Gaussian 09 GINC-KIMIK2132 CBGUSER 000078472 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27211.inp" -scrdir="/scratch/" chk=000078472.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 000078472 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 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 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 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 8 12 5 13 14 6 15 16 7 17 18 7 19 20 21 22 9 23 24 10 25 26 11 27 28 12 29 30 1.4697 1.4696 1.4628 1.1603 1.5294 1.098 1.0938 1.5296 1.0969 1.098 1.5245 1.0961 1.0976 1.5243 1.0975 1.0958 1.0954 1.0969 1.5304 1.0978 1.0976 1.5348 1.0982 1.0948 1.5301 1.0977 1.097 1.4691 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 5 5 13 1 1 1 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 1 1 1 9 9 23 8 8 8 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 1 1 1 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 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 4 8 8 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 111.1922 110.4646 110.4784 111.1363 110.9704 111.7367 109.6412 105.6451 107.5114 111.1543 109.8316 110.8459 108.0398 109.5707 107.28 111.3406 109.7828 109.5896 109.6447 109.4356 106.9449 111.3194 109.548 109.7446 109.4551 109.7107 106.962 110.4537 110.0994 109.4876 110.1005 109.5046 107.1309 112.0218 111.2042 109.4805 109.2395 107.861 106.8448 113.0268 107.6825 111.9085 108.0675 110.6887 105.0268 112.7612 109.3044 110.1587 109.6383 108.3652 106.4119 112.3035 109.5137 109.4914 109.1758 109.3355 106.8707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 2 2 12 12 11 11 19 19 -1 -2 180.1057 estimate D2E/DX2|estimate D2E/DX2 179.9608 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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 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 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 13 14 5 13 14 6 15 16 6 15 16 9 23 24 9 23 24 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 58.9564 -63.3269 176.6921 -178.0057 59.711 -60.2699 -58.9676 -178.4755 63.1512 178.0023 58.4944 -59.8789 62.1015 -60.4585 -178.2939 -174.4461 62.994 -54.8415 -55.8061 -177.4138 65.4077 67.2443 -54.3634 -171.5419 -177.1785 61.2138 -55.9647 55.8132 -65.3833 177.4641 176.3842 55.1877 -61.9649 -67.0429 171.7607 54.6081 52.3301 174.1371 -68.3328 174.0181 -64.1749 53.3552 -68.9736 52.8334 170.3636 -52.319 -174.1253 68.3338 68.9318 -52.8746 -170.4155 -173.9896 64.204 -53.3369 58.3183 177.6063 -67.4629 -178.0121 -58.7242 56.2067 -62.2313 57.0567 171.9875 -177.261 60.521 -56.0625 63.6734 -58.5446 -175.1281 -50.8278 -173.0459 70.3707 179.1162 57.6475 -59.2278 -58.8538 179.6775 62.8022 56.9031 -64.5656 178.5591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5502 LenP2D= 18705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.34D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00290 0.00360 0.00509 0.00631 0.00667 0.01008 0.01853 0.02304 0.03194 0.03438 0.03599 0.04139 0.04361 0.04621 0.04716 0.04827 0.04889 0.04977 0.05028 0.05099 0.05608 0.05682 0.05944 0.05970 0.06168 0.06751 0.07299 0.07938 0.07988 0.08031 0.08061 0.08185 0.08394 0.08541 0.09027 0.09123 0.09300 0.09580 0.11972 0.12011 0.12227 0.12410 0.12943 0.14940 0.15989 0.16266 0.16372 0.18785 0.21087 0.21631 0.22078 0.23269 0.24863 0.28124 0.28895 0.29111 0.29265 0.29435 0.30467 0.30718 0.33201 0.33817 0.33898 0.33920 0.33930 0.33950 0.33969 0.33989 0.34024 0.34063 0.34098 0.34105 0.34138 0.34154 0.34228 0.34287 0.34442 0.34735 0.34916 0.35757 0.36009 0.40714 1.21712 RFO step: Lambda=-2.86015995D-08. 1 2 3 0.00109343 0.00000127 0.00000000 0.00000086 0.00000011 0.00000011 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 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 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 2.80731 2.80964 2.80469 2.25572 2.91535 2.12391 2.08827 2.91441 2.09059 2.12305 2.92118 2.09221 2.09236 2.92090 2.09224 2.09209 2.09064 2.09754 2.92198 2.11878 2.09357 2.91576 2.09642 2.09538 2.93666 2.09218 2.08693 2.78435 2.09348 2.09381 1.93734 1.96731 1.95816 1.94177 1.93066 1.90145 1.90471 1.91436 1.86947 1.93955 1.88959 1.93878 1.92012 1.90169 1.87296 1.93335 1.90855 1.89825 1.93231 1.91107 1.87921 1.93306 1.89666 1.90902 1.91181 1.93238 1.87978 1.91876 1.93012 1.90845 1.92973 1.90848 1.86746 1.97678 1.94711 1.87631 1.90425 1.89294 1.86199 1.96010 1.88800 1.92201 1.92262 1.91412 1.85386 1.94869 1.91624 1.90138 1.90781 1.92399 1.86381 1.97264 1.91648 1.92334 1.89296 1.89238 1.86247 3.12878 3.14869 1.03001 -1.09008 -3.14061 -3.03963 1.12345 -0.92708 -1.03208 3.14054 1.08824 3.03255 0.92198 -1.13032 1.28979 -0.86688 -2.90254 -2.79099 1.33552 -0.70014 -0.98713 -3.12142 1.11401 1.14804 -0.98626 -3.03402 -3.09210 1.05679 -0.99097 0.99194 -1.10892 3.12646 3.08445 0.98359 -1.06421 -1.14992 3.03240 0.98460 0.93788 3.07368 -1.15751 3.05825 -1.08914 0.96286 -1.15560 0.98019 3.03219 -0.94096 -3.07698 1.15441 1.15085 -0.98517 -3.03696 -3.06179 1.08537 -0.96642 1.04964 -3.10802 -1.08900 -3.05354 -0.92801 1.09101 -1.03168 1.09385 3.11287 -3.07238 1.09202 -0.94335 1.10513 -1.01365 -3.04902 -0.92929 -3.04807 1.19974 -3.13050 1.03655 -1.01018 -1.00685 -3.12298 1.11348 1.03673 -1.07941 -3.12614 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00004 0.00012 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00008 -0.00001 -0.00006 -0.00007 -0.00005 -0.00001 -0.00001 -0.00007 0.00007 -0.00006 -0.00003 0.00001 -0.00012 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 -0.00002 -0.00003 -0.00008 0.00014 0.00011 -0.00005 -0.00005 0.00006 -0.00003 0.00010 -0.00003 0.00003 -0.00003 0.00001 0.00008 -0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00009 0.00006 -0.00001 -0.00004 0.00005 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0.00001 0.00006 0.00000 0.00002 0.00016 0.00012 0.00008 0.00019 0.00015 0.00010 0.00021 0.00017 0.00013 0.00001 0.00007 0.00010 0.00005 0.00011 0.00014 0.00008 0.00013 0.00016 -0.00020 -0.00014 -0.00007 -0.00014 -0.00008 -0.00001 -0.00005 0.00001 0.00008 0.00057 0.00059 0.00045 0.00051 0.00053 0.00038 0.00044 0.00046 0.00032 0.00071 0.00071 0.00068 0.00068 0.00068 0.00065 0.00079 0.00079 0.00076 0.00005 0.00006 0.00012 0.00000 -0.00007 0.00000 -0.00004 -0.00003 -0.00002 0.00004 -0.00010 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 0.00003 -0.00012 -0.00003 0.00002 -0.00007 -0.00001 0.00001 -0.00004 -0.00002 -0.00013 0.00025 0.00005 -0.00020 0.00005 0.00013 0.00003 0.00005 -0.00006 0.00001 0.00002 -0.00006 0.00012 -0.00002 -0.00007 -0.00003 0.00010 -0.00009 0.00001 -0.00004 0.00006 -0.00005 -0.00002 0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00004 0.00007 -0.00004 0.00008 -0.00004 -0.00006 -0.00001 -0.00006 0.00000 0.00017 -0.00004 0.00003 0.00011 -0.00024 0.00005 -0.00007 0.00013 -0.00011 0.00010 -0.00020 -0.00003 -0.00003 0.00029 0.00004 0.00002 -0.00009 0.00000 -0.00003 0.00007 0.00011 0.00003 0.00035 0.00041 0.00037 0.00050 0.00056 0.00053 -0.00018 -0.00035 -0.00024 -0.00044 -0.00061 -0.00050 -0.00024 -0.00019 -0.00011 -0.00018 -0.00013 -0.00004 -0.00042 -0.00047 -0.00055 -0.00046 -0.00051 -0.00059 -0.00048 -0.00053 -0.00061 -0.00005 0.00003 -0.00001 0.00006 0.00014 0.00010 0.00003 0.00011 0.00007 0.00024 0.00015 0.00012 0.00034 0.00025 0.00022 0.00040 0.00031 0.00028 0.00005 0.00014 0.00017 -0.00002 0.00006 0.00009 0.00002 0.00011 0.00014 0.00062 0.00078 0.00087 0.00057 0.00072 0.00082 0.00062 0.00077 0.00086 0.00160 0.00164 0.00136 0.00141 0.00145 0.00117 0.00126 0.00130 0.00101 0.00122 0.00119 0.00115 0.00126 0.00122 0.00118 0.00158 0.00154 0.00150 2.80736 2.80970 2.80481 2.25572 2.91527 2.12391 2.08823 2.91438 2.09057 2.12309 2.92108 2.09217 2.09234 2.92088 2.09222 2.09206 2.09063 2.09751 2.92199 2.11873 2.09356 2.91579 2.09630 2.09536 2.93668 2.09210 2.08691 2.78437 2.09344 2.09379 1.93721 1.96756 1.95821 1.94158 1.93071 1.90157 1.90474 1.91441 1.86941 1.93956 1.88960 1.93872 1.92025 1.90167 1.87289 1.93331 1.90864 1.89816 1.93231 1.91103 1.87928 1.93301 1.89665 1.90904 1.91178 1.93244 1.87981 1.91874 1.93008 1.90851 1.92969 1.90856 1.86742 1.97672 1.94710 1.87626 1.90425 1.89311 1.86195 1.96013 1.88811 1.92177 1.92267 1.91405 1.85400 1.94858 1.91634 1.90118 1.90779 1.92396 1.86409 1.97267 1.91650 1.92325 1.89296 1.89235 1.86254 3.12890 3.14872 1.03036 -1.08968 -3.14024 -3.03913 1.12402 -0.92655 -1.03226 3.14019 1.08800 3.03210 0.92136 -1.13082 1.28955 -0.86707 -2.90265 -2.79117 1.33540 -0.70018 -0.98755 -3.12189 1.11346 1.14758 -0.98677 -3.03460 -3.09259 1.05625 -0.99158 0.99189 -1.10890 3.12645 3.08451 0.98373 -1.06411 -1.14990 3.03251 0.98467 0.93812 3.07383 -1.15739 3.05859 -1.08889 0.96308 -1.15520 0.98050 3.03247 -0.94091 -3.07685 1.15457 1.15083 -0.98510 -3.03687 -3.06177 1.08549 -0.96628 1.05026 -3.10724 -1.08813 -3.05297 -0.92728 1.09183 -1.03106 1.09462 3.11373 -3.07078 1.09367 -0.94199 1.10654 -1.01220 -3.04785 -0.92803 -3.04677 1.20076 -3.12928 1.03774 -1.00903 -1.00559 -3.12175 1.11466 1.03830 -1.07787 -3.12464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.006324 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.676753e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 8 12 5 13 14 6 15 16 7 17 18 7 19 20 21 22 9 23 24 10 25 26 11 27 28 12 29 30 1.4856 1.4868 1.4842 1.1937 1.5427 1.1239 1.1051 1.5422 1.1063 1.1235 1.5458 1.1072 1.1072 1.5457 1.1072 1.1071 1.1063 1.11 1.5462 1.1212 1.1079 1.543 1.1094 1.1088 1.554 1.1071 1.1044 1.4734 1.1078 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 1 5 5 13 1 1 1 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 1 1 1 9 9 23 8 8 8 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 1 1 1 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 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 4 8 8 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 111.0012 112.7186 112.1942 111.2554 110.6186 108.9448 109.132 109.6846 107.1127 111.128 108.2654 111.0838 110.015 108.9591 107.3127 110.7725 109.3517 108.7616 110.7131 109.4962 107.671 110.7562 108.6707 109.3789 109.5387 110.7173 107.7036 109.9367 110.5876 109.3459 110.5656 109.3478 106.9978 113.2613 111.561 107.5049 109.1052 108.4576 106.6839 112.3056 108.1746 110.1229 110.1578 109.671 106.2185 111.6516 109.7922 108.9409 109.3097 110.2368 106.7882 113.0238 109.8062 110.1994 108.4587 108.4253 106.7117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 12 11 19 -1 179.266 -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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 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 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 13 14 5 13 14 6 15 16 6 15 16 9 23 24 9 23 24 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 59.0155 -62.4572 -179.9438 -174.1583 64.3691 -53.1175 -59.1337 179.9396 62.3517 173.7521 52.8254 -64.7625 73.8997 -49.6683 -166.3034 -159.9121 76.5198 -40.1152 -56.5583 -178.8444 63.8278 65.7776 -56.5085 -173.8363 -177.1645 60.5494 -56.7784 56.834 -63.5365 179.1331 176.7261 56.3555 -60.9749 -65.8857 173.7438 56.4134 53.7366 176.1087 -66.3204 175.2249 -62.4031 55.1679 -66.2111 56.1609 173.7319 -53.9131 -176.2981 66.1427 65.9391 -56.446 -174.0051 -175.4277 62.1873 -55.3719 60.1399 -178.0763 -62.395 -174.9547 -53.1709 62.5105 -59.111 62.6728 178.3541 -176.0344 62.5682 -54.0497 63.3193 -58.078 -174.696 -53.2445 -174.6418 68.7403 -179.3645 59.39 -57.879 -57.688 -178.9334 63.7975 59.4 -61.8454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.169930 0.000000 1.469674 6.537760 0.000000 1.469566 7.395608 2.425094 0.000000 2.473885 7.070195 1.529425 2.900215 0.000000 2.474227 7.895155 2.900750 1.529621 2.504381 0.000000 2.922583 8.186778 2.521984 2.521644 1.524540 1.524317 0.000000 1.462789 6.042099 2.408936 2.409048 3.772918 3.773331 4.291545 0.000000 2.482036 4.955658 2.930080 3.781827 4.315414 4.952706 5.238215 1.530357 0.000000 3.000027 3.509352 3.577635 4.316639 4.617152 5.229269 5.610199 2.556377 1.534788 0.000000 4.400896 2.629438 4.664027 5.786963 5.632134 6.621413 6.820266 3.920755 2.552272 1.530142 0.000000 5.301161 1.160303 5.636315 6.604543 6.341351 7.242558 7.500400 5.046680 3.858465 2.491179 1.469136 0.000000 2.126180 7.441321 1.098017 2.719934 2.161880 3.327250 2.822853 2.673618 3.320174 4.312587 5.350346 6.469804 0.000000 2.132380 5.844297 1.093810 3.387957 2.106621 3.880438 3.431347 2.687630 2.583853 3.106203 3.906536 4.910021 1.767718 0.000000 2.111038 7.395460 3.376407 1.096876 3.887215 2.140569 3.454502 2.646399 4.043203 4.421106 5.947923 6.667169 3.721934 4.222516 0.000000 2.124558 8.242883 2.716665 1.098036 3.323416 2.161166 2.819788 2.673243 4.127282 4.973243 6.400689 7.370465 2.549796 3.732039 1.767580 0.000000 3.416745 7.611594 2.162230 3.880111 1.096066 3.452815 2.156181 4.565449 4.938709 5.316497 6.139870 6.876957 2.457801 2.438559 4.915141 4.115807 0.000000 2.767813 6.363962 2.160927 3.342118 1.097621 2.813997 2.154671 4.095901 4.439275 4.363545 5.290922 5.767774 3.064529 2.401287 4.147451 4.026570 1.762783 0.000000 2.767353 7.328509 3.342026 2.160445 2.813798 1.097457 2.154603 4.095472 5.101120 5.048206 6.400055 6.809015 4.029247 4.138802 2.434692 3.063728 3.818721 2.680672 0.000000 3.416444 8.889694 3.880472 2.161724 3.453139 1.095808 2.156632 4.565097 5.871726 6.209428 7.642458 8.258676 4.119948 4.908895 2.481062 2.457691 4.281287 3.819047 1.762639 0.000000 3.895437 8.659659 3.470253 3.470047 2.161461 2.161278 1.095404 5.313457 6.188638 6.399366 7.545477 8.081018 3.830570 4.247684 4.277666 3.827987 2.519733 2.445146 2.445434 2.520578 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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 H 1S 2S 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 28 H 1S 2S 29 H 1S 2S 30 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15938 0.83084 0.83189 0.76121 1.00525 1.04298 0.97712 0.15260 0.19475 0.09502 1.16035 0.82968 0.94715 0.72534 0.91188 0.94863 0.88606 0.19620 0.18719 0.20461 1.17427 0.81419 0.73166 0.61133 0.93531 0.89946 0.82394 0.17492 0.11505 0.09251 1.17429 0.81418 0.73327 0.60947 0.83497 0.90971 0.90830 0.09674 0.12164 0.16965 1.17424 0.81421 0.72416 0.61169 0.88571 0.88117 0.91465 0.10498 0.13295 0.17346 1.17424 0.81421 0.72444 0.61084 0.91412 0.87864 0.88909 0.15324 0.11226 0.13488 1.17425 0.81426 0.72529 0.59562 0.88684 0.91830 0.87503 0.13387 0.20526 0.08234 1.17429 0.81414 0.73342 0.61185 0.87574 0.83777 0.93918 0.09068 0.10153 0.19886 1.17425 0.81417 0.72348 0.62953 0.87408 0.89973 0.90460 0.08720 0.16565 0.17748 1.17425 0.81427 0.72664 0.60358 0.85111 0.92580 0.89854 0.04479 0.17938 0.13614 1.17421 0.81422 0.72832 0.63096 0.89206 0.89929 0.91790 0.09191 0.13665 0.14848 1.17463 0.81371 0.78440 0.31914 0.84287 0.86357 0.82279 0.18449 0.17384 0.19255 0.52015 0.29503 0.52412 0.26150 0.52091 0.26060 0.52032 0.30383 0.51876 0.28564 0.51632 0.27183 0.51639 0.27152 0.51875 0.28480 0.52032 0.26016 0.51871 0.28662 0.52123 0.28105 0.52000 0.26325 0.51796 0.27458 0.52065 0.26426 0.51655 0.26676 0.51362 0.23560 0.50987 0.24560 0.51002 0.24737 -3.5664 -3.1551 -2.0491 5.1839 -91.7256 -76.3912 -73.4657 -12.8145 -7.6699 -2.9834 -11.1981 4.1363 7.0618 -12.8145 -7.6699 -2.9834 -96.5074 -0.5063 3.9809 -10.2342 -57.5631 -29.9118 4.1267 -0.0025 -0.4393 -9.9461 -3973.9059 -665.9712 -377.1928 -257.3171 -147.4697 -15.6356 -2.1783 4.4275 -5.9464 -756.7126 -638.0293 -176.0988 -46.3054 -13.2329 2.9432 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 0 148.12040000000002 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301327 0.000000 1.485566 6.962745 0.000000 1.486800 7.334501 2.449622 0.000000 2.499728 7.441801 1.542736 2.929780 0.000000 2.498421 7.798029 2.928648 1.542238 2.531425 0.000000 2.952077 8.359990 2.541885 2.541103 1.545823 1.545674 0.000000 1.484178 6.112730 2.472395 2.465865 3.835613 3.829577 4.366835 0.000000 2.531063 5.009918 3.152345 3.826639 4.476705 4.988100 5.376213 1.546243 0.000000 3.057174 3.566617 3.876981 4.249216 4.841360 5.150771 5.713484 2.565656 1.542952 0.000000 4.464315 2.667024 4.996000 5.750744 5.887008 6.557058 6.959560 3.944928 2.562229 1.554011 0.000000 5.400265 1.193676 6.020758 6.546386 6.664303 7.154323 7.656654 5.089436 3.882309 2.525268 1.473416 0.000000 2.155467 7.943957 1.123924 2.740660 2.186277 3.352775 2.829404 2.785621 3.663476 4.682311 5.803509 6.945240 0.000000 2.119911 6.453000 1.105066 3.401716 2.179385 3.928981 3.499005 2.663371 2.765305 3.510807 4.351689 5.454834 1.793127 0.000000 2.113173 7.115521 3.396875 1.106291 3.929207 2.184102 3.501964 2.641879 3.957773 4.174940 5.724803 6.401658 3.738094 4.218092 0.000000 2.162068 8.289058 2.746943 1.123471 3.354881 2.183242 2.826706 2.787332 4.288026 5.013137 6.496717 7.428882 2.557856 3.747805 1.796051 0.000000 3.448693 8.133508 2.176646 3.925531 1.107151 3.500910 2.196815 4.640148 5.157126 5.630791 6.515971 7.338100 2.486705 2.512330 4.970891 4.161660 0.000000 2.770655 6.671332 2.169051 3.348912 1.107227 2.818252 2.181279 4.110012 4.492033 4.505353 5.428448 6.006518 3.095240 2.478767 4.164990 4.046561 1.787725 0.000000 2.764886 7.080994 3.343154 2.167388 2.816483 1.107167 2.181653 4.099418 5.020114 4.846713 6.176430 6.566420 4.040948 4.161014 2.479847 3.091933 3.840396 2.651347 0.000000 3.448331 8.688194 3.926123 2.176514 3.501039 1.107087 2.196690 4.633328 5.911199 6.085424 7.537464 8.093022 4.162025 4.971703 2.520668 2.483084 4.357670 3.840778 1.787997 0.000000 3.947027 8.836629 3.506348 3.505525 2.194594 2.194183 1.106321 5.401766 6.325358 6.506733 7.679777 8.238900 3.845870 4.345732 4.349429 3.841896 2.561963 2.503650 2.505594 2.560133 0.000000 3.384266 9.238894 2.831773 2.829537 2.181375 2.181270 1.109970 4.619083 5.766976 6.348471 7.626606 8.457492 2.661306 3.837766 3.840647 2.656821 2.498768 3.093817 3.094240 2.499966 1.781556 0.000000 2.164018 7.089540 2.686286 2.890372 4.166832 4.305054 4.649975 1.121212 2.186974 3.523836 4.745459 6.011579 2.530883 2.896501 3.209650 2.764190 4.803426 4.680332 4.805410 5.011238 5.742646 4.639982 0.000000 2.102219 6.155358 3.394841 2.539027 4.598441 3.985251 4.859063 1.107872 2.168630 2.786618 4.246273 5.225734 3.691856 3.715854 2.235000 2.893923 5.508028 4.806132 4.188571 4.614607 5.861344 5.128577 1.788218 0.000000 3.462014 5.342265 4.094543 4.608987 5.503756 5.907148 6.351397 2.166029 1.109379 2.188872 2.839551 4.199467 4.410757 3.697173 4.612687 4.918947 6.140115 5.585697 5.997083 6.756126 7.341239 6.643254 2.449260 2.495902 0.000000 2.819050 5.299349 2.881283 4.257542 4.183953 5.257197 5.325438 2.190907 1.108828 2.182206 2.751268 4.142143 3.364709 2.153938 4.634615 4.650658 4.658234 4.227537 5.333055 6.257452 6.238448 5.682746 2.540423 3.093074 1.774081 0.000000 3.451177 3.617404 4.562744 4.348125 5.510750 5.324937 6.150201 2.834102 2.182501 1.107133 2.185988 2.765466 5.310749 4.394508 3.987961 5.124562 6.405349 5.192389 4.980206 6.129236 6.945308 6.779062 3.819653 2.600902 2.512590 3.096831 0.000000 2.658293 3.649344 3.415170 3.805846 4.083516 4.422410 4.941356 2.752197 2.169444 1.104354 2.195860 2.791698 4.388455 3.156517 3.838458 4.715883 4.919834 3.588050 3.982137 5.400510 5.628765 5.704049 3.800224 3.061186 3.091500 2.562125 1.775285 0.000000 4.587201 3.198756 4.780799 5.992611 5.601017 6.694904 6.849128 4.221657 2.804307 2.192917 1.107820 2.105196 5.579488 3.952744 6.163158 6.694396 6.065171 5.138453 6.359427 7.742185 7.530269 7.497536 4.909450 4.768861 3.201710 2.534216 3.102421 2.546236 0.000000 5.080337 3.197867 5.646986 6.344911 6.707596 7.320900 7.762142 4.261797 2.798486 2.198106 1.107997 2.104899 6.314961 4.984939 6.254133 6.977742 7.314388 6.363085 7.031175 8.265531 8.557550 8.336288 4.904698 4.477129 2.623397 3.054821 2.552629 3.112154 1.777879 0.000000 1.5965770 0.3662880 0.3450639 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5488 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.50D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.365863205328 -500.418997017333 -0.053133812004 -500.572973881321 -0.153976863988 -500.019942623077 0.553031258244 -500.561567430431 -0.541624807355 -500.632825705371 -0.071258274940 -500.632982701976 -0.000156996605 -500.633037297944 -0.000054595968 -500.633048297102 -0.000010999158 -500.633249087805 -0.000200790703 -500.633249359066 -0.000000271262 -500.633249228968 0.000000130098 -500.633249388561 -0.000000159593 -500.633249392468 -0.000000003908 -500.633249392629 -0.000000000161 -500.633249392634 -0.000000000005 -500.633249392640 -0.000000000006 -500.633249393 17 4.986116184656e+02 -2.562374652212e+03 8.631977111695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40314274e+00 -1.24129691e+00 -8.06177443e-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 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 0.004261948 0.001502150 0.002034932 0.041710991 0.050102820 0.035040672 -0.000315164 0.017424866 0.000757201 -0.000213801 0.011147127 0.008336491 -0.002800854 0.001972545 -0.001208104 -0.002639818 0.000493944 0.002802420 -0.002280539 0.002964764 -0.000621431 0.012688103 0.003837190 0.001767419 0.009206077 -0.005531419 0.003503197 -0.007731983 0.004393958 0.002257421 0.003697584 -0.000095958 0.001226893 -0.038401946 -0.049059376 -0.035719146 -0.008337304 -0.010049174 -0.008302304 0.008104670 -0.004143092 -0.000564818 0.004665274 -0.004248209 0.004196994 -0.009746290 -0.010158846 -0.006679186 -0.000180435 0.001643039 -0.007547454 0.004958793 0.002775373 0.003126281 0.004855599 0.002801115 0.003221196 -0.005777376 -0.002426004 0.004694488 -0.004255589 0.006086020 0.000374116 -0.005537860 -0.004546905 -0.004115827 -0.007272404 -0.010996422 -0.007799353 -0.000965958 -0.000770919 0.007066932 0.002905273 -0.007752768 -0.000375896 -0.002188983 0.003394136 -0.006895899 0.000670500 -0.001503579 0.005632708 -0.005282053 0.002816821 0.001528709 0.000189140 0.003036200 -0.006645762 0.006014405 -0.005109399 -0.001092888 0.050102820 0.012094944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.642099480636 -500.642149152957 -0.000049672321 -500.642149193403 -0.000000040447 -500.642149388252 -0.000000194849 -500.642149420423 -0.000000032170 -500.642149440268 -0.000000019846 -500.642149440417 -0.000000000148 -500.642149440446 -0.000000000029 -500.642149440 8 4.978852285130e+02 -2.540821504762e+03 8.528997076578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 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 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 -14.007043 -13.988104 -9.943331 -9.942564 -9.923382 -9.917317 -9.916791 -9.906664 -9.904298 -9.891526 -9.891443 -9.890225 -0.841583 -0.830108 -0.743153 -0.718982 -0.679531 -0.674682 -0.604812 -0.563855 -0.558885 -0.522749 -0.489843 -0.459220 -0.448642 -0.429943 -0.414138 -0.404229 -0.398519 -0.380737 -0.372456 -0.367296 -0.351499 -0.340467 -0.332300 -0.322293 -0.305765 -0.301863 -0.298588 -0.292812 -0.282994 -0.281256 -0.277646 -0.271769 -0.269361 -0.165601 -0.006357 -0.002582 0.065470 0.075168 0.088645 0.093452 0.097753 0.103585 0.113186 0.121412 0.123880 0.127093 0.135285 0.141021 0.146803 0.161215 0.165914 0.169324 0.178264 0.180469 0.186640 0.196423 0.197621 0.200825 0.204277 0.209405 0.216876 0.224802 0.231989 0.237105 0.242827 0.254218 0.270811 0.279291 0.281720 0.296206 0.301996 0.307759 0.324032 0.328529 0.344079 0.354455 0.358114 0.365572 0.369951 0.382350 0.394944 0.417054 0.426680 0.437430 0.448459 0.448973 0.454086 0.464857 0.479099 0.497200 0.501005 0.520396 0.552544 0.568949 0.574082 0.631881 0.639176 0.680242 0.731161 0.797229 0.827748 0.840492 0.848489 0.873453 0.877876 0.922547 0.942227 0.953952 0.957899 0.976381 1.001699 1.007885 1.022075 1.049485 1.069166 1.082404 1.102229 1.108584 1.133489 1.150361 1.164543 1.175531 1.194672 1.225121 1.240423 1.253086 1.298245 1.324840 1.390055 1.449076 1.458213 1.568318 22.437644 22.489348 22.552831 22.584859 22.590694 22.620041 22.647513 22.666307 22.672122 22.674124 31.490151 31.548804 22.047989 22.049231 15.949756 15.957195 15.958402 15.958306 15.958506 15.958228 15.957594 15.958912 15.957434 15.957684 1.687445 2.208959 1.392354 1.414889 1.438308 1.493413 1.508352 1.398342 1.432921 1.333328 1.182704 1.342317 0.981433 0.989590 1.067961 1.058652 1.103024 1.048217 1.098354 1.179061 1.268451 1.198607 1.218483 1.414559 1.251972 1.128048 1.157286 1.841260 1.230905 1.392230 1.379500 1.373367 1.399920 1.659166 1.772609 1.714791 1.183944 1.145323 1.255879 1.233838 1.013971 1.086223 1.097082 1.017291 1.310265 1.113334 1.128413 1.299552 1.152996 1.337187 1.351694 1.252179 1.337086 1.302420 1.306581 1.392874 1.176334 1.428642 1.379631 1.132278 1.244779 1.324311 1.576909 1.368118 1.525825 1.465659 1.575055 1.327367 1.205954 1.249929 1.399217 1.658120 1.412780 1.491371 1.681720 1.932071 1.718609 1.843034 1.660846 1.799118 1.522687 2.103125 2.289797 2.034268 1.725814 2.165964 1.915861 1.826897 2.233850 2.276645 1.857998 1.959450 2.269508 1.928533 1.864603 1.908254 1.862774 2.223693 1.611444 3.200989 2.684004 2.839088 3.100857 3.033762 2.595236 3.041928 3.076947 2.954165 2.963994 3.105212 3.114291 3.075653 2.867433 2.630811 2.668669 2.662399 2.655441 2.637115 2.649631 2.623503 2.763392 2.755469 2.715399 2.796966 2.657314 2.690324 3.460092 3.203694 2.728536 2.885609 2.901699 4.024288 57.415430 57.411540 57.415337 57.412317 57.400761 57.401039 57.381171 57.383015 57.381137 57.372707 80.061270 80.073375 4.978852285130D+02 PT1440S 2017-06-13T10:16:14.000+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 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 -0.051044 0.002916 -0.372641 -0.372213 -0.417230 -0.405962 -0.411057 -0.377458 -0.450180 -0.354505 -0.433982 -0.171996 0.184818 0.214380 0.218497 0.175856 0.195606 0.211848 0.212094 0.196446 0.219515 0.194671 0.197721 0.216746 0.207462 0.215088 0.216687 0.250784 0.244526 0.242609 0.00000 -9.91732 -9.91679 -9.90666 -9.90430 -9.89153 -9.89144 -9.89023 -0.84158 -0.83011 -0.74315 -0.71898 -0.67953 -0.67468 -0.60481 -0.56385 -0.55888 -0.52275 -0.48984 -0.45922 -0.44864 -0.42994 -0.41414 -0.40423 -0.39852 -0.38074 -0.37246 -0.36730 -0.35150 -0.34047 -0.33230 -0.32229 -0.30576 -0.30186 -0.29859 -0.29281 -0.28299 -0.28126 -0.27765 -0.27177 -0.26936 -0.16560 -0.00636 -0.00258 0.06547 0.07517 0.08864 0.09345 0.09775 0.10359 0.11319 0.12141 0.12388 0.12709 0.13529 0.14102 0.14680 0.16121 0.16591 0.16932 0.17826 0.18047 0.18664 0.19642 0.19762 0.20082 0.20428 0.20940 0.21688 0.22480 0.23199 0.23711 0.24283 0.25422 0.27081 0.27929 0.28172 0.29621 0.30200 0.30776 0.32403 0.32853 0.34408 0.35446 0.35811 0.36557 0.36995 0.38235 0.39494 0.41705 0.42668 0.43743 0.44846 0.44897 0.45409 0.46486 0.47910 0.49720 0.50101 0.52040 0.55254 0.56895 0.57408 0.63188 0.63918 0.68024 0.73116 0.79723 0.82775 0.84049 0.84849 0.87345 0.87788 0.92255 0.94223 0.95395 0.95790 0.97638 1.00170 1.00788 1.02208 1.04948 1.06917 1.08240 1.10223 1.10858 1.13349 1.15036 1.16454 1.17553 1.19467 1.22512 1.24042 1.25309 1.29825 1.32484 1.39005 1.44908 1.45821 1.56832 22.43764 22.48935 22.55283 22.58486 22.59069 22.62004 22.64751 22.66631 22.67212 22.67412 31.49015 31.54880 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 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 -14.00704 -13.98810 -9.94333 -9.94256 -9.92338 -9.91732 -9.91679 -9.90666 -9.90430 -9.89153 -9.89144 -9.89023 -0.84158 -0.83011 -0.74315 -0.71898 -0.67953 -0.67468 -0.60481 -0.56385 -0.55888 -0.52275 -0.48984 -0.45922 -0.44864 -0.42994 -0.41414 -0.40423 -0.39852 -0.38074 -0.37246 -0.36730 -0.35150 -0.34047 -0.33230 -0.32229 -0.30576 -0.30186 -0.29859 -0.29281 -0.28299 -0.28126 -0.27765 -0.27177 -0.26936 -0.16560 -0.00636 -0.00258 0.06547 0.07517 0.08864 0.09345 0.09775 0.10359 0.11319 0.12141 0.12388 0.12709 0.13529 0.14102 0.14680 0.16121 0.16591 0.16932 0.17826 0.18047 0.18664 0.19642 0.19762 0.20082 0.20428 0.20940 0.21688 0.22480 0.23199 0.23711 0.24283 0.25422 0.27081 0.27929 0.28172 0.29621 0.30200 0.30776 0.32403 0.32853 0.34408 0.35446 0.35811 0.36557 0.36995 0.38235 0.39494 0.41705 0.42668 0.43743 0.44846 0.44897 0.45409 0.46486 0.47910 0.49720 0.50101 0.52040 0.55254 0.56895 0.57408 0.63188 0.63918 0.68024 0.73116 0.79723 0.82775 0.84049 0.84849 0.87345 0.87788 0.92255 0.94223 0.95395 0.95790 0.97638 1.00170 1.00788 1.02208 1.04948 1.06917 1.08240 1.10223 1.10858 1.13349 1.15036 1.16454 1.17553 1.19467 1.22512 1.24042 1.25309 1.29825 1.32484 1.39005 1.44908 1.45821 1.56832 22.43764 22.48935 22.55283 22.58486 22.59069 22.62004 22.64751 22.66631 22.67212 22.67412 31.49015 31.54880 0.00000 0.59310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10356 0.00422 0.00433 0.02956 -0.01353 0.02840 -0.00334 0.02706 0.03271 -0.02630 -0.03609 -0.00369 -0.00196 0.01131 -0.00224 0.00227 0.01386 0.01384 -0.00852 0.01336 0.00295 0.00145 0.00000 0.00441 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15941 0.83087 0.82976 0.76757 1.01311 1.05519 0.93848 0.18366 0.23275 0.07327 1.16043 0.82964 0.95236 0.74808 0.89783 0.91910 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0.29679 0.51549 0.28347 0.51279 0.28447 0.51467 0.28584 0.51272 0.27877 0.50875 0.23888 0.50499 0.25161 0.50510 0.25377 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 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 -0.084058 -0.024350 -0.357273 -0.363794 -0.395320 -0.390462 -0.399182 -0.344684 -0.413005 -0.348174 -0.425671 -0.154745 0.171244 0.207097 0.212462 0.168207 0.192838 0.204857 0.206027 0.192799 0.215885 0.189384 0.191251 0.201041 0.202737 0.199482 0.208510 0.252367 0.243407 0.241124 0.00000 -1.42365272e+00 -1.17917876e+00 -8.86917237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6186 -2.9972 -2.2543 5.2114 -92.5158 -76.2098 -74.6435 -12.4227 -9.8904 -3.5313 -11.3928 4.9133 6.4795 -12.4227 -9.8904 -3.5313 -102.3290 1.7108 -1.9846 -7.9117 -54.0156 -44.2785 -2.4843 -0.9993 -3.2610 -13.3971 -4121.7987 -654.3301 -440.2076 -230.1608 -283.5212 12.2169 -24.8066 -78.2121 -31.6067 -763.5303 -694.9959 -188.1503 -71.6070 -42.2441 1.3970 0 -500.6421494 8.717E-9 1.494E-5 -8.4702314,3.6528861,4.8173453,-9.2359951,-7.3533033,-2.6254135 C01 [X(C10H18N2)] -1.4236527 -1.1791788 -0.8869172 @ -0.000004812 0.000014444 -0.000011845 -0.000003274 -0.000013790 -0.000003332 -0.000005167 0.000025519 -0.000013518 -0.000015996 0.000038985 0.000017504 -0.000004770 -0.000004570 -0.000001117 -0.000007893 0.000011594 0.000005223 0.000020421 -0.000013935 -0.000030177 0.000032652 -0.000030029 0.000015778 0.000024677 -0.000041451 -0.000017771 -0.000000949 -0.000002256 0.000060306 0.000002425 -0.000010610 -0.000021133 0.000007904 0.000005453 0.000012963 0.000002486 -0.000001771 -0.000003792 -0.000012806 -0.000009292 -0.000003730 -0.000008570 -0.000002686 -0.000008166 -0.000008083 -0.000000339 -0.000004343 0.000007020 -0.000001125 0.000004424 0.000005144 -0.000009850 -0.000000405 -0.000002895 0.000003641 -0.000014193 0.000005395 0.000012417 -0.000012552 0.000005709 0.000000011 -0.000015552 0.000004154 0.000012526 -0.000004679 0.000001492 0.000007414 0.000017474 -0.000015284 0.000004880 0.000004259 -0.000014755 0.000024185 0.000018003 -0.000009267 -0.000000560 0.000015957 0.000006421 0.000004315 -0.000014338 -0.000004588 -0.000011271 -0.000021741 0.000004156 -0.000005132 0.000018146 -0.000010949 -0.000006717 0.000012348 148.12040000000002 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000078472 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10301.inp" -scrdir="/scratch/" chk=000078472-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 000078472 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 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 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 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 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| 0.000513 0.000114 0.087391 0.030902 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.096668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.3944081072 156 360 156 46 46 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 30 30 30 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 0 148.12040000000002 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301327 0.000000 1.485566 6.962745 0.000000 1.486800 7.334502 2.449623 0.000000 2.499729 7.441801 1.542736 2.929780 0.000000 2.498421 7.798028 2.928647 1.542239 2.531425 0.000000 2.952077 8.359990 2.541886 2.541103 1.545823 1.545673 0.000000 1.484177 6.112730 2.472395 2.465865 3.835613 3.829576 4.366834 0.000000 2.531063 5.009917 3.152345 3.826639 4.476705 4.988100 5.376214 1.546243 0.000000 3.057174 3.566616 3.876981 4.249216 4.841361 5.150770 5.713484 2.565656 1.542952 0.000000 4.464315 2.667023 4.996001 5.750745 5.887009 6.557058 6.959561 3.944929 2.562229 1.554012 0.000000 5.400265 1.193676 6.020759 6.546387 6.664304 7.154323 7.656654 5.089436 3.882309 2.525268 1.473416 0.000000 2.155466 7.943957 1.123923 2.740660 2.186278 3.352774 2.829404 2.785620 3.663476 4.682311 5.803510 6.945240 0.000000 2.119910 6.453000 1.105066 3.401716 2.179384 3.928980 3.499005 2.663371 2.765305 3.510808 4.351690 5.454835 1.793126 0.000000 2.113173 7.115521 3.396876 1.106292 3.929208 2.184102 3.501964 2.641879 3.957773 4.174940 5.724804 6.401659 3.738094 4.218092 0.000000 2.162069 8.289058 2.746944 1.123471 3.354881 2.183242 2.826706 2.787332 4.288027 5.013137 6.496718 7.428882 2.557856 3.747805 1.796051 0.000000 3.448692 8.133508 2.176645 3.925531 1.107150 3.500909 2.196815 4.640147 5.157125 5.630791 6.515971 7.338100 2.486705 2.512329 4.970891 4.161660 0.000000 2.770656 6.671332 2.169051 3.348913 1.107227 2.818251 2.181279 4.110012 4.492033 4.505353 5.428449 6.006519 3.095240 2.478767 4.164991 4.046561 1.787724 0.000000 2.764886 7.080994 3.343154 2.167388 2.816483 1.107167 2.181652 4.099417 5.020114 4.846713 6.176431 6.566421 4.040948 4.161013 2.479847 3.091933 3.840396 2.651347 0.000000 3.448331 8.688194 3.926122 2.176514 3.501039 1.107087 2.196689 4.633327 5.911198 6.085423 7.537464 8.093022 4.162025 4.971702 2.520667 2.483083 4.357669 3.840778 1.787997 0.000000 3.947027 8.836629 3.506347 3.505525 2.194594 2.194183 1.106320 5.401765 6.325358 6.506733 7.679777 8.238901 3.845870 4.345731 4.349429 3.841896 2.561963 2.503650 2.505594 2.560133 0.000000 3.384266 9.238894 2.831773 2.829536 2.181375 2.181270 1.109970 4.619083 5.766976 6.348471 7.626607 8.457492 2.661306 3.837766 3.840646 2.656821 2.498768 3.093817 3.094239 2.499965 1.781556 0.000000 2.164017 7.089540 2.686286 2.890372 4.166832 4.305054 4.649975 1.121212 2.186974 3.523836 4.745460 6.011579 2.530882 2.896501 3.209651 2.764190 4.803425 4.680332 4.805410 5.011238 5.742645 4.639982 0.000000 2.102219 6.155358 3.394842 2.539028 4.598442 3.985252 4.859063 1.107872 2.168630 2.786618 4.246273 5.225734 3.691856 3.715854 2.235001 2.893923 5.508028 4.806132 4.188572 4.614607 5.861344 5.128577 1.788219 0.000000 3.462014 5.342265 4.094544 4.608987 5.503756 5.907149 6.351398 2.166030 1.109379 2.188872 2.839551 4.199467 4.410757 3.697173 4.612688 4.918948 6.140115 5.585698 5.997083 6.756126 7.341239 6.643255 2.449260 2.495902 0.000000 2.819050 5.299349 2.881283 4.257542 4.183953 5.257197 5.325439 2.190907 1.108827 2.182206 2.751268 4.142144 3.364709 2.153939 4.634615 4.650658 4.658234 4.227538 5.333055 6.257452 6.238448 5.682746 2.540423 3.093073 1.774081 0.000000 3.451177 3.617405 4.562744 4.348125 5.510750 5.324936 6.150201 2.834102 2.182501 1.107133 2.185989 2.765467 5.310749 4.394508 3.987961 5.124561 6.405348 5.192389 4.980206 6.129235 6.945308 6.779061 3.819653 2.600902 2.512590 3.096830 0.000000 2.658294 3.649343 3.415170 3.805846 4.083516 4.422410 4.941356 2.752197 2.169444 1.104354 2.195860 2.791698 4.388455 3.156516 3.838459 4.715884 4.919833 3.588051 3.982137 5.400510 5.628765 5.704049 3.800224 3.061186 3.091501 2.562124 1.775286 0.000000 4.587202 3.198756 4.780799 5.992612 5.601018 6.694904 6.849128 4.221657 2.804307 2.192918 1.107821 2.105196 5.579488 3.952745 6.163159 6.694397 6.065171 5.138454 6.359428 7.742186 7.530269 7.497536 4.909450 4.768862 3.201710 2.534216 3.102422 2.546236 0.000000 5.080337 3.197867 5.646986 6.344911 6.707596 7.320900 7.762142 4.261797 2.798486 2.198106 1.107997 2.104900 6.314961 4.984939 6.254134 6.977742 7.314388 6.363085 7.031175 8.265530 8.557549 8.336288 4.904698 4.477129 2.623396 3.054820 2.552630 3.112154 1.777879 0.000000 C10H18N2 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 0 148.12040000000002 AuxInfo=1/0/N:10,7,11,9,5,6,12,8,3,4,2,1/E:(5,6)(9,10)/CRV:7.2,11.1/rA:30NN1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5965771 0.3662879 0.3450639 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= 5886 NPrTT= 29226 LenC2= 5488 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.50D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.393468922404 -500.433718293482 -0.040249371078 -500.564974819749 -0.131256526266 -499.932922970447 0.632051849302 -500.562129947222 -0.629206976776 -500.641730041279 -0.079600094057 -500.641747528924 -0.000017487645 -500.641829409879 -0.000081880955 -500.641850822850 -0.000021412971 -500.642197162512 -0.000346339661 -500.642197564860 -0.000000402349 -500.642197229249 0.000000335611 -500.642197639373 -0.000000410124 -500.642197642230 -0.000000002858 -500.642197642536 -0.000000000306 -500.642197642556 -0.000000000020 -500.642197642554 0.000000000002 -500.642197643 17 4.978849461482e+02 -2.540821152824e+03 8.528996009260e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931985. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.11D+02 3.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 3.92D+01 2.40D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.94D-01 8.54D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 7.65D-05 8.20D-04. 37 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 6.85D-09 2.67D-05. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 4.86D-13 6.53D-08. 1 vectors produced by pass 6 Test12= 5.44D-15 1.08D-09 XBig12= 1.66D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.189 -3.462 111.375 -1.795 3.535 102.706 185.048 -19.911 190.853 -10.745 14.755 171.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1273.700S 2017-06-13T10:21:40.000+02:00 -14.00705 -13.98811 -9.94334 -9.94257 -9.92338 -9.91732 -9.91680 -9.90667 -9.90430 -9.89153 -9.89144 -9.89022 -0.84159 -0.83011 -0.74316 -0.71898 -0.67953 -0.67468 -0.60482 -0.56386 -0.55888 -0.52275 -0.48984 -0.45922 -0.44865 -0.42995 -0.41414 -0.40423 -0.39852 -0.38074 -0.37246 -0.36730 -0.35149 -0.34047 -0.33230 -0.32230 -0.30576 -0.30186 -0.29859 -0.29281 -0.28299 -0.28126 -0.27765 -0.27177 -0.26936 -0.16559 -0.00636 -0.00258 0.06547 0.07516 0.08864 0.09346 0.09775 0.10358 0.11319 0.12141 0.12388 0.12709 0.13529 0.14102 0.14680 0.16122 0.16591 0.16933 0.17826 0.18048 0.18664 0.19642 0.19763 0.20082 0.20429 0.20940 0.21688 0.22480 0.23199 0.23711 0.24283 0.25422 0.27081 0.27929 0.28171 0.29620 0.30199 0.30775 0.32401 0.32852 0.34406 0.35445 0.35813 0.36557 0.36997 0.38235 0.39494 0.41703 0.42668 0.43742 0.44845 0.44897 0.45407 0.46485 0.47910 0.49720 0.50101 0.52039 0.55255 0.56894 0.57407 0.63187 0.63917 0.68024 0.73116 0.79723 0.82766 0.84049 0.84848 0.87341 0.87787 0.92253 0.94223 0.95394 0.95789 0.97637 1.00170 1.00787 1.02209 1.04948 1.06917 1.08240 1.10223 1.10858 1.13348 1.15036 1.16453 1.17555 1.19468 1.22512 1.24043 1.25310 1.29823 1.32483 1.39007 1.44909 1.45821 1.56834 22.43764 22.48935 22.55283 22.58486 22.59069 22.62004 22.64750 22.66631 22.67212 22.67412 31.49014 31.54880 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 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 -0.084328 -0.024326 -0.357434 -0.363252 -0.395299 -0.390939 -0.398865 -0.344713 -0.412849 -0.348341 -0.425553 -0.154809 0.171287 0.207162 0.212355 0.168199 0.192825 0.204854 0.206120 0.192844 0.215847 0.189333 0.191261 0.201007 0.202723 0.199463 0.208549 0.252379 0.243392 0.241109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.084328 -0.024326 0.021015 0.017303 0.002380 0.008025 0.006315 0.047555 -0.010663 0.112586 0.058948 -0.154809 0.00000 -1.40188560e+00 1.37737768e+00 5.84091723e-01 1.32189439e+02 -3.46193148e+00 1.11374563e+02 -1.79469750e+00 3.53491236e+00 1.02705909e+02 -3.3526 0.0005 0.0008 0.0010 10.1393 21.8593 25.9237 37.2258 53.6154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7168 36.9340 53.1514 94.1279 110.4086 167.5723 220.8235 248.8768 276.1060 288.0565 327.7108 372.1534 386.6767 415.8393 449.0393 497.9236 529.6959 548.1126 717.8118 746.9761 803.4495 824.9566 851.8225 855.5413 881.8628 904.7001 926.3953 957.6778 964.5445 1017.7155 1037.5088 1053.4407 1054.9893 1083.6974 1101.3150 1116.1730 1120.8159 1147.4479 1151.2813 1161.6124 1212.0715 1242.1248 1258.7423 1264.2522 1267.5095 1281.6087 1283.9411 1296.1090 1321.2199 1328.2560 1339.8385 1340.7298 1348.9689 1358.2181 1368.4525 1388.6346 1447.2618 1451.3217 1458.0264 1459.7041 1463.8630 1470.4980 1471.7498 1481.7213 1484.6964 2196.5327 2814.5099 2823.4439 2847.1219 2968.2131 2971.5140 2982.2319 2985.2417 2985.5383 2999.8343 3003.2725 3020.8207 3025.6000 3032.6347 3034.0764 3037.5380 3045.6471 3055.2027 3076.3236 3.0568 4.8565 2.3352 2.8514 4.3717 2.7947 2.2195 2.0373 3.6667 2.6324 2.0364 3.4766 1.8148 3.0803 2.8852 4.2323 2.1276 2.3395 1.8632 1.3938 1.4719 1.7223 1.9066 1.7068 1.7930 2.8537 3.1104 1.3018 2.2817 2.3156 3.1647 1.8470 1.9437 2.3402 1.5211 2.4150 2.2929 1.3697 1.3585 1.8741 1.3877 1.4836 1.2722 1.1872 1.2786 1.1587 1.2781 1.3370 1.3473 1.2827 1.3955 1.4722 1.5012 1.5053 1.3997 1.4094 1.0835 1.0903 1.0842 1.0874 1.0837 1.0851 1.0854 1.0958 1.0918 12.4324 1.0716 1.0703 1.0699 1.0625 1.0601 1.0586 1.0602 1.0625 1.0663 1.0882 1.0901 1.0915 1.0920 1.0996 1.0914 1.1034 1.1037 1.1030 0.0012 0.0039 0.0039 0.0149 0.0314 0.0462 0.0638 0.0744 0.1647 0.1287 0.1289 0.2837 0.1599 0.3138 0.3428 0.6182 0.3517 0.4141 0.5656 0.4582 0.5598 0.6906 0.8151 0.7361 0.8215 1.3762 1.5727 0.7034 1.2507 1.4131 2.0071 1.2076 1.2746 1.6193 1.0870 1.7726 1.6971 1.0625 1.0609 1.4900 1.2012 1.3486 1.1876 1.1180 1.2103 1.1213 1.2414 1.3233 1.3857 1.3333 1.4760 1.5592 1.6095 1.6361 1.5444 1.6012 1.3372 1.3531 1.3580 1.3651 1.3682 1.3825 1.3852 1.4174 1.4180 35.3411 5.0014 5.0268 5.1099 5.5155 5.5153 5.5470 5.5669 5.5801 5.6538 5.7830 5.8609 5.8870 5.9172 5.9641 5.9331 6.0301 6.0696 6.1503 1.7335 0.6721 3.5700 1.3702 2.5216 4.8295 0.6542 0.3280 1.0785 3.4732 1.0882 0.4765 2.7659 1.1038 0.5633 4.7315 3.2463 1.2651 12.2329 5.6072 0.0638 0.4377 4.6402 2.1153 1.7893 5.0987 1.1661 2.8774 15.0119 7.3357 4.3857 5.3358 11.8662 0.3126 2.0742 27.1161 3.4642 4.7034 6.0655 22.3414 19.7489 11.0238 5.2779 3.0827 7.3817 0.5419 7.0008 9.5916 1.2111 8.4030 0.9318 7.8461 1.4243 7.9673 2.4928 1.5657 6.0312 8.0957 5.3630 13.8238 0.3703 13.5597 7.2672 7.0385 18.5203 15.6637 47.0236 87.0037 203.1813 38.0578 31.7077 8.9648 37.8258 24.6791 27.0183 3.3989 13.9322 106.4575 63.9133 11.4574 27.2042 18.9220 99.3925 40.9572 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 0.00 0.01 -0.06 -0.07 -0.09 0.16 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