Gaussian 09 GINC-KIMIK2070 CBGUSER 000232548 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:6,16,15,4,5,12,14,13,11,9,2,3,10,8,7,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:33NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1842.inp" -scrdir="/scratch/" chk=000232548.chk nprocshared=4 mem=3GB #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 000232548 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 7 4 17 18 5 19 20 6 21 22 6 23 24 25 26 8 9 10 11 12 27 13 14 15 28 13 29 30 16 31 16 32 33 1.5036 1.4993 1.4508 1.537 1.1116 1.1118 1.5382 1.1122 1.1114 1.5342 1.1051 1.1085 1.534 1.1088 1.1049 1.1057 1.1064 1.4468 1.3815 1.4194 1.4304 1.4219 1.0872 1.4317 1.4316 1.3732 1.0928 1.3708 1.0895 1.0876 1.3725 1.0883 1.424 1.0879 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 4 5 5 25 1 1 8 7 7 10 7 7 12 8 8 13 8 8 15 9 9 13 10 10 12 10 10 16 11 11 16 14 14 15 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 7 7 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 9 9 10 11 11 12 27 27 13 14 14 15 28 28 13 29 29 12 30 30 16 31 31 16 32 32 15 33 33 111.6204 111.6697 114.3275 109.3617 111.8571 108.4164 110.1746 110.062 106.9217 109.0102 107.8248 112.8483 109.8543 109.8607 107.3884 111.112 109.6036 109.4272 110.5424 109.5737 106.4673 111.1351 109.3321 109.5921 109.6262 110.5812 106.4565 110.1192 110.1072 110.1381 110.1117 110.1562 106.1378 116.5282 123.4048 120.0351 118.5781 122.6384 118.7722 120.5391 121.3248 118.133 119.8659 119.2953 120.8362 120.7854 118.4838 120.7204 120.7501 118.3895 120.8574 120.1984 118.7174 121.0833 120.531 118.5655 120.9032 120.3139 120.8437 118.8411 120.2649 120.913 118.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 3 7 7 7 2 2 2 7 7 7 2 2 3 3 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 9 9 1 1 8 8 7 7 11 11 7 7 10 10 7 7 27 27 8 8 14 14 8 8 13 13 8 8 28 28 9 9 29 29 10 10 31 31 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 4 17 18 4 17 18 5 19 20 5 19 20 8 9 8 9 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 10 11 10 11 12 27 12 27 13 14 13 14 15 28 15 28 13 29 13 29 12 30 12 30 16 31 16 31 16 32 16 32 10 30 10 30 15 33 15 33 14 33 14 33 60.3452 -61.987 -179.6392 -170.2864 67.3814 -50.2708 -60.568 -179.7848 61.7824 171.4737 52.2569 -66.1759 82.9991 -99.0587 -149.0676 28.8745 -56.9099 -179.3765 64.2201 66.4241 -56.0424 -172.4458 -175.9107 61.6227 -54.7807 57.6692 -63.4782 -179.8077 175.6148 54.4674 -61.8621 -66.4636 172.389 56.0595 54.8907 176.4966 -66.7912 176.8124 -61.5817 55.1305 -66.1532 55.4527 172.1649 -55.329 -176.9322 66.3422 65.6457 -55.9575 -172.6831 -177.2785 61.1183 -55.6073 179.9203 1.1631 1.9046 -176.8525 -178.5435 2.1108 -0.6703 179.984 -1.6008 178.9773 177.2052 -2.2167 -179.3716 1.7924 1.8736 -176.9624 -0.9198 179.7062 178.4463 -0.9276 0.0619 -179.5895 179.4747 -0.1767 1.0593 -179.121 -178.3568 1.4629 -0.3257 -179.9056 178.4842 -1.0957 1.2228 -179.1342 -179.4188 0.2242 0.5079 -179.9261 -179.3075 0.2585 -0.8863 179.5386 178.7019 -0.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7916 LenP2D= 26598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00537 0.00693 0.00981 0.01313 0.01681 0.01700 0.01718 0.01839 0.01945 0.01966 0.01985 0.02064 0.02100 0.02107 0.02117 0.02129 0.02172 0.02253 0.02273 0.02730 0.03200 0.03945 0.04304 0.04432 0.04889 0.04951 0.05522 0.05818 0.06012 0.06675 0.07914 0.07927 0.08062 0.08209 0.08901 0.09088 0.09134 0.11973 0.12396 0.14680 0.15474 0.15765 0.15994 0.15997 0.16003 0.16006 0.16126 0.16276 0.19317 0.21507 0.22009 0.22144 0.22488 0.23216 0.24564 0.24774 0.27437 0.28126 0.28265 0.28564 0.29133 0.30887 0.32329 0.32361 0.32501 0.32576 0.32634 0.32790 0.32984 0.33023 0.33127 0.33142 0.33362 0.34563 0.34850 0.34926 0.34968 0.35041 0.35079 0.35471 0.35962 0.36724 0.38627 0.39039 0.39727 0.41301 0.41456 0.43622 0.48051 0.48429 0.49709 0.53036 RFO step: Lambda=-1.49342199D-07. 1 2 0.00106186 0.00000044 0.00000035 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.82083 2.79792 2.69941 2.91211 2.11291 2.08143 2.91845 2.08716 2.11552 2.92211 2.09200 2.09351 2.92146 2.09229 2.09238 2.09047 2.09760 2.74882 2.66083 2.73951 2.70973 2.69668 2.06808 2.71109 2.71236 2.64151 2.06856 2.63648 2.07121 2.07123 2.63871 2.07271 2.70220 2.07067 2.07061 1.95435 2.04185 2.05999 1.93736 1.90915 1.90628 1.90400 1.93771 1.86789 1.92541 1.89447 1.94365 1.92029 1.90107 1.87842 1.92724 1.90859 1.90395 1.93047 1.91419 1.87857 1.94251 1.89560 1.90409 1.91286 1.92953 1.87779 1.92530 1.93143 1.90480 1.92721 1.90763 1.86632 2.08053 2.12850 2.07379 2.08012 2.13548 2.06673 2.11601 2.09357 2.07284 2.09023 2.07690 2.11555 2.11535 2.06850 2.09827 2.10890 2.07686 2.09696 2.09311 2.08081 2.10914 2.11440 2.06852 2.10016 2.09917 2.09474 2.08911 2.09123 2.09981 2.09182 1.03704 -1.06488 -3.10395 -2.78991 1.39136 -0.64772 -1.02621 -3.13144 1.08694 2.80853 0.70330 -1.36151 1.14378 -2.02721 -2.72524 0.38695 -0.98039 -3.10845 1.12445 1.12458 -1.00348 -3.05377 -3.10431 1.05082 -0.99947 0.97880 -1.12852 3.11260 3.06849 0.96117 -1.08089 -1.15955 3.01632 0.97425 0.93513 3.07306 -1.16096 3.05024 -1.09501 0.95415 -1.16358 0.97435 3.02352 -0.93979 -3.08019 1.15459 1.15736 -0.98304 -3.03144 -3.05882 1.08396 -0.96444 -3.07215 0.11444 0.09792 -2.99868 3.11279 0.01387 -0.05809 3.12617 -0.06482 3.11049 3.03357 -0.07432 -3.12661 0.06443 0.05964 -3.03250 -0.01763 -3.12625 3.08179 -0.02683 -0.01013 -3.13447 3.09699 -0.02735 0.03378 -3.12365 -3.07360 0.05216 -0.00268 -3.12494 3.08863 -0.03363 0.05218 -3.10695 -3.12276 0.00129 0.02376 3.13765 -3.10172 0.01218 -0.03996 3.12920 3.08236 -0.03166 -0.00009 -0.00003 -0.00006 0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00003 0.00004 0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00006 -0.00007 -0.00002 0.00002 0.00006 2.82046 2.79789 2.69920 2.91220 2.11301 2.08139 2.91849 2.08710 2.11555 2.92210 2.09202 2.09349 2.92137 2.09230 2.09242 2.09049 2.09760 2.74892 2.66080 2.73928 2.70981 2.69678 2.06811 2.71120 2.71249 2.64149 2.06855 2.63646 2.07122 2.07125 2.63865 2.07273 2.70234 2.07069 2.07063 1.95433 2.04220 2.05961 1.93755 1.90929 1.90639 1.90384 1.93765 1.86766 1.92546 1.89423 1.94359 1.92042 1.90113 1.87847 1.92720 1.90866 1.90396 1.93053 1.91411 1.87857 1.94254 1.89558 1.90413 1.91284 1.92958 1.87771 1.92531 1.93150 1.90466 1.92723 1.90771 1.86628 2.08074 2.12836 2.07370 2.08012 2.13549 2.06673 2.11611 2.09353 2.07278 2.09034 2.07699 2.11535 2.11531 2.06859 2.09822 2.10882 2.07674 2.09715 2.09305 2.08070 2.10930 2.11436 2.06837 2.10035 2.09921 2.09488 2.08894 2.09118 2.10001 2.09166 1.03694 -1.06499 -3.10392 -2.79024 1.39101 -0.64792 -1.02609 -3.13135 1.08715 2.80858 0.70331 -1.36137 1.14289 -2.02877 -2.72622 0.38531 -0.98030 -3.10845 1.12442 1.12485 -1.00329 -3.05361 -3.10445 1.05059 -0.99973 0.97874 -1.12856 3.11265 3.06825 0.96095 -1.08103 -1.15961 3.01627 0.97430 0.93496 3.07297 -1.16114 3.05017 -1.09501 0.95406 -1.16368 0.97433 3.02341 -0.93972 -3.08023 1.15455 1.15741 -0.98310 -3.03151 -3.05885 1.08383 -0.96458 -3.07243 0.11424 0.09827 -2.99824 3.11316 0.01431 -0.05838 3.12596 -0.06498 3.11048 3.03332 -0.07441 -3.12662 0.06452 0.05972 -3.03233 -0.01761 -3.12602 3.08174 -0.02667 -0.01024 -3.13428 3.09673 -0.02731 0.03381 -3.12355 -3.07342 0.05241 -0.00267 -3.12501 3.08854 -0.03380 0.05237 -3.10707 -3.12279 0.00095 0.02381 3.13766 -3.10173 0.01212 -0.04003 3.12918 3.08237 -0.03161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.004067 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.230866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 7 4 17 18 5 19 20 6 21 22 6 23 24 25 26 8 9 10 11 12 27 13 14 15 28 13 29 30 16 31 16 32 33 1.4927 1.4806 1.4285 1.541 1.1181 1.1014 1.5444 1.1045 1.1195 1.5463 1.107 1.1078 1.546 1.1072 1.1072 1.1062 1.11 1.4546 1.4081 1.4497 1.4339 1.427 1.0944 1.4346 1.4353 1.3978 1.0946 1.3952 1.096 1.096 1.3963 1.0968 1.4299 1.0958 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 4 5 5 25 1 1 8 7 7 10 7 7 12 8 8 13 8 8 15 9 9 13 10 10 12 10 10 16 11 11 16 14 14 15 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 7 7 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 9 9 10 11 11 12 27 27 13 14 14 15 28 28 13 29 29 12 30 30 16 31 31 16 32 32 15 33 33 111.9763 116.9894 118.0289 111.0025 109.3862 109.2219 109.0913 111.0225 107.0222 110.3176 108.5453 111.3628 110.0245 108.9231 107.6254 110.4228 109.3542 109.0884 110.6081 109.6748 107.6343 111.2973 108.6101 109.0965 109.599 110.5538 107.5893 110.3114 110.6625 109.1369 110.4213 109.2992 106.9321 119.2055 121.9541 118.8194 119.1824 122.354 118.415 121.2382 119.9527 118.765 119.7616 118.9977 121.2118 121.2006 118.5164 120.2221 120.831 118.9952 120.1468 119.9263 119.2216 120.8446 121.1462 118.5175 120.33 120.2738 120.0197 119.6973 119.8184 120.3102 119.8525 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 3 7 7 7 2 2 2 7 7 7 2 2 3 3 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 9 9 1 1 8 8 7 7 11 11 7 7 10 10 7 7 27 27 8 8 14 14 8 8 13 13 8 8 28 28 9 9 29 29 10 10 31 31 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 4 17 18 4 17 18 5 19 20 5 19 20 8 9 8 9 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 10 11 10 11 12 27 12 27 13 14 13 14 15 28 15 28 13 29 13 29 12 30 12 30 16 31 16 31 16 32 16 32 10 30 10 30 15 33 15 33 14 33 14 59.4182 -61.0129 -177.8432 -159.85 79.7189 -37.1114 -58.7974 -179.4182 62.2772 160.9169 40.2961 -78.0085 65.5339 -116.1506 -156.1448 22.1707 -56.1721 -178.1011 64.4264 64.4335 -57.4954 -174.9679 -177.8637 60.2073 -57.2652 56.0811 -64.6596 178.3388 175.8117 55.071 -61.9306 -66.4371 172.8222 55.8206 53.5792 176.0736 -66.518 174.7658 -62.7397 54.6687 -66.6681 55.8264 173.2348 -53.8461 -176.4822 66.1532 66.3119 -56.3242 -173.6888 -175.2576 62.1064 -55.2582 -176.021 6.5568 5.6103 -171.8119 178.3498 0.7946 -3.3284 179.1164 -3.7137 178.2177 173.8105 -4.2581 -179.1416 3.6915 3.4173 -173.7497 -1.01 -179.1208 176.5736 -1.5372 -0.5802 -179.5918 177.4445 -1.567 1.9352 -178.9719 -176.1043 2.9886 -0.1534 -179.0456 176.9657 -1.9266 2.9898 -178.0149 -178.9211 0.0742 1.3611 179.7742 -177.7154 0.6976 -2.2897 179.2899 176.6061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:6,16,15,4,5,12,14,13,11,9,2,3,10,8,7,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:33NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.503555 0.000000 1.499289 2.483895 0.000000 2.480989 1.536987 2.937238 0.000000 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7.696647 8.320578 8.734899 4.684288 3.473476 4.906652 2.183214 3.926074 4.104193 2.715800 1.096833 3.444548 2.167864 6.884105 5.753671 7.055133 7.584043 8.237648 7.536728 8.200338 9.223759 9.630345 9.150427 5.978670 5.018740 4.812891 2.481356 0.000000 4.964770 4.950929 6.328706 5.419891 6.735683 6.730742 4.693176 3.458534 5.905200 3.945013 2.164988 6.186479 5.376291 3.433577 1.095752 2.190413 5.873075 4.129244 6.589714 7.119753 5.794810 4.766363 6.286446 7.812267 7.247410 7.485094 6.844805 2.497222 7.263721 5.989849 4.345030 0.000000 6.248803 6.445535 7.633243 7.339492 8.432309 8.605611 5.411445 3.957167 6.199764 3.460226 3.440553 5.889418 4.664174 2.166727 2.192068 1.095721 7.144120 5.565205 7.713329 8.273745 7.741475 6.901925 8.106884 9.462798 9.304405 9.209989 7.280893 4.347027 6.817519 4.818787 2.503239 2.518393 0.000000 0.9862373 0.3642871 0.2826876 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= 191 191 191 191 192 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7908 LenP2D= 26538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.405441416682 -635.497297789894 -0.091856373212 -635.658698397261 -0.161400607367 -635.658833417012 -0.000135019751 -635.669529110927 -0.010695693915 -635.670472000841 -0.000942889915 -635.670502309829 -0.000030308988 -635.670510653246 -0.000008343417 -635.670509627130 0.000001026116 -635.670509538268 0.000000088862 -635.670509911472 -0.000000373204 -635.670510002443 -0.000000090971 -635.670510010457 -0.000000008014 -635.670510010623 -0.000000000165 -635.670510010649 -0.000000000026 -635.670510010670 -0.000000000022 -635.670510011 16 6.327022999142e+02 -3.579667222230e+03 1.259392778350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07451034e-01 1.82074395e-01 -8.12437676e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001844029 0.017043914 -0.000195175 -0.003723354 -0.012352535 -0.000435048 -0.005452120 -0.010053511 0.002576551 0.000365173 -0.002421622 -0.006755849 0.001260510 -0.000251247 0.006075382 0.006134285 -0.002851653 -0.000370434 0.007663071 -0.022976522 -0.002885909 0.011954726 -0.001666389 0.000461322 -0.001189020 0.009983628 0.004779849 -0.015494308 0.006763029 -0.001082262 0.017436007 0.006302264 0.004042656 0.009729296 0.011760921 0.005931403 -0.012091959 -0.008791354 -0.005324921 -0.001054327 0.013984511 0.004936275 -0.010779041 -0.009134523 -0.004843805 -0.002229354 -0.015391853 -0.006179766 0.000640672 0.003756875 0.001722480 0.002231096 0.002135480 0.003583542 0.000925681 0.001036557 -0.004251915 0.002216737 0.002664743 -0.002514436 0.000542983 0.001135833 -0.001709465 -0.001196559 0.000986309 0.001031606 -0.001450191 0.001154396 -0.001175622 0.000884758 0.001756625 0.001199048 0.000777376 -0.000654565 0.000046539 -0.000791498 0.002567121 -0.000380651 0.004639590 0.001349754 0.001635868 0.001366730 0.000469377 0.001111478 -0.001600313 0.004195304 0.001049365 -0.005425727 0.002372987 0.000187757 -0.005212159 0.002165468 0.000134211 0.001541581 -0.005070245 -0.001118140 -0.004464371 -0.001969078 -0.001281934 0.022976522 0.006168746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.676628439796 -635.676645105084 -0.000016665288 -635.676644594062 0.000000511022 -635.676645233084 -0.000000639022 -635.676645257024 -0.000000023939 -635.676645261185 -0.000000004161 -635.676645261800 -0.000000000615 -635.676645261805 -0.000000000005 -635.676645261802 0.000000000003 -635.676645262 9 6.322605300902e+02 -3.568760435584e+03 1.254139816602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.002248 -9.934378 -9.922164 -9.921602 -9.908591 -9.907699 -9.899988 -9.899159 -9.898929 -9.898607 -9.896752 -9.894027 -9.893795 -9.893656 -9.893571 -9.892454 -0.855581 -0.781513 -0.738433 -0.720332 -0.686449 -0.680732 -0.662827 -0.640732 -0.585401 -0.567738 -0.551890 -0.541127 -0.524296 -0.493234 -0.465893 -0.451966 -0.439969 -0.425014 -0.409602 -0.402476 -0.392424 -0.381633 -0.371628 -0.369870 -0.364648 -0.356368 -0.348020 -0.344885 -0.332240 -0.323895 -0.305379 -0.294547 -0.289840 -0.287291 -0.282711 -0.278429 -0.273906 -0.249208 -0.214119 -0.200287 -0.159512 -0.060168 -0.034091 0.001613 0.054256 0.084786 0.090151 0.094926 0.099424 0.109335 0.117257 0.121426 0.126788 0.133014 0.138608 0.144713 0.146743 0.150691 0.162744 0.167798 0.169764 0.175270 0.180413 0.189189 0.196012 0.199740 0.205803 0.215281 0.219757 0.225335 0.229792 0.236291 0.245237 0.253128 0.261473 0.267494 0.275255 0.281120 0.289783 0.297432 0.307350 0.314533 0.320280 0.333263 0.338927 0.344496 0.357841 0.361738 0.363148 0.369928 0.372286 0.382109 0.385872 0.394513 0.401402 0.402557 0.405316 0.410375 0.410746 0.425805 0.428242 0.429105 0.439341 0.450691 0.456314 0.468064 0.480916 0.490908 0.499460 0.511178 0.522401 0.545412 0.561081 0.578090 0.587120 0.602895 0.608908 0.629761 0.639850 0.649420 0.675208 0.685771 0.725939 0.747840 0.772655 0.784659 0.817702 0.832478 0.839088 0.882211 0.906250 0.925870 0.934914 0.960080 0.969935 0.971773 0.994938 1.001226 1.011952 1.029033 1.043368 1.059531 1.073416 1.109333 1.112749 1.129955 1.148889 1.162614 1.169235 1.192326 1.196961 1.200088 1.242273 1.253030 1.269643 1.327187 1.355253 1.385815 1.442629 1.483570 1.500104 1.604612 22.291411 22.484289 22.505450 22.579660 22.581405 22.585838 22.613467 22.630823 22.664701 22.672668 22.682848 22.705606 22.735119 22.777049 22.802039 31.598299 22.047370 15.955493 15.958226 15.958042 15.953776 15.953211 15.955703 15.955587 15.955464 15.954575 15.954102 15.958735 15.954321 15.957492 15.957483 15.954376 1.734238 1.488729 1.478882 1.465192 1.486636 1.568827 1.634172 1.645074 1.542296 1.417660 1.477044 1.520361 1.362206 1.251215 1.140976 1.405035 1.215983 1.141018 1.149814 1.133204 1.189299 1.202977 1.219205 1.300639 1.266192 1.378629 1.168395 1.194158 1.105222 1.328828 1.151673 1.325601 1.455208 1.196733 1.088833 1.316277 1.352327 1.186745 1.170658 1.340224 1.549923 1.413881 1.423308 1.480614 1.580098 1.186075 1.267783 1.164274 1.221502 1.074741 1.217691 1.328552 1.096548 1.213705 1.109880 1.457290 1.127726 1.175918 1.263373 1.475952 1.494972 1.353160 1.336044 1.430597 1.135113 1.233398 1.397001 1.330141 1.200322 1.173592 1.244834 1.252652 1.513373 1.246514 1.381946 1.289840 1.338552 1.274615 1.366747 1.600484 1.326545 1.608208 1.604969 2.095432 1.354061 1.436820 1.561849 1.795387 1.768539 1.592349 1.901569 2.364199 1.654136 1.461820 1.999199 1.607798 1.837659 1.915815 1.807513 2.117123 1.997535 2.359137 2.048532 1.922129 1.912368 1.860211 2.105338 1.762342 2.346854 2.039426 1.951662 2.120190 2.153547 1.719284 2.355092 2.314575 2.202352 2.278594 2.592154 2.868724 2.384079 2.029382 2.794046 2.347138 2.292667 1.855935 2.185294 2.378496 2.759934 2.667839 2.818076 2.928892 2.984521 3.066354 2.959018 2.982750 3.027379 2.971771 2.891174 2.953143 2.896220 2.825910 2.780363 2.647767 2.605398 2.641909 2.630150 2.704022 2.743244 2.728309 2.783081 2.790401 2.751339 2.735378 3.013181 2.730982 2.765772 2.759997 2.838417 2.909899 2.914386 4.366940 57.410284 57.406800 57.415337 57.410588 57.399405 57.407029 57.400283 57.406208 57.391791 57.378251 57.391886 57.402435 57.400740 57.390312 57.376801 80.070337 6.322605300902D+02 PT1711S 2017-12-20T03:03:57.000+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 28 29 30 31 32 33 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.196740 -0.412260 -0.393246 -0.403352 -0.398529 -0.402311 0.338720 0.143251 -0.374810 0.400973 -0.366481 -0.255372 -0.472353 -0.434833 -0.259824 -0.245763 0.204298 0.238983 0.230431 0.173416 0.198061 0.203709 0.207890 0.195258 0.215584 0.193588 0.236330 0.270726 0.224560 0.241060 0.240082 0.229820 0.229137 0.00000 -9.90770 -9.89999 -9.89916 -9.89893 -9.89861 -9.89675 -9.89403 -9.89380 -9.89366 -9.89357 -9.89245 -0.85558 -0.78151 -0.73843 -0.72033 -0.68645 -0.68073 -0.66283 -0.64073 -0.58540 -0.56774 -0.55189 -0.54113 -0.52430 -0.49323 -0.46589 -0.45197 -0.43997 -0.42501 -0.40960 -0.40248 -0.39242 -0.38163 -0.37163 -0.36987 -0.36465 -0.35637 -0.34802 -0.34488 -0.33224 -0.32389 -0.30538 -0.29455 -0.28984 -0.28729 -0.28271 -0.27843 -0.27391 -0.24921 -0.21412 -0.20029 -0.15951 -0.06017 -0.03409 0.00161 0.05426 0.08479 0.09015 0.09493 0.09942 0.10933 0.11726 0.12143 0.12679 0.13301 0.13861 0.14471 0.14674 0.15069 0.16274 0.16780 0.16976 0.17527 0.18041 0.18919 0.19601 0.19974 0.20580 0.21528 0.21976 0.22533 0.22979 0.23629 0.24524 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15923 0.83097 0.81256 0.78720 0.91947 1.19421 0.94074 0.05666 0.39167 0.08881 1.17434 0.81415 0.73011 0.65684 0.91028 0.91976 0.79565 0.13892 0.18960 0.09579 1.17433 0.81421 0.73104 0.64526 0.85483 0.89593 0.88004 0.09472 0.16212 0.15363 1.17429 0.81423 0.72443 0.61847 0.86685 0.88941 0.90326 0.07423 0.15898 0.16533 1.17429 0.81421 0.72302 0.63118 0.87901 0.89918 0.88071 0.09107 0.16627 0.13332 1.17430 0.81428 0.72387 0.61513 0.88452 0.91119 0.85813 0.15966 0.19425 0.06784 1.17439 0.81391 0.76189 0.34136 0.83975 0.89738 0.82990 -0.13752 -0.01713 0.16375 1.17433 0.81377 0.74937 0.48342 0.90225 0.89641 0.81111 -0.14329 -0.03988 0.20962 1.17433 0.81408 0.74652 0.55141 0.92382 0.87889 0.82940 0.07232 0.13461 0.26050 1.17437 0.81381 0.75549 0.45273 0.90864 0.89828 0.79583 -0.30404 -0.05787 0.14738 1.17437 0.81398 0.75254 0.54493 0.94103 0.89673 0.77883 0.16097 0.07330 0.22706 1.17440 0.81410 0.75191 0.54031 0.90992 0.90323 0.79397 -0.01248 0.16022 0.21686 1.17435 0.81404 0.74875 0.56160 0.93188 0.88678 0.80329 0.20664 0.11820 0.22731 1.17438 0.81400 0.75248 0.55427 0.92275 0.90255 0.78646 0.16127 0.13685 0.22878 1.17440 0.81414 0.75235 0.53540 0.90573 0.91762 0.78479 -0.02735 0.17096 0.23694 1.17441 0.81415 0.75391 0.53051 0.91653 0.90386 0.78580 0.07959 0.05927 0.22821 0.51208 0.28481 0.51733 0.22806 0.51570 0.24966 0.51156 0.31030 0.51335 0.28934 0.51217 0.28582 0.51212 0.28011 0.51352 0.29191 0.51541 0.26625 0.51293 0.29630 0.51827 0.23959 0.51591 0.22188 0.51679 0.26337 0.51602 0.24758 0.51627 0.24840 0.51664 0.25866 0.51641 0.25823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.181516 -0.425455 -0.406111 -0.389464 -0.392253 -0.403179 0.332329 0.142897 -0.385873 0.415382 -0.363735 -0.252441 -0.472831 -0.433788 -0.264976 -0.246240 0.203107 0.254610 0.234638 0.178134 0.197313 0.202017 0.207765 0.194570 0.218342 0.190776 0.242146 0.262206 0.219835 0.236401 0.235331 0.224702 0.225362 0.00000 6.83624872e-01 7.12492154e-02 -8.19794477e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7376 0.1811 -0.2084 1.7594 -84.9678 -90.4524 -97.2335 0.1031 1.8203 4.9815 5.9167 0.4321 -6.3489 0.1031 1.8203 4.9815 -43.8404 6.1508 2.9450 -14.3521 6.0520 -6.3732 3.6614 3.9151 1.4230 -7.1776 -3544.6541 -1039.7209 -607.3141 17.6296 -107.8057 33.5793 -184.2055 -161.4857 -247.3635 -770.6724 -729.8319 -272.0244 -46.7204 -41.7041 19.1927 0 -635.6766453 4.591E-9 3.364E-5 4.398958,0.3212807,-4.7202386,0.0766339,1.3533308,3.7036182 C01 [X(C15H17N1)] 0.6836249 0.0712492 -0.0819794 @ -0.000011587 -0.000022981 -0.000088234 -0.000082757 -0.000025548 0.000145054 -0.000020246 0.000020501 0.000042126 0.000018461 -0.000008245 -0.000036769 0.000010429 -0.000005434 -0.000025628 -0.000006352 -0.000017375 0.000031026 0.000080465 0.000021861 -0.000011879 -0.000101336 0.000049189 0.000009942 0.000025736 -0.000059958 0.000002198 0.000122152 -0.000044889 -0.000004730 0.000027447 -0.000024073 -0.000008665 -0.000049449 0.000023083 0.000033657 -0.000004248 0.000037257 -0.000000243 -0.000035479 -0.000036235 -0.000008894 0.000050037 -0.000002547 0.000020170 -0.000057396 0.000038739 0.000005042 0.000013161 0.000024145 -0.000033899 0.000019491 0.000010863 -0.000001635 -0.000020597 -0.000004517 -0.000040031 0.000008421 0.000022579 -0.000022864 -0.000000006 0.000000895 -0.000010618 0.000002790 0.000010597 0.000003007 0.000002205 -0.000004482 -0.000003619 0.000004867 0.000000596 0.000004462 0.000006113 -0.000000696 -0.000003233 -0.000009171 0.000001128 -0.000016622 0.000020648 0.000004950 0.000013225 -0.000002744 0.000000141 0.000006497 0.000022983 0.000010825 -0.000000975 -0.000018085 -0.000013703 0.000004656 -0.000002216 0.000025733 0.000011796 -0.000020274 -0.000009528 -0.000012369 0.000006539 -0.000022870 -0.000001952 194.16719999999992 AuxInfo=1/0/N:6,16,15,4,5,12,14,13,11,9,2,3,10,8,7,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:33NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232548 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:6,16,15,4,5,12,14,13,11,9,2,3,10,8,7,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:33NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2426.inp" -scrdir="/scratch/" chk=000232548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232548 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000322 0.000075 0.045118 0.013836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.788049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.6834405778 194 452 194 57 57 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:6,16,15,4,5,12,14,13,11,9,2,3,10,8,7,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:33NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492718 0.000000 1.480596 2.464654 0.000000 2.500372 1.541022 2.949627 0.000000 2.482979 2.927354 1.544375 2.537861 0.000000 2.938518 2.535517 2.551368 1.546314 1.545970 0.000000 1.428468 2.490805 2.494076 3.792385 3.790119 4.357765 0.000000 2.486802 3.148095 3.793024 4.374283 4.870695 5.282648 1.454613 0.000000 2.480343 3.567364 2.911538 4.899711 4.427252 5.182520 1.408050 2.464376 0.000000 3.804763 4.466475 4.978717 5.782410 6.197854 6.675759 2.504773 1.449685 2.843032 0.000000 2.922588 3.209667 4.320008 4.057632 5.005232 5.201124 2.530707 1.433926 3.789678 2.477112 0.000000 3.787866 4.769707 4.328397 6.179729 5.834279 6.583555 2.470437 2.850736 1.427024 2.449854 4.279263 0.000000 4.300282 5.127620 5.179528 6.546515 6.588232 7.218464 2.872350 2.494908 2.454304 1.434645 3.788663 1.395163 0.000000 4.970963 5.444875 6.247440 6.645962 7.337571 7.710318 3.811240 2.485787 4.278115 1.435321 2.829383 3.767908 2.500500 0.000000 4.318570 4.470346 5.714827 5.219196 6.346985 6.469679 3.807954 2.467132 4.928738 2.849944 1.397826 5.117794 4.282333 2.445450 0.000000 5.180365 5.450686 6.557169 6.418464 7.408443 7.629946 4.315836 2.861545 5.130087 2.466407 2.452342 4.914389 3.778261 1.396344 1.429941 0.000000 2.141582 1.118105 2.727707 2.179913 3.325379 2.806994 2.926473 3.772617 3.646869 4.912524 4.097349 4.826337 5.342979 5.975634 5.319941 6.146402 0.000000 2.126966 1.101444 3.409705 2.192196 3.933974 3.501988 2.618891 2.750149 3.821900 3.983949 2.582912 4.789219 4.851145 4.751883 3.667393 4.628076 1.784483 0.000000 2.110035 3.409676 1.104476 3.942062 2.184747 3.507656 2.634012 3.903138 2.735701 4.922467 4.569371 4.034508 4.962834 6.219324 5.916508 6.640255 3.727901 4.223801 0.000000 2.157075 2.765538 1.119483 3.378242 2.181673 2.841171 2.946598 4.355390 2.999739 5.407561 5.054622 4.385434 5.403490 6.747157 6.444425 7.185939 2.553135 3.751711 1.794961 0.000000 3.451109 2.175090 3.942922 1.107037 3.504515 2.195827 4.629174 5.091830 5.721194 6.439935 4.681819 6.944261 7.246009 7.202380 5.695871 6.891135 2.488083 2.526815 4.982736 4.183709 0.000000 2.779182 2.172244 3.373775 1.107835 2.832642 2.184467 3.980302 4.299355 5.233535 5.736066 3.678683 6.448676 6.662371 6.450150 4.725715 6.041989 3.092692 2.504360 4.181481 4.071235 1.787706 0.000000 2.756556 3.349052 2.168487 2.828116 1.107193 2.182709 3.972047 4.823397 4.763695 6.170725 4.746862 6.094651 6.699961 7.191555 6.001703 7.131522 4.022292 4.180769 2.471990 3.088438 3.851352 2.673304 0.000000 3.433194 3.922898 2.174846 3.504657 1.107239 2.194983 4.630483 5.817394 5.022847 7.076089 6.056205 6.416859 7.315736 8.278062 7.405887 8.427057 4.129828 4.972712 2.523924 2.474397 4.356578 3.853380 1.786836 0.000000 3.934064 3.501740 3.512479 2.195912 2.192535 1.106229 5.362431 6.193541 6.232800 7.617862 5.940009 7.633016 8.233203 8.579146 7.128520 8.377041 3.827545 4.356084 4.350146 3.852182 2.564035 2.506200 2.503782 2.555302 0.000000 3.371235 2.823257 2.840520 2.179119 2.180923 1.110002 4.692348 5.749351 5.314284 7.062529 5.850635 6.707698 7.458400 8.172979 7.143134 8.211917 2.636310 3.830249 3.851775 2.676136 2.491167 3.094095 3.094401 2.496328 1.780753 0.000000 2.723308 3.793779 2.588526 4.993997 4.120402 4.964445 2.172328 3.463010 1.094379 3.936720 4.691165 2.176489 3.431020 5.371981 5.915668 6.204438 3.674135 4.305725 2.356929 2.373282 5.823259 5.468528 4.633204 4.506327 6.012722 4.944238 0.000000 2.569844 2.705025 3.876899 3.198548 4.259243 4.350508 2.748842 2.180157 4.135582 3.462974 1.094635 4.914320 4.663196 3.922458 2.166222 3.446713 3.751201 2.250466 4.255093 4.707846 3.866820 2.657759 3.919229 5.341683 4.984824 5.112888 4.860146 0.000000 4.658373 5.649977 4.954967 7.049436 6.487729 7.306442 3.450304 3.946541 2.180372 3.447234 5.374378 1.096038 2.164188 4.660213 6.188536 5.892710 5.569515 5.756312 4.561759 4.845763 7.809687 7.392124 6.823427 6.930456 8.365389 7.327406 2.485082 5.990294 0.000000 5.395841 6.183885 6.250050 7.616843 7.672818 8.310619 3.968196 3.484082 3.452500 2.189708 4.662205 2.171598 1.096047 2.727173 4.914187 4.117836 6.357459 5.844630 5.983225 6.431451 8.283065 7.720583 7.773262 8.376510 9.328126 8.528727 4.338120 5.613793 2.507577 0.000000 5.937326 6.440203 7.152768 7.696648 8.320577 8.734899 4.684289 3.473476 4.906652 2.183214 3.926075 4.104193 2.715800 1.096833 3.444547 2.167864 6.884105 5.753671 7.055133 7.584044 8.237648 7.536729 8.200339 9.223759 9.630345 9.150427 5.978671 5.018740 4.812892 2.481357 0.000000 4.964771 4.950929 6.328706 5.419892 6.735683 6.730743 4.693176 3.458535 5.905200 3.945012 2.164989 6.186479 5.376291 3.433577 1.095753 2.190413 5.873075 4.129245 6.589714 7.119753 5.794810 4.766364 6.286446 7.812267 7.247411 7.485094 6.844806 2.497222 7.263722 5.989848 4.345030 0.000000 6.248803 6.445536 7.633243 7.339492 8.432309 8.605612 5.411446 3.957168 6.199764 3.460226 3.440553 5.889418 4.664174 2.166727 2.192068 1.095721 7.144120 5.565206 7.713329 8.273745 7.741475 6.901926 8.106885 9.462798 9.304405 9.209989 7.280894 4.347027 6.817519 4.818787 2.503239 2.518393 0.000000 C15H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:6,16,15,4,5,12,14,13,11,9,2,3,10,8,7,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:33NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9862374 0.3642870 0.2826876 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= 8515 NPrTT= 43165 LenC2= 7908 LenP2D= 26538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.422696614611 -635.508003710181 -0.085307095570 -635.657150193619 -0.149146483438 -635.657435231419 -0.000285037800 -635.675610011401 -0.018174779982 -635.676630429821 -0.001020418419 -635.676672917616 -0.000042487796 -635.676685527427 -0.000012609811 -635.676631146877 0.000054380550 -635.676630918466 0.000000228412 -635.676631586620 -0.000000668154 -635.676631705044 -0.000000118424 -635.676631722594 -0.000000017550 -635.676631723107 -0.000000000513 -635.676631723284 -0.000000000177 -635.676631723316 -0.000000000032 -635.676631723306 0.000000000010 -635.676631723 17 6.322606337903e+02 -3.568760804186e+03 1.254140098094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 5.16D+02 1.53D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 1.44D+02 2.57D+00. 99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 5.68D-01 7.20D-02. 99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.41D-04 9.59D-04. 56 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 3.44D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.64D-12 8.42D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 8.33D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.40D-15 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.311 -7.375 194.957 2.228 6.490 93.856 407.766 -16.887 418.866 8.914 26.146 153.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2056.500S 2017-12-20T03:12:49.000+01:00 -14.00224 -9.93436 -9.92217 -9.92160 -9.90859 -9.90769 -9.89998 -9.89915 -9.89892 -9.89860 -9.89675 -9.89403 -9.89378 -9.89366 -9.89358 -9.89245 -0.85558 -0.78151 -0.73843 -0.72033 -0.68645 -0.68073 -0.66282 -0.64073 -0.58540 -0.56774 -0.55188 -0.54112 -0.52429 -0.49323 -0.46589 -0.45196 -0.43997 -0.42501 -0.40960 -0.40248 -0.39242 -0.38163 -0.37163 -0.36987 -0.36465 -0.35636 -0.34802 -0.34488 -0.33224 -0.32389 -0.30538 -0.29455 -0.28984 -0.28729 -0.28271 -0.27843 -0.27390 -0.24920 -0.21412 -0.20028 -0.15951 -0.06016 -0.03408 0.00162 0.05426 0.08478 0.09016 0.09493 0.09943 0.10934 0.11727 0.12143 0.12679 0.13301 0.13862 0.14472 0.14674 0.15070 0.16275 0.16780 0.16976 0.17528 0.18041 0.18919 0.19602 0.19975 0.20582 0.21528 0.21976 0.22534 0.22980 0.23629 0.24525 0.25314 0.26148 0.26756 0.27527 0.28113 0.28979 0.29743 0.30735 0.31454 0.32033 0.33327 0.33892 0.34450 0.35786 0.36173 0.36316 0.36993 0.37228 0.38211 0.38590 0.39451 0.40141 0.40258 0.40532 0.41037 0.41078 0.42580 0.42824 0.42911 0.43934 0.45068 0.45633 0.46807 0.48092 0.49092 0.49945 0.51118 0.52243 0.54542 0.56109 0.57809 0.58712 0.60291 0.60892 0.62977 0.63986 0.64942 0.67521 0.68577 0.72594 0.74784 0.77265 0.78467 0.81769 0.83253 0.83910 0.88222 0.90625 0.92588 0.93492 0.96008 0.96993 0.97178 0.99492 1.00120 1.01196 1.02904 1.04337 1.05955 1.07341 1.10934 1.11275 1.12995 1.14892 1.16261 1.16923 1.19233 1.19699 1.20010 1.24228 1.25305 1.26965 1.32720 1.35526 1.38581 1.44263 1.48358 1.50009 1.60462 22.29142 22.48429 22.50545 22.57966 22.58141 22.58585 22.61347 22.63083 22.66470 22.67267 22.68285 22.70562 22.73513 22.77706 22.80205 31.59830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.181716 -0.425449 -0.406093 -0.389323 -0.392129 -0.403466 0.332562 0.142838 -0.385884 0.415531 -0.363801 -0.252545 -0.472849 -0.433853 -0.264921 -0.246225 0.203089 0.254606 0.234635 0.178146 0.197312 0.202006 0.207726 0.194565 0.218394 0.190845 0.242147 0.262205 0.219867 0.236403 0.235349 0.224671 0.225355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C C C C C C C C C C -0.181716 0.032246 0.006688 0.009994 0.010162 0.005773 0.332562 0.142838 -0.143737 0.415531 -0.101595 -0.032678 -0.236446 -0.198504 -0.040249 -0.020870 0.00000 -6.72309470e-01 -9.86723323e-03 1.65177375e-01 2.25310554e+02 -7.37547658e+00 1.94956615e+02 2.22804837e+00 6.48983695e+00 9.38556569e+01 -9.6150 -7.4236 -0.0005 -0.0004 -0.0001 10.9656 61.5183 69.5139 84.8854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.3904 69.4115 84.8834 166.8355 184.0309 212.4963 255.0200 271.0690 296.6574 315.0814 388.6879 437.5384 439.1488 454.4313 474.4145 476.1624 521.0259 532.4315 582.0846 612.4050 654.2041 685.2865 742.8682 777.0155 784.8194 793.5092 806.8751 810.6921 843.4718 857.5509 868.3094 893.7266 909.0208 917.8410 956.9495 963.0536 973.7990 989.4307 1003.8896 1026.3929 1042.5869 1063.5727 1084.3648 1095.1281 1123.2248 1136.8126 1149.3120 1150.2357 1169.7186 1188.6532 1216.1938 1235.4311 1236.0850 1259.4626 1267.2996 1271.0565 1332.2342 1335.0184 1341.6876 1348.9027 1352.9433 1369.8771 1372.7631 1406.9739 1416.1230 1439.0900 1451.4247 1454.9802 1459.6185 1469.0118 1473.7304 1483.4903 1515.7385 1583.1236 1592.1494 1627.8239 2860.8073 2879.0562 2968.6661 2983.7648 2985.9497 3035.0680 3043.3353 3046.4417 3054.5488 3075.1058 3118.8369 3121.6207 3130.4821 3141.2541 3148.2570 3158.5892 3162.5284 3.4202 3.3111 4.0136 3.9597 3.4190 2.6473 2.4435 4.1840 2.8237 3.0963 1.9006 3.1528 3.0259 3.8362 2.9490 2.7912 4.4219 4.1567 3.2622 3.5363 3.2530 4.1191 1.3449 2.3546 2.9802 4.3110 1.6547 1.6426 2.5954 1.5127 1.4922 1.5862 3.2839 2.5744 1.3358 1.3195 1.3714 1.3282 2.8589 2.4222 2.1247 2.1009 1.4846 2.0685 3.0101 2.0079 1.4359 1.2242 1.0835 1.2566 2.0345 1.6143 1.8336 1.3379 1.4745 1.1915 1.2833 1.8098 1.4238 1.4836 1.4315 2.8874 1.4015 2.5457 7.0597 2.3073 1.1331 2.2101 1.0964 1.1317 1.0871 1.1051 3.9147 6.2111 5.9043 6.6285 1.0703 1.0722 1.0628 1.0611 1.0612 1.0963 1.0966 1.0960 1.1029 1.0892 1.0856 1.0853 1.0888 1.0927 1.0942 1.0975 1.0996 0.0076 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