383 1.17446 0.81394 0.72536 0.76648 0.87140 0.71380 0.97795 0.11472 0.04337 0.29362 1.17439 0.81407 0.73860 0.65931 0.91305 0.91627 0.78042 0.16656 0.11044 0.08989 1.17426 0.81424 0.72406 0.61602 0.89749 0.93507 0.84653 0.10629 0.21724 0.06890 1.17424 0.81429 0.72323 0.63570 0.92474 0.84959 0.90674 0.21516 0.09033 0.11096 1.17430 0.81389 0.75615 0.26354 0.75773 0.93960 0.89929 -0.14673 -0.32159 0.20553 1.17429 0.81422 0.73577 0.73186 0.98234 0.88081 0.80962 0.22369 0.15985 0.12182 1.17429 0.81382 0.74247 0.71021 0.93167 0.88655 0.82626 0.03351 0.06583 0.25074 1.17433 0.81406 0.75425 0.51151 0.91916 0.93886 0.78170 0.04008 0.17213 0.21926 1.17433 0.81407 0.75287 0.53956 0.89125 0.96286 0.78146 -0.02000 0.14451 0.19481 1.17437 0.81413 0.75603 0.53701 0.91707 0.93705 0.76744 0.05366 0.04912 0.21789 1.17442 0.81411 0.76119 0.54374 0.95055 0.91470 0.73945 0.13798 -0.03157 0.20536 0.50285 0.15105 0.50536 0.19692 0.50791 0.22354 0.50852 0.23453 0.50173 0.19935 0.50815 0.23156 0.50543 0.20873 0.50184 0.20425 0.50479 0.21560 0.50534 0.22047 0.51365 0.22300 0.50883 0.21564 0.51036 0.22714 0.51004 0.22297 3.4678 -3.0211 0.5953 4.6376 -52.1547 -68.8902 -76.7538 -3.3393 2.4826 -1.5735 13.7781 -2.9573 -10.8209 -3.3393 2.4826 -1.5735 -32.1403 -47.2701 -9.5020 -12.3480 -6.6681 -17.6756 13.4940 -20.5028 -4.1369 -3.6100 -1476.5271 -824.1007 -393.5497 -14.8873 28.4885 -28.1321 -34.2356 -0.3941 -41.2349 -380.3837 -355.8027 -213.4876 -1.2740 7.2868 -9.4767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769327 0.000000 1.888614 1.566148 0.000000 4.055956 1.542626 2.429935 0.000000 2.916419 2.476888 1.548654 2.464013 0.000000 4.042561 2.435486 2.495760 1.537636 1.562595 0.000000 2.724872 1.514463 2.457346 2.557801 3.136089 3.070280 0.000000 3.435353 1.528030 2.567726 2.555356 3.812376 3.807551 2.484681 0.000000 1.831281 2.447258 2.584692 3.688076 3.341675 3.831895 1.410046 3.293489 0.000000 4.072617 2.579172 3.788277 3.107088 4.230847 3.719421 1.404111 3.274003 2.463021 0.000000 2.894685 3.766945 3.966440 4.898954 4.542249 4.947988 2.440778 4.506570 1.408094 2.861683 0.000000 4.638423 3.842617 4.828777 4.467960 5.221517 4.850516 2.414881 4.485037 2.816636 1.414922 2.464050 0.000000 4.173228 4.296185 4.894688 5.198404 5.345813 5.363093 2.788638 4.981508 2.426196 2.456584 1.415110 1.415572 0.000000 2.460919 2.166387 1.101077 2.885412 2.232442 3.155355 3.352503 2.586742 3.505038 4.651994 4.890617 5.762518 5.855066 0.000000 4.814864 2.172253 3.395528 1.099727 3.425138 2.234277 2.729314 2.930279 4.063076 2.741580 5.086581 4.097017 5.082946 3.907200 0.000000 4.561804 2.134314 2.773299 1.103495 2.922900 2.206974 3.457992 2.615620 4.517067 4.067703 5.811499 5.463024 6.190556 2.798949 1.793706 0.000000 3.550038 3.310610 2.177182 3.134946 1.102651 2.221238 4.179966 4.442350 4.330024 5.297340 5.543882 6.321069 6.421341 2.374351 4.163425 3.254436 0.000000 2.846212 3.134970 2.194156 3.298356 1.100480 2.210329 3.311994 4.546305 3.171070 4.353252 4.132237 5.084566 4.989263 3.034450 4.108550 3.935611 1.776576 0.000000 4.337369 2.918660 3.155283 2.185672 2.206499 1.101921 3.006224 4.375337 3.735277 3.358773 4.600015 4.285433 4.819558 4.013520 2.454333 3.091035 3.017343 2.355789 0.000000 4.992866 3.372028 3.334293 2.180376 2.226308 1.101328 4.147173 4.586663 4.925662 4.701581 6.036029 5.845878 6.420887 3.759602 2.761027 2.434728 2.397336 2.893169 1.779252 0.000000 3.012584 2.147127 2.774646 3.489416 4.234223 4.544832 2.692049 1.100880 3.053664 3.603521 4.162174 4.573816 4.797951 2.757843 3.910599 3.624425 4.863996 4.812608 5.049581 5.408549 0.000000 4.308904 2.149139 3.509114 2.838616 4.585373 4.258651 2.712356 1.099959 3.754590 3.006353 4.773779 4.202651 4.942129 3.646342 2.786594 2.966954 5.296160 5.282296 4.671366 5.009990 1.800847 0.000000 3.983338 2.158391 2.814499 2.744284 3.972726 3.994318 3.439815 1.101196 4.206703 4.261322 5.498086 5.535493 6.046548 2.420440 3.266192 2.343344 4.349727 4.873994 4.772244 4.561733 1.807849 1.806083 0.000000 4.911831 2.856428 4.271200 2.927674 4.614498 3.766335 2.192535 3.381004 3.462746 1.095228 3.956857 2.179502 3.447262 5.020671 2.208613 3.791882 5.613016 4.909316 3.451046 4.590092 3.962192 2.852508 4.236078 0.000000 3.098556 4.628792 4.541565 5.817075 5.102873 5.736509 3.438055 5.323069 2.182105 3.955403 1.093730 3.455345 2.184946 5.400477 6.102113 6.687622 6.010861 4.551374 5.411021 6.802267 4.831422 5.691857 6.262112 5.050559 0.000000 5.731175 4.742831 5.838228 5.173653 6.149371 5.592467 3.409080 5.296723 3.910154 2.173179 3.451398 1.093550 2.179434 6.756726 4.607796 6.153336 7.245472 6.022030 4.937377 6.507508 5.454571 4.836857 6.326580 2.501055 4.354519 0.000000 5.061418 5.389864 5.937097 6.267797 6.337726 6.368853 3.882784 6.033322 3.417485 3.444208 2.171231 2.176125 1.094176 6.898888 6.104568 7.273151 7.402238 5.881178 5.744325 7.406450 5.787801 5.948586 7.108935 4.345362 2.506823 2.505131 0.000000 1.0582968 0.6864734 0.5572679 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5845 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.14D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -879.134200203445 -879.144216568294 -0.010016364849 -879.351678069796 -0.207461501502 -879.369074016256 -0.017395946460 -879.387997741420 -0.018923725164 -879.388751996822 -0.000754255402 -879.388789082727 -0.000037085905 -879.388800663184 -0.000011580457 -879.388801562659 -0.000000899475 -879.388806400364 -0.000004837705 -879.388806697577 -0.000000297213 -879.388806649065 0.000000048512 -879.388806752518 -0.000000103453 -879.388806756953 -0.000000004435 -879.388806757248 -0.000000000295 -879.388806757283 -0.000000000035 -879.388806757276 0.000000000008 -879.388806757 17 8.762378539366e+02 -3.902951614031e+03 1.219012369696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36435524e+00 -1.18861110e+00 2.34199441e-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 16 7 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 0.005825757 0.044421201 0.010176956 -0.001322017 -0.012754625 0.003918614 0.016305201 0.002602433 0.011101004 0.008963380 -0.014557066 -0.015689578 0.023356060 0.006559532 -0.003050111 -0.000671433 0.002821966 -0.017350840 -0.012275435 -0.000505876 -0.003210183 0.000067769 -0.012852732 0.021232277 0.002220823 -0.015527954 -0.000206913 0.007515790 -0.005732790 0.000672663 -0.011044442 0.008966741 -0.001284290 -0.011323401 -0.010950173 -0.003441771 -0.011555139 0.004905205 -0.001935878 -0.007308618 -0.004487833 -0.009928411 0.001475854 0.004007286 0.008476741 -0.003890501 0.006068516 0.004710725 -0.003855295 -0.002840866 0.000659481 -0.003705428 -0.005739732 0.003999531 -0.000321795 -0.001576696 0.004700654 -0.003474034 -0.000100518 0.003307383 0.001058628 0.002996296 -0.006961757 0.000551779 0.004649255 -0.005003804 -0.000397040 0.003411368 -0.005182717 0.000843882 -0.003586226 -0.000386723 0.000655844 -0.000242966 0.000156951 0.001056005 0.000246414 0.000299211 0.001247808 -0.000200159 0.000220785 0.044421201 0.008959473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.402496442119 -879.402503172084 -0.000006729965 -879.402503163861 0.000000008223 -879.402503204093 -0.000000040231 -879.402503213962 -0.000000009869 -879.402503214673 -0.000000000711 -879.402503214710 -0.000000000037 -879.402503214719 -0.000000000008 -879.402503215 8 8.757907963430e+02 -3.894559389360e+03 1.215119710356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.251651 -14.288307 -10.141824 -10.111101 -10.110907 -10.099351 -10.095450 -10.068307 -10.057536 -10.056889 -10.056572 -10.051651 -10.051349 -7.852565 -5.875734 -5.871571 -5.861077 -1.098228 -0.942139 -0.905973 -0.888205 -0.839759 -0.831063 -0.796840 -0.789096 -0.735855 -0.705801 -0.688247 -0.684167 -0.632803 -0.623945 -0.601259 -0.584940 -0.572075 -0.556543 -0.548709 -0.541525 -0.533856 -0.518802 -0.512680 -0.498346 -0.491171 -0.480189 -0.476045 -0.469522 -0.462987 -0.449577 -0.440746 -0.404007 -0.380589 -0.341154 -0.197100 -0.188013 -0.174725 -0.136464 -0.120045 -0.092972 -0.085336 -0.072013 -0.058270 -0.055712 -0.036858 -0.031336 -0.022989 -0.018833 -0.013570 0.000033 0.004779 0.010718 0.014785 0.021411 0.031068 0.037233 0.047475 0.065814 0.071156 0.090547 0.103929 0.111229 0.117219 0.120157 0.128290 0.132880 0.137256 0.143597 0.151316 0.163282 0.173348 0.181690 0.191450 0.200547 0.207670 0.215843 0.220551 0.232009 0.241363 0.253470 0.261337 0.265905 0.269219 0.288183 0.299596 0.312609 0.316702 0.326800 0.353549 0.359864 0.369439 0.381927 0.403166 0.418383 0.436657 0.448983 0.470359 0.482047 0.510887 0.531703 0.542745 0.569991 0.587004 0.614895 0.686497 0.715041 0.728202 0.763240 0.786161 0.800676 0.810579 0.820288 0.844959 0.857944 0.873407 0.875876 0.908890 0.934299 0.950315 0.961837 0.992098 1.003716 1.014803 1.028687 1.060733 1.087624 1.112083 1.129296 1.177136 1.323914 1.344553 1.402691 4.982590 5.002150 5.072284 7.348041 22.151081 22.327689 22.383042 22.403606 22.422311 22.429390 22.453528 22.503941 22.517522 22.533623 22.632422 31.330825 191.611360 121.095860 22.048558 15.958296 15.954248 15.956957 15.955888 15.953537 15.954568 15.957061 15.957087 15.954798 15.955643 15.955965 18.392953 17.453868 17.459179 17.474045 1.743738 1.577421 1.631981 1.511080 1.590957 1.621730 1.592352 1.874627 1.514130 1.465671 1.493152 1.527632 1.251972 1.450306 1.261817 1.144695 1.183832 1.287593 1.213161 1.255528 1.258210 1.358673 1.320315 1.232685 1.403431 1.143401 1.352276 1.569108 1.423350 1.575435 1.355274 1.337547 1.204534 1.729273 1.490006 1.520711 2.045223 1.970352 2.022392 2.034569 1.729027 1.429888 1.724743 1.448679 1.354076 1.930819 1.217135 1.175011 1.344397 1.223020 1.436424 1.362118 1.255319 1.379654 1.304805 1.163676 1.459412 1.593565 1.094392 1.282870 1.190964 1.167565 1.355383 1.254445 1.386627 1.496779 1.557631 1.608423 1.697703 1.504378 1.517858 1.826352 1.747542 1.455840 1.388730 1.463683 1.630048 1.650445 2.043525 1.916279 1.658475 1.520207 1.910687 2.360421 2.022976 2.202247 2.251399 2.294006 1.620076 2.075584 1.752717 2.026635 1.899706 1.971817 1.912590 2.355552 3.368801 2.089604 2.145326 2.350102 2.072527 2.590759 2.382486 2.454370 2.561037 2.719242 2.911667 2.813038 2.955495 2.965298 2.949369 2.976566 2.990188 3.022716 3.108968 2.974230 2.755141 2.720443 2.661398 2.778019 2.665477 2.777547 2.581110 2.691177 2.781812 2.599617 2.770071 2.898431 2.772554 2.905415 2.921978 4.581556 13.834702 13.883545 13.862563 29.802537 57.403686 57.406053 57.407270 57.407319 57.402139 57.405660 57.393621 57.388556 57.384140 57.395879 57.384730 80.068507 495.331911 8.757907963430D+02 PT4803.500S 2017-11-24T04:07:34.000+01:00 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 S N 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 0.385645 -0.206788 -0.495106 -0.363001 -0.400107 -0.444981 0.658280 -0.634268 -0.435350 -0.325340 -0.235717 -0.223767 -0.209922 0.346098 0.297718 0.268541 0.256942 0.298922 0.260281 0.285840 0.293907 0.279611 0.274192 0.263350 0.275534 0.262503 0.266984 1.00000 -10.09935 -10.09545 -10.06831 -10.05754 -10.05689 -10.05657 -10.05165 -10.05135 -7.85256 -5.87573 -5.87157 -5.86108 -1.09823 -0.94214 -0.90597 -0.88821 -0.83976 -0.83106 -0.79684 -0.78910 -0.73586 -0.70580 -0.68825 -0.68417 -0.63280 -0.62394 -0.60126 -0.58494 -0.57208 -0.55654 -0.54871 -0.54153 -0.53386 -0.51880 -0.51268 -0.49835 -0.49117 -0.48019 -0.47604 -0.46952 -0.46299 -0.44958 -0.44075 -0.40401 -0.38059 -0.34115 -0.19710 -0.18801 -0.17473 -0.13646 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74111 1.22724 0.97927 1.00589 1.09503 0.88050 1.78806 1.80029 1.80558 0.21252 0.21031 0.20940 0.56603 0.72812 0.79631 0.28819 0.57691 0.71737 1.15951 0.83069 0.82596 0.85049 0.99016 0.98958 0.99718 0.20937 0.16439 0.19200 1.17457 0.81387 0.72539 0.78138 0.86114 0.70818 0.94827 0.21957 0.08767 0.22152 1.17441 0.81404 0.74062 0.65238 0.88671 0.90710 0.81238 0.19290 0.11572 0.09754 1.17427 0.81424 0.72491 0.61620 0.94545 0.90896 0.81524 0.15871 0.14937 0.04058 1.17425 0.81426 0.72413 0.63619 0.95483 0.82183 0.89734 0.25177 0.05888 0.11204 1.17435 0.81390 0.75549 0.29892 0.76685 0.91664 0.89202 -0.11747 -0.25279 0.11508 1.17430 0.81419 0.73882 0.72404 0.98534 0.90789 0.77567 0.21029 0.15289 0.08537 1.17439 0.81387 0.73630 0.71101 0.90724 0.86958 0.81227 0.06522 0.08215 0.18979 1.17436 0.81406 0.75298 0.53775 0.90478 0.91911 0.80162 0.04610 0.17875 0.19389 1.17437 0.81407 0.75446 0.56269 0.88351 0.93713 0.79534 0.00296 0.15577 0.17874 1.17441 0.81413 0.75758 0.54741 0.90125 0.90770 0.79430 0.05872 0.05957 0.20629 1.17445 0.81413 0.76147 0.54910 0.93600 0.88836 0.76895 0.14294 0.00605 0.16811 0.51028 0.15693 0.51212 0.20294 0.51163 0.22140 0.50926 0.22700 0.50839 0.19906 0.51138 0.21572 0.50864 0.21692 0.50355 0.20381 0.50656 0.21729 0.50793 0.23365 0.51101 0.23648 0.50896 0.21683 0.51044 0.22565 0.51027 0.22268 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 S N 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 0.371870 -0.209322 -0.541550 -0.393785 -0.347932 -0.445524 0.636999 -0.568793 -0.361803 -0.323398 -0.259063 -0.221363 -0.209543 0.332788 0.284938 0.266972 0.263743 0.292548 0.272895 0.274437 0.292648 0.276143 0.258417 0.252509 0.274214 0.263910 0.267046 1.00000 1.28184648e+00 -1.17045575e+00 1.87383175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2581 -2.9750 0.4763 4.4377 -53.2306 -69.2765 -75.6208 -5.2702 3.5109 -0.0459 12.8120 -3.2339 -9.5782 -5.2702 3.5109 -0.0459 -35.5242 -39.7318 -37.0755 -14.2383 -3.6989 -26.9150 3.8727 -19.4519 -11.7530 -9.2935 -1334.9972 -783.5355 -604.5575 3.9265 9.8899 5.1574 -78.5442 -35.8129 -102.9851 -352.9489 -342.8485 -224.0864 -12.8759 -8.8113 7.0099 0 -879.4025032 5.621E-9 1.275E-5 9.5254287,-2.4042919,-7.1211368,-3.9182367,2.6102377,-0.0341345 C01 [X(C11H14N1S1)] 0.9615089 -1.3481926 -0.1441205 @ -0.000027536 0.000017863 -0.000027639 0.000019578 0.000020530 0.000022098 0.000015451 -0.000034311 -0.000025836 0.000000425 -0.000014168 -0.000003939 -0.000011815 -0.000035401 -0.000004236 0.000003116 0.000010227 0.000002344 -0.000022167 0.000007337 0.000000299 -0.000000894 0.000012406 0.000005240 0.000021854 0.000014550 0.000007820 0.000006778 -0.000004575 0.000010240 -0.000003394 -0.000003760 -0.000015308 -0.000000883 -0.000002789 0.000005727 0.000000813 -0.000001570 -0.000005061 -0.000002676 0.000017411 -0.000001721 -0.000003338 -0.000005279 0.000016871 0.000000700 0.000003897 0.000012776 0.000002677 -0.000000135 -0.000016835 -0.000001463 -0.000004166 -0.000016114 0.000001333 -0.000015856 -0.000003947 -0.000001338 -0.000017216 0.000003318 0.000001433 0.000020379 0.000004716 0.000001387 0.000013554 0.000017419 0.000000925 0.000017778 0.000010634 -0.000001241 -0.000006270 0.000014750 0.000001454 0.000005107 -0.000017949 -0.000000917 -0.000010059 0.000010737 -0.000000264 -0.000005485 -0.000006403 178.18939999999992 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000215257 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.18939999999992 1 1 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29763.inp" -scrdir="/scratch/" chk=000215257-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215257 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 32 14 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 31.9720718 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000054 0.034820 0.008832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.166890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.2463385753 166 380 166 51 51 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 27 27 27 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 0 178.18939999999992 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769327 0.000000 1.888614 1.566148 0.000000 4.055956 1.542626 2.429935 0.000000 2.916419 2.476889 1.548654 2.464014 0.000000 4.042561 2.435486 2.495761 1.537636 1.562595 0.000000 2.724872 1.514463 2.457346 2.557801 3.136089 3.070281 0.000000 3.435353 1.528029 2.567726 2.555356 3.812376 3.807551 2.484681 0.000000 1.831281 2.447258 2.584692 3.688077 3.341676 3.831896 1.410045 3.293489 0.000000 4.072617 2.579172 3.788277 3.107087 4.230846 3.719420 1.404111 3.274003 2.463021 0.000000 2.894686 3.766945 3.966441 4.898955 4.542250 4.947989 2.440778 4.506571 1.408094 2.861683 0.000000 4.638423 3.842617 4.828778 4.467960 5.221517 4.850517 2.414882 4.485037 2.816637 1.414923 2.464050 0.000000 4.173228 4.296185 4.894688 5.198404 5.345813 5.363093 2.788638 4.981507 2.426195 2.456584 1.415110 1.415573 0.000000 2.460919 2.166388 1.101076 2.885411 2.232442 3.155354 3.352503 2.586742 3.505038 4.651994 4.890618 5.762518 5.855066 0.000000 4.814864 2.172252 3.395528 1.099727 3.425138 2.234277 2.729314 2.930279 4.063076 2.741580 5.086582 4.097018 5.082946 3.907200 0.000000 4.561805 2.134314 2.773299 1.103495 2.922901 2.206974 3.457993 2.615621 4.517067 4.067703 5.811500 5.463024 6.190556 2.798948 1.793706 0.000000 3.550037 3.310611 2.177182 3.134946 1.102651 2.221238 4.179966 4.442350 4.330024 5.297339 5.543882 6.321070 6.421340 2.374350 4.163425 3.254436 0.000000 2.846212 3.134971 2.194157 3.298356 1.100479 2.210329 3.311994 4.546305 3.171070 4.353252 4.132237 5.084567 4.989263 3.034449 4.108550 3.935611 1.776575 0.000000 4.337369 2.918660 3.155283 2.185673 2.206499 1.101921 3.006224 4.375337 3.735277 3.358772 4.600015 4.285433 4.819557 4.013520 2.454333 3.091036 3.017344 2.355789 0.000000 4.992867 3.372028 3.334294 2.180377 2.226308 1.101328 4.147174 4.586664 4.925663 4.701581 6.036030 5.845879 6.420888 3.759602 2.761027 2.434729 2.397337 2.893169 1.779253 0.000000 3.012583 2.147126 2.774645 3.489415 4.234223 4.544832 2.692048 1.100880 3.053663 3.603520 4.162174 4.573815 4.797951 2.757843 3.910599 3.624426 4.863995 4.812607 5.049581 5.408550 0.000000 4.308904 2.149138 3.509113 2.838616 4.585373 4.258651 2.712356 1.099959 3.754590 3.006353 4.773779 4.202650 4.942129 3.646342 2.786594 2.966955 5.296160 5.282296 4.671366 5.009990 1.800847 0.000000 3.983338 2.158391 2.814499 2.744284 3.972727 3.994318 3.439814 1.101196 4.206703 4.261322 5.498087 5.535493 6.046548 2.420440 3.266192 2.343344 4.349727 4.873994 4.772244 4.561734 1.807849 1.806083 0.000000 4.911832 2.856427 4.271200 2.927675 4.614498 3.766335 2.192535 3.381004 3.462746 1.095227 3.956857 2.179502 3.447262 5.020671 2.208613 3.791882 5.613017 4.909316 3.451047 4.590093 3.962192 2.852508 4.236078 0.000000 3.098555 4.628791 4.541565 5.817075 5.102873 5.736508 3.438054 5.323068 2.182104 3.955402 1.093730 3.455345 2.184945 5.400477 6.102112 6.687622 6.010860 4.551374 5.411020 6.802267 4.831421 5.691856 6.262111 5.050559 0.000000 5.731176 4.742831 5.838228 5.173654 6.149371 5.592467 3.409081 5.296723 3.910154 2.173179 3.451398 1.093550 2.179434 6.756726 4.607796 6.153337 7.245472 6.022030 4.937377 6.507509 5.454570 4.836858 6.326580 2.501055 4.354519 0.000000 5.061419 5.389864 5.937098 6.267797 6.337727 6.368854 3.882784 6.033322 3.417486 3.444209 2.171231 2.176126 1.094176 6.898889 6.104568 7.273152 7.402238 5.881178 5.744326 7.406451 5.787801 5.948586 7.108936 4.345362 2.506823 2.505131 0.000000 C11H14NS(1+) 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 0 178.18939999999992 AuxInfo=1/0/N:8,12,13,6,10,11,5,4,7,9,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,12.4/rA:27SN4CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s2;s1s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0582967 0.6864733 0.5572678 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= 6105 NPrTT= 30204 LenC2= 5845 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.14D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -879.164507463931 -879.169722480246 -0.005215016315 -879.370328373055 -0.200605892809 -879.380095848152 -0.009767475097 -879.401537969467 -0.021442121316 -879.402490281639 -0.000952312172 -879.402521597605 -0.000031315966 -879.402533220327 -0.000011622721 -879.402501189226 0.000032031100 -879.402501288961 -0.000000099735 -879.402501431233 -0.000000142272 -879.402501539454 -0.000000108221 -879.402501544371 -0.000000004917 -879.402501545085 -0.000000000713 -879.402501545119 -0.000000000034 -879.402501545122 -0.000000000003 -879.402501545 16 8.757908308379e+02 -3.894559491220e+03 1.215119820262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407234. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.57D+02 8.44D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 5.02D+01 9.62D-01. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 3.24D-01 5.96D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 8.18D-05 6.44D-04. 46 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 8.08D-09 7.55D-06. 4 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 4.13D-13 7.74D-08. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 3.05D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.432 4.543 134.864 8.230 -1.189 88.891 285.984 12.625 283.326 27.110 -2.881 139.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1374.100S 2017-11-24T04:13:23.000+01:00 -88.25165 -14.28831 -10.14182 -10.11109 -10.11091 -10.09935 -10.09545 -10.06829 -10.05754 -10.05690 -10.05658 -10.05165 -10.05134 -7.85256 -5.87573 -5.87157 -5.86107 -1.09823 -0.94214 -0.90597 -0.88820 -0.83976 -0.83106 -0.79684 -0.78910 -0.73585 -0.70580 -0.68825 -0.68417 -0.63280 -0.62394 -0.60126 -0.58494 -0.57207 -0.55654 -0.54871 -0.54152 -0.53386 -0.51880 -0.51268 -0.49834 -0.49117 -0.48019 -0.47605 -0.46952 -0.46299 -0.44958 -0.44075 -0.40400 -0.38059 -0.34116 -0.19711 -0.18801 -0.17473 -0.13647 -0.12004 -0.09297 -0.08534 -0.07202 -0.05827 -0.05572 -0.03686 -0.03133 -0.02299 -0.01883 -0.01357 0.00003 0.00478 0.01072 0.01479 0.02141 0.03107 0.03723 0.04747 0.06582 0.07118 0.09056 0.10395 0.11124 0.11722 0.12018 0.12830 0.13286 0.13726 0.14359 0.15133 0.16331 0.17337 0.18171 0.19144 0.20057 0.20772 0.21582 0.22056 0.23201 0.24137 0.25346 0.26134 0.26589 0.26922 0.28818 0.29960 0.31259 0.31669 0.32679 0.35357 0.35987 0.36945 0.38191 0.40321 0.41838 0.43665 0.44896 0.47035 0.48204 0.51087 0.53172 0.54274 0.57000 0.58702 0.61490 0.68649 0.71504 0.72820 0.76328 0.78616 0.80067 0.81058 0.82028 0.84494 0.85793 0.87340 0.87589 0.90892 0.93432 0.95031 0.96185 0.99211 1.00372 1.01485 1.02870 1.06074 1.08763 1.11208 1.12930 1.17714 1.32391 1.34455 1.40271 4.98259 5.00215 5.07230 7.34805 22.15109 22.32769 22.38305 22.40361 22.42231 22.42939 22.45353 22.50394 22.51752 22.53363 22.63243 31.33082 191.61136 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 S N 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 0.371872 -0.209199 -0.541717 -0.393866 -0.347884 -0.445588 0.636991 -0.568804 -0.361660 -0.323434 -0.259085 -0.221389 -0.209537 0.332816 0.284934 0.267032 0.263747 0.292547 0.272922 0.274460 0.292644 0.276145 0.258414 0.252462 0.274217 0.263905 0.267054 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N C C C C C C C C C C C 0.371872 -0.209199 -0.208901 0.158100 0.208410 0.101793 0.636991 0.258399 -0.361660 -0.070972 0.015133 0.042516 0.057517 1.00000 1.07122501e+00 -1.19862983e+00 4.22624842e-01 1.57432274e+02 4.54304979e+00 1.34863737e+02 8.22960120e+00 -1.18947908e+00 8.88909064e+01 -10.9580 0.0012 0.0018 0.0019 8.4450 14.1923 51.3572 92.9152 128.8557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8836 92.8953 128.8304 198.5854 218.9458 241.2174 266.5452 315.1178 326.7553 385.5085 439.0084 459.6786 482.3511 504.0663 522.0248 588.0044 631.1393 669.0794 686.7371 719.8225 734.8916 770.0536 800.8957 828.7431 871.3184 893.5950 909.0467 941.6833 956.8070 1004.4697 1006.6498 1013.7505 1022.6418 1026.0855 1072.4347 1096.3184 1126.8018 1132.1065 1144.0066 1168.9665 1181.6353 1188.8048 1218.2736 1233.5129 1260.6746 1275.2006 1293.5958 1310.7571 1334.0693 1349.9063 1386.2803 1428.1312 1440.4902 1450.5420 1462.9655 1469.9885 1473.6059 1481.7388 1490.3791 1580.9897 1605.0433 3022.4839 3042.8564 3044.9737 3049.3791 3090.8908 3102.6219 3118.1966 3129.7840 3139.9483 3143.9205 3148.1294 3160.5979 3173.3201 3187.1193 2.3600 3.3193 3.0051 3.2175 1.3600 2.0834 2.9013 3.5609 3.2518 5.8498 3.3292 6.5777 4.9136 4.3307 3.6665 3.4223 2.9661 5.3653 3.7254 3.8971 3.8796 1.2960 2.4242 2.0652 1.3497 2.8016 1.8708 2.3098 1.3838 1.5859 2.6389 3.3595 5.0437 2.4650 1.8484 2.3817 1.4042 1.8544 1.6989 1.7252 1.2552 1.1169 1.3799 1.2142 1.2373 1.4379 1.3413 1.2540 1.3589 1.3360 8.4522 1.1868 2.1258 2.0956 1.0929 1.0535 1.0749 1.0785 1.0939 6.6233 7.3831 1.0318 1.0608 1.0617 1.0649 1.0912 1.1022 1.1034 1.1065 1.1057 1.0908 1.1050 1.0891 1.0946 1.1006 0.0036 0.0169 0.0294 0.0748 0.0384 0.0714 0.1214 0.2083 0.2046 0.5122 0.3780 0.8189 0.6736 0.6483 0.5887 0.6972 0.6961 1.4151 1.0351 1.1897 1.2345 0.4528 0.9162 0.8357 0.6037 1.3180 0.9109 1.2068 0.7464 0.9428 1.5756 2.0342 3.1078 1.5291 1.2526 1.6866 1.0504 1.4003 1.3100 1.3890 1.0326 0.9300 1.2066 1.0885 1.1586 1.3777 1.3224 1.2694 1.4250 1.4344 9.5702 1.4262 2.5989 2.5978 1.3781 1.3412 1.3753 1.3951 1.4315 9.7540 11.2063 5.5534 5.7869 5.7997 5.8341 6.1419 6.2513 6.3213 6.3858 6.4227 6.3526 6.4525 6.4100 6.4946 6.5866 0.3507 0.6477 0.0996 2.3959 0.7368 0.3509 1.1564 1.5828 1.9599 2.2521 12.6102 0.2248 3.2015 1.6116 0.5427 10.6997 0.9290 6.4316 7.2446 8.4015 1.1801 72.5047 6.7691 2.4219 1.5060 14.2073 16.3205 5.8706 0.0743 2.8315 7.3455 3.1279 16.2736 3.1321 4.8792 3.6304 3.6933 2.9319 2.5228 4.6094 1.3594 0.6744 4.3377 1.2759 3.8890 4.6651 5.4321 9.3220 4.1487 1.5873 7.8597 15.1342 11.2377 41.9658 17.0852 28.5953 7.1558 38.1795 19.9108 9.5007 3.4806 3.6882 6.5847 9.2675 3.9215 1.2410 0.7068 4.7746 5.6759 3.9093 1.3789 1.3421 1.3820 0.4062 1.3770 16 7 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 -0.02 0.00 -0.07 -0.01 -0.01 0.00 0.02 0.01 0.06 -0.03 0.01 -0.07 0.22 0.04 0.11 -0.09 0.08 -0.04 -0.01 0.00 0.01 0.01 -0.07 -0.01 -0.01 -0.01 -0.04 -0.02 0.00 0.07 -0.01 -0.02 -0.04 -0.02 -0.01 0.08 -0.02 -0.02 0.02 -0.07 0.04 0.16 -0.04 0.01 -0.09 -0.01 -0.02 -0.10 0.34 -0.18 0.35 0.48 0.26 0.02 -0.21 0.29 0.03 -0.21 -0.05 -0.18 0.03 -0.08 0.03 -0.01 -0.07 -0.04 0.01 -0.10 -0.02 -0.02 0.00 0.12 -0.01 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