Gaussian 09 GINC-KIMIK2034 CBGUSER 000181418 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5918.inp" -scrdir="/scratch/" chk=000181418.chk nprocshared=4 mem=7GB #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 000181418 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 5 7 10 4 6 7 18 5 19 20 21 22 8 9 11 12 13 23 24 25 26 14 15 16 27 14 28 29 17 30 17 31 32 1.2146 1.484 1.3934 1.4693 1.5501 1.5081 1.5384 1.1208 1.5449 1.1025 1.1055 1.11 1.1094 1.4421 1.3767 1.4201 1.432 1.4238 1.0913 1.1026 1.1092 1.1025 1.4314 1.4321 1.3725 1.0895 1.3705 1.0895 1.0885 1.3717 1.0891 1.4246 1.0887 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 6 6 7 3 3 3 5 5 19 2 2 2 4 4 21 3 3 8 1 1 2 6 6 11 6 6 13 2 2 2 24 24 25 8 8 14 8 8 16 9 9 14 11 11 13 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 6 7 18 7 18 18 5 19 20 19 20 20 4 21 22 21 22 22 8 9 9 2 3 3 11 12 12 13 23 23 24 25 26 25 26 26 14 15 15 16 27 27 14 28 28 13 29 29 17 30 30 17 31 31 16 32 32 114.3459 121.0041 124.6205 111.4249 105.6182 110.363 113.6401 109.3267 106.3 107.0846 110.7466 110.954 111.1098 110.8305 106.1718 104.6824 110.3752 110.6412 111.7618 111.8508 107.562 119.122 121.0884 119.7777 123.8038 127.9322 108.2485 118.8615 122.7927 118.3457 120.9585 121.1017 117.933 111.0061 109.4054 111.2435 108.0872 108.9668 108.0321 119.7673 119.565 120.6678 121.017 118.9102 120.0717 120.4662 118.4866 121.047 120.1672 118.7683 121.064 120.5936 118.5323 120.874 120.4049 120.8567 118.7382 120.0728 121.0527 118.8742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 5 5 10 10 5 5 5 7 7 7 6 6 6 7 7 7 18 18 18 4 4 7 7 18 18 4 4 6 6 18 18 3 3 3 19 19 19 20 20 20 3 3 9 9 3 3 8 8 6 6 12 12 6 6 11 11 6 6 23 23 8 8 15 15 8 8 14 14 8 8 27 27 9 9 28 28 11 11 30 30 12 12 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 21 22 4 21 22 1 3 1 3 24 25 26 24 25 26 5 19 20 5 19 20 5 19 20 8 9 8 9 8 9 1 2 1 2 1 2 2 21 22 2 21 22 2 21 22 11 12 11 12 13 23 13 23 14 15 14 15 16 27 16 27 14 28 14 28 13 29 13 29 17 30 17 30 17 31 17 31 11 29 11 29 16 32 16 32 15 32 15 32 0.9147 -119.4935 121.5684 -177.1974 62.3943 -56.5437 -178.7098 -0.0419 -0.6761 177.9917 -61.9083 178.8918 59.6129 120.1819 0.9819 -118.297 -122.4672 116.2454 -1.3988 1.3789 -119.9084 122.4474 115.8737 -5.4136 -123.0578 -81.4738 97.2699 159.3521 -21.9042 40.7848 -140.4715 177.7461 -0.8504 -59.8154 121.5881 60.4762 -118.1203 -1.3852 118.0957 -121.2326 119.6725 -120.8465 -0.1748 -122.5318 -3.0509 117.6208 178.4937 -1.5838 -0.2668 179.6557 -178.8111 2.1595 -0.0755 -179.105 0.3278 -179.7374 -179.5981 0.3367 179.7665 -0.6292 -0.3107 179.2936 0.367 -179.4697 179.4264 -0.4103 -0.0455 179.705 -179.9795 -0.2291 -0.1148 -179.9906 179.8194 -0.0565 0.0567 179.8716 -179.543 0.2718 -0.3018 179.9536 179.5306 -0.214 -0.1447 -179.9584 179.7282 -0.0855 0.1757 179.9934 -179.6431 0.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8057 LenP2D= 27008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00411 0.00692 0.00770 0.00980 0.01465 0.01627 0.01659 0.01711 0.01876 0.01937 0.01970 0.01985 0.02060 0.02085 0.02104 0.02137 0.02170 0.02254 0.02287 0.02298 0.03261 0.03941 0.04813 0.04908 0.05468 0.05850 0.06188 0.06876 0.07199 0.07583 0.07658 0.08214 0.10404 0.13462 0.14710 0.15926 0.15956 0.15999 0.15999 0.16001 0.16003 0.16013 0.16058 0.16272 0.19180 0.21969 0.21999 0.22267 0.22986 0.23217 0.24234 0.24598 0.24793 0.25166 0.26267 0.26828 0.27575 0.28719 0.31363 0.31551 0.32160 0.32607 0.32661 0.32741 0.33136 0.33376 0.33401 0.33452 0.34607 0.34748 0.34881 0.34932 0.34946 0.34970 0.34982 0.36002 0.36981 0.38254 0.38725 0.39242 0.40087 0.41146 0.42565 0.44214 0.47397 0.48546 0.49152 0.49701 0.57480 RFO step: Lambda=-7.08552304D-07. 1 2 3 0.00179163 0.00000217 0.00000000 0.00000254 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.38885 2.78573 2.62766 2.75981 2.95614 2.89794 2.92424 2.08847 2.93453 2.08835 2.08102 2.09720 2.08965 2.73791 2.64626 2.74305 2.71592 2.70123 2.06890 2.09334 2.08427 2.09089 2.70987 2.71098 2.64037 2.06896 2.63340 2.07005 2.07212 2.63758 2.07257 2.70218 2.07061 2.07012 1.98541 2.14815 2.14535 1.97440 1.79832 1.93798 1.97059 1.90183 1.87727 1.82200 1.91632 1.96825 1.91077 1.95321 1.89227 1.79717 1.93319 1.93310 1.95210 1.96243 1.88582 2.08323 2.12198 2.07783 2.18210 2.21804 1.88296 2.08075 2.14392 2.05850 2.12192 2.08821 2.07280 1.94342 1.87974 1.93905 1.90168 1.89412 1.90525 2.08686 2.08493 2.11139 2.11781 2.08781 2.07752 2.10018 2.08231 2.10068 2.09871 2.07678 2.10767 2.11286 2.06914 2.10118 2.10214 2.09401 2.08703 2.09011 2.10228 2.09078 0.32202 -1.76744 2.42358 -2.91625 1.27747 -0.81470 3.10125 -0.02668 0.05616 -3.07177 -1.03701 -3.12094 1.07650 1.99913 -0.08480 -2.17053 -1.67356 2.56278 0.45060 0.45974 -1.58710 2.58391 2.46492 0.41808 -1.69410 -1.27600 1.84676 2.97328 -0.18714 0.88861 -2.27181 2.87722 -0.27840 -1.27010 1.85747 0.82869 -2.32692 -0.47344 1.60290 -2.55474 1.57723 -2.62961 -0.50408 -2.60750 -0.53116 1.59438 3.10785 -0.03996 -0.01539 3.11999 -3.10679 0.05957 0.01602 -3.10080 0.00408 3.14061 -3.13160 0.00493 -3.13695 -0.00508 -0.00150 3.13037 -0.00493 -3.13912 3.11211 -0.02209 0.00706 3.14072 -3.12940 0.00426 -0.00296 -3.14108 3.13350 -0.00461 -0.00401 3.13441 -3.13593 0.00249 -0.00686 -3.14038 3.12726 -0.00626 -0.00255 -3.13957 3.13550 -0.00152 0.00608 -3.14006 -3.13236 0.00469 0.00047 0.00007 -0.00005 0.00001 0.00017 0.00008 -0.00005 -0.00005 0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 -0.00002 0.00008 -0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00009 0.00007 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00007 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00010 -0.00010 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00038 0.00005 -0.00019 0.00002 0.00023 0.00011 -0.00018 -0.00006 -0.00006 0.00005 -0.00007 0.00003 -0.00008 -0.00001 0.00002 0.00015 -0.00005 -0.00014 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00011 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00015 -0.00001 -0.00002 -0.00002 0.00007 -0.00007 -0.00007 -0.00033 0.00005 0.00004 0.00013 0.00016 -0.00030 0.00004 -0.00001 -0.00007 0.00003 0.00028 -0.00032 0.00005 0.00007 0.00007 -0.00005 0.00015 -0.00010 0.00006 0.00004 0.00019 -0.00018 -0.00004 0.00000 0.00009 -0.00009 -0.00007 -0.00009 0.00015 0.00007 -0.00014 0.00000 0.00007 -0.00008 0.00009 -0.00009 -0.00002 0.00011 0.00008 0.00008 -0.00017 0.00006 0.00003 -0.00009 0.00005 0.00005 -0.00010 0.00006 0.00006 -0.00012 -0.00002 -0.00008 0.00011 -0.00001 -0.00011 0.00012 0.00078 0.00084 0.00058 0.00051 0.00058 0.00031 -0.00026 0.00037 -0.00001 0.00063 0.00012 0.00009 0.00007 -0.00016 -0.00019 -0.00022 0.00193 0.00216 0.00177 0.00175 0.00198 0.00159 0.00178 0.00201 0.00162 0.00208 0.00219 0.00249 0.00261 0.00218 0.00230 -0.00068 -0.00132 -0.00094 -0.00158 -0.00065 -0.00129 -0.00153 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-0.00056 -0.00058 -0.00012 -0.00014 -0.00074 -0.00076 -0.00132 -0.00309 -0.00172 -0.00350 -0.00131 -0.00309 -0.00189 -0.00170 -0.00150 -0.00215 -0.00196 -0.00177 -0.00144 -0.00125 -0.00106 0.00005 -0.00045 0.00007 -0.00043 0.00030 0.00033 0.00028 0.00030 -0.00039 -0.00051 0.00009 -0.00003 0.00056 0.00060 0.00006 0.00010 -0.00032 -0.00035 -0.00035 -0.00038 0.00035 0.00032 0.00047 0.00044 -0.00006 0.00027 -0.00018 0.00014 0.00000 -0.00009 -0.00005 -0.00014 0.00000 0.00003 0.00003 0.00006 0.00012 0.00009 -0.00022 -0.00024 -0.00009 -0.00006 0.00001 0.00003 2.38991 2.78610 2.62730 2.75985 2.95684 2.89828 2.92406 2.08829 2.93462 2.08832 2.08096 2.09704 2.08964 2.73766 2.64636 2.74344 2.71577 2.70097 2.06893 2.09331 2.08432 2.09096 2.70969 2.71077 2.64044 2.06898 2.63353 2.07005 2.07213 2.63764 2.07258 2.70199 2.07060 2.07011 1.98531 2.14804 2.14573 1.97412 1.79796 1.93800 1.97090 1.90182 1.87761 1.82119 1.91641 1.96814 1.91091 1.95360 1.89257 1.79706 1.93329 1.93287 1.95237 1.96237 1.88585 2.08320 2.12197 2.07786 2.18249 2.21770 1.88288 2.08080 2.14396 2.05841 2.12187 2.08803 2.07302 1.94345 1.87971 1.93910 1.90189 1.89390 1.90522 2.08669 2.08485 2.11163 2.11790 2.08793 2.07732 2.10025 2.08245 2.10046 2.09876 2.07697 2.10742 2.11296 2.06925 2.10097 2.10213 2.09378 2.08727 2.09010 2.10204 2.09104 0.32209 -1.76767 2.42339 -2.91429 1.27914 -0.81299 3.10152 -0.02467 0.05457 -3.07162 -1.03662 -3.12080 1.07668 2.00157 -0.08262 -2.16832 -1.67058 2.56600 0.45346 0.46272 -1.58389 2.58676 2.46811 0.42150 -1.69104 -1.27657 1.84617 2.97316 -0.18729 0.88787 -2.27258 2.87590 -0.28149 -1.27182 1.85397 0.82738 -2.33001 -0.47532 1.60121 -2.55625 1.57508 -2.63158 -0.50584 -2.60894 -0.53241 1.59332 3.10790 -0.04041 -0.01531 3.11956 -3.10649 0.05989 0.01630 -3.10050 0.00369 3.14011 -3.13151 0.00491 -3.13639 -0.00448 -0.00144 3.13047 -0.00525 -3.13947 3.11175 -0.02247 0.00741 3.14104 -3.12893 0.00470 -0.00302 -3.14081 3.13332 -0.00447 -0.00401 3.13432 -3.13598 0.00235 -0.00686 -3.14035 3.12729 -0.00620 -0.00243 -3.13948 3.13528 -0.00176 0.00599 -3.14012 -3.13235 0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000045 0.007285 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.119057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 5 7 10 4 6 7 18 5 19 20 21 22 8 9 11 12 13 23 24 25 26 14 15 16 27 14 28 29 17 30 17 31 32 1.2641 1.4741 1.3905 1.4604 1.5643 1.5335 1.5474 1.1052 1.5529 1.1051 1.1012 1.1098 1.1058 1.4488 1.4003 1.4516 1.4372 1.4294 1.0948 1.1077 1.1029 1.1064 1.434 1.4346 1.3972 1.0948 1.3935 1.0954 1.0965 1.3957 1.0968 1.4299 1.0957 1.0955 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 5 7 4 4 4 6 6 7 3 3 3 5 5 19 2 2 2 4 4 21 3 3 8 1 1 2 6 6 11 6 6 13 2 2 2 24 24 25 8 8 14 8 8 16 9 9 14 11 11 13 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 6 7 18 7 18 18 5 19 20 19 20 20 4 21 22 21 22 22 8 9 9 2 3 3 11 12 12 13 23 23 24 25 26 25 26 26 14 15 15 16 27 27 14 28 28 13 29 29 17 30 30 17 31 31 16 32 32 113.7559 123.0799 122.9195 113.125 103.0364 111.0379 112.9065 108.967 107.5596 104.3929 109.7972 112.7726 109.4791 111.9109 108.4192 102.9703 110.7635 110.7587 111.8469 112.4391 108.0494 119.3603 121.5804 119.0506 125.025 127.0842 107.8855 119.2183 122.8377 117.9431 121.5769 119.6453 118.7629 111.3495 107.7011 111.0996 108.9584 108.5251 109.163 119.568 119.4577 120.9736 121.3416 119.6227 119.0333 120.3314 119.3073 120.3599 120.2474 118.9905 120.7605 121.0578 118.553 120.3889 120.4439 119.9777 119.5781 119.7547 120.4518 119.793 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 7 7 7 10 10 10 5 5 10 10 5 5 5 7 7 7 6 6 6 7 7 7 18 18 18 4 4 7 7 18 18 4 4 6 6 18 18 3 3 3 19 19 19 20 20 20 3 3 9 9 3 3 8 8 6 6 12 12 6 6 11 11 6 6 23 23 8 8 15 15 8 8 14 14 8 8 27 27 9 9 28 28 11 11 30 30 12 12 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 21 22 4 21 22 1 3 1 3 24 25 26 24 25 26 5 19 20 5 19 20 5 19 20 8 9 8 9 8 9 1 2 1 2 1 2 2 21 22 2 21 22 2 21 22 11 12 11 12 13 23 13 23 14 15 14 15 16 27 16 27 14 28 14 28 13 29 13 29 17 30 17 30 17 31 17 31 11 29 11 29 16 32 16 32 15 32 15 18.4503 -101.2669 138.8607 -167.0891 73.1937 -46.6787 177.6887 -1.5286 3.218 -175.9993 -59.4166 -178.8169 61.6791 114.5419 -4.8584 -124.3624 -95.888 146.8365 25.8177 26.3414 -90.9341 148.0471 141.2297 23.9542 -97.0646 -73.1096 105.8114 170.3565 -10.7225 50.9138 -130.1652 164.8523 -15.9511 -72.7715 106.4251 47.4806 -133.3228 -27.1259 91.8396 -146.376 90.3688 -150.6657 -28.8814 -149.3985 -30.433 91.3513 178.0668 -2.2894 -0.8818 178.7621 -178.0062 3.4129 0.9181 -177.6628 0.2338 179.9439 -179.4275 0.2826 -179.7338 -0.2911 -0.0857 179.3571 -0.2825 -179.8586 178.3106 -1.2655 0.4042 179.9499 -179.3014 0.2443 -0.1697 -179.9703 179.5362 -0.2644 -0.2298 179.5886 -179.6758 0.1426 -0.3928 -179.9304 179.1788 -0.3588 -0.1461 -179.884 179.6509 -0.087 0.3483 -179.912 -179.4708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302198 0.000000 2.477780 2.377165 0.000000 3.647972 2.398181 1.550114 0.000000 3.572481 1.484011 2.489324 1.544920 0.000000 3.137904 3.496969 1.508064 2.526842 3.592303 0.000000 1.214612 1.393421 1.538427 2.460421 2.418435 2.549833 0.000000 4.400545 4.799944 2.543753 3.291974 4.656202 1.442091 3.858340 0.000000 3.207421 3.735735 2.512719 3.414681 4.073094 1.376726 2.887035 2.438650 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13241 0.85926 0.96911 0.83545 1.28863 1.05868 1.07242 0.42612 0.30882 0.26102 1.15923 0.83109 0.82561 0.66785 0.96084 1.09182 1.01802 0.09512 0.30926 0.18322 1.17423 0.81396 0.71715 0.66932 0.88371 0.89249 0.88537 0.08796 0.14377 0.08737 1.17426 0.81418 0.72383 0.63364 0.86478 0.92024 0.88638 0.09662 0.21081 0.14526 1.17434 0.81428 0.73313 0.62629 0.89063 0.88131 0.85510 0.10452 0.16818 0.12400 1.17435 0.81378 0.75582 0.37949 0.89843 0.92315 0.78016 -0.20516 -0.12428 0.21083 1.17450 0.81385 0.78884 0.24109 0.88120 0.79900 0.82864 0.13174 0.13919 0.10074 1.17430 0.81371 0.75133 0.46985 0.92060 0.91613 0.79054 -0.10402 -0.07038 0.19054 1.17434 0.81396 0.75052 0.56846 0.94204 0.92059 0.77326 0.18556 0.05280 0.22190 1.17423 0.81443 0.73236 0.69332 0.78567 0.94027 0.96789 0.08941 0.20284 0.21759 1.17432 0.81378 0.75617 0.42915 0.92366 0.92029 0.77853 -0.22734 -0.15412 0.17967 1.17433 0.81396 0.75298 0.52624 0.94539 0.91538 0.77585 0.09256 0.11622 0.24368 1.17437 0.81408 0.75332 0.52150 0.92725 0.93494 0.76484 -0.03020 0.15642 0.24013 1.17434 0.81398 0.75239 0.55027 0.94576 0.91239 0.77485 0.19098 0.11139 0.24018 1.17436 0.81397 0.75382 0.53991 0.92325 0.93577 0.76929 0.11771 0.16236 0.24387 1.17437 0.81407 0.75283 0.53074 0.92451 0.93260 0.76790 -0.01389 0.16217 0.23722 1.17437 0.81412 0.75393 0.52287 0.93524 0.92192 0.76845 0.13523 -0.00934 0.22746 0.50763 0.24415 0.51637 0.24892 0.51244 0.23562 0.51474 0.26071 0.51490 0.26008 0.51796 0.23279 0.51246 0.26015 0.50170 0.23012 0.51240 0.26049 0.52199 0.24321 0.51926 0.25181 0.51955 0.23883 0.51940 0.23899 0.51961 0.25013 0.51942 0.24873 0.7193 2.1455 -3.3768 4.0649 -82.9238 -90.8683 -108.9257 4.5767 -8.1059 5.3596 11.3155 3.3709 -14.6864 4.5767 -8.1059 5.3596 -9.1084 -13.8333 -14.4745 -19.3159 5.4912 -26.9186 -11.5583 4.0092 -3.8499 -0.3218 -3836.9680 -1046.9198 -430.0376 17.4235 -69.1115 10.9409 28.1865 -85.2706 0.7866 -859.2771 -871.5830 -274.9946 30.6113 -24.6883 25.4965 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 0 210.1665999999999 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355668 0.000000 2.520251 2.376912 0.000000 3.660022 2.368995 1.564321 0.000000 3.609240 1.474143 2.462967 1.552884 0.000000 3.258341 3.378703 1.533524 2.585168 3.346996 0.000000 1.264125 1.390497 1.547441 2.435928 2.399595 2.567797 0.000000 4.578226 4.688052 2.574795 3.283019 4.371972 1.448841 3.908473 0.000000 3.302952 3.573909 2.561617 3.567859 3.799473 1.400342 2.888881 2.455701 0.000000 2.916637 1.460429 3.787631 3.776336 2.579935 4.675897 2.504709 6.050273 4.568385 0.000000 5.610772 5.807180 3.903823 4.588718 5.493085 2.501869 5.064141 1.451558 2.837770 7.070073 0.000000 5.242106 5.252074 2.983290 3.361023 4.767591 2.534359 4.504309 1.437204 3.790775 6.697250 2.475425 0.000000 4.618271 4.939160 3.883774 4.784350 5.037433 2.469934 4.313959 2.852871 1.429430 5.840554 2.451847 4.288865 0.000000 5.608069 5.889523 4.399605 5.194433 5.753185 2.866467 5.207499 2.493528 2.448895 6.957772 1.434003 3.789259 1.393533 0.000000 6.922053 7.098241 5.067188 5.596757 6.649584 3.810840 6.359321 2.492635 4.272276 8.413353 1.434590 2.830609 3.766273 2.496371 0.000000 6.600702 6.628850 4.380289 4.633869 6.046634 3.809397 5.899834 2.471190 4.926302 8.076493 2.845542 1.397226 5.122863 4.279510 2.444141 0.000000 7.345539 7.450247 5.263238 5.622855 6.888227 4.317784 6.711193 2.869321 5.126266 8.853489 2.464177 2.453902 4.915897 3.774772 1.395748 1.429932 0.000000 2.770745 3.178225 1.105170 2.215797 3.354771 2.162128 2.155897 2.792632 3.319674 4.518450 4.186292 2.799133 4.542753 4.883867 5.179296 4.129129 5.165622 0.000000 4.050786 2.870721 2.199860 1.105108 2.185687 3.461410 2.939122 4.005789 4.552457 4.161161 5.393643 3.727617 5.797073 6.142002 6.272300 4.911329 6.082731 2.374594 0.000000 4.580041 3.301455 2.234594 1.101229 2.213693 2.676698 3.372725 2.946822 3.705030 4.672287 4.118509 2.920669 4.681164 4.847561 4.967562 4.025915 4.937851 2.837591 1.789698 0.000000 4.167168 2.136513 3.000311 2.219397 1.109792 3.394846 3.017694 4.364506 3.564209 2.990076 5.251694 4.969342 4.599507 5.333516 6.421034 6.171818 6.817165 4.032028 3.076860 2.437066 0.000000 4.386273 2.133401 3.392233 2.223764 1.105794 4.405427 3.249242 5.336197 4.904366 2.814773 6.488146 5.551548 6.124864 6.809383 7.569292 6.769789 7.696120 4.125418 2.399413 2.798261 1.793009 0.000000 2.705331 3.034310 2.768615 3.754416 3.600717 2.162460 2.469886 3.451956 1.094817 3.762611 3.932003 4.689046 2.178984 3.427968 5.366457 5.911061 6.199828 3.598356 4.704072 4.132468 3.398810 4.666788 0.000000 3.640388 2.130230 4.362205 4.278719 2.900560 4.967648 3.207569 6.333190 4.614022 1.107746 7.187346 7.127765 5.721166 6.901868 8.551670 8.472976 9.117246 5.241033 4.838721 5.003222 2.895767 3.155668 3.753367 0.000000 2.446702 2.080593 4.057085 4.414168 3.462210 4.902433 2.555844 6.326407 4.685851 1.102948 7.316977 7.027115 5.944392 7.131071 8.692959 8.422323 9.177693 4.641848 4.765399 5.373005 3.903894 3.812442 3.770951 1.799297 0.000000 3.707383 2.126145 4.426477 4.135650 2.911163 5.502319 3.259348 6.807571 5.559589 1.106449 7.917271 7.287421 6.860409 7.916441 9.209040 8.650566 9.534014 5.049027 4.274587 5.052069 3.471639 2.714878 4.821689 1.797267 1.800529 0.000000 4.906553 4.826606 2.614152 2.824548 4.350236 2.776758 4.120802 2.195402 4.164729 6.278690 3.472595 1.094849 4.949508 4.681693 3.925243 2.153083 3.440246 2.206216 2.907416 2.586801 4.778039 5.009546 4.886235 6.841715 6.622383 6.741667 0.000000 5.055835 5.426664 4.746276 5.634889 5.653416 3.449490 4.901263 3.948061 2.185442 6.101325 3.449064 5.384195 1.095425 2.164482 4.657434 6.193625 5.893236 5.454075 6.673071 5.591193 5.117315 6.718835 2.492538 5.830602 6.129715 7.168022 6.027649 0.000000 6.617129 6.924453 5.496062 6.251854 6.769366 3.962980 6.271174 3.482439 3.449228 7.933267 2.186986 4.660146 2.169636 1.096519 2.717292 4.907251 4.108565 5.960639 7.204550 5.837701 6.266577 7.812028 4.338436 7.797010 8.092511 8.912450 5.628124 2.508018 0.000000 7.748947 7.965498 6.036234 6.584712 7.536306 4.681924 7.244366 3.479051 4.898364 9.221572 2.182888 3.927335 4.097744 2.709916 1.096757 3.444096 2.167891 6.200841 7.313385 5.934908 7.203294 8.474076 5.971362 9.272501 9.481822 10.064667 5.021988 4.804570 2.468000 0.000000 7.253361 7.232104 5.008855 5.103054 6.592032 4.695560 6.537137 3.462069 5.905110 8.691818 3.941223 2.163974 6.194497 5.375173 3.432172 1.095722 2.189085 4.608328 5.159724 4.507723 6.824328 7.191915 6.842084 9.165045 9.059363 9.164021 2.476082 7.272463 5.984509 4.344781 0.000000 8.418551 8.521380 6.328677 6.622621 7.909854 5.413239 7.791930 3.964713 6.195839 9.932144 3.459035 3.440829 5.890669 4.661539 2.167481 2.191201 1.095461 6.178900 7.018136 5.888230 7.827655 8.674740 7.276253 10.192403 10.267666 10.592205 4.335116 6.817708 4.810087 2.505757 2.515096 0.000000 1.0025469 0.2977204 0.2581406 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= 196 196 196 197 197 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8074 LenP2D= 27041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.356750239342 -709.346610317610 0.010139921732 -709.544865843840 -0.198255526230 -709.505530191900 0.039335651940 -709.624062487192 -0.118532295292 -709.640304385482 -0.016241898291 -709.641372408938 -0.001068023456 -709.641454396808 -0.000081987870 -709.641457391128 -0.000002994319 -709.641633724241 -0.000176333114 -709.641633789465 -0.000000065223 -709.641634006815 -0.000000217351 -709.641634206321 -0.000000199506 -709.641634220114 -0.000000013793 -709.641634221080 -0.000000000966 -709.641634221271 -0.000000000190 -709.641634221282 -0.000000000011 -709.641634221273 0.000000000009 -709.641634221 18 7.066372455528e+02 -3.933776648699e+03 1.376106925329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82996469e-01 8.44105539e-01 -1.32853881e+00 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 8 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 0.004068883 -0.041349666 0.058514396 0.003178344 0.007885236 -0.011287219 0.000130278 0.007862629 0.007088881 -0.005883529 0.008294963 -0.006426310 0.008831590 -0.005024412 0.002167788 -0.003156679 0.011346344 0.008664722 0.003097465 0.036048764 -0.049820705 0.011193160 0.006170777 0.002546036 0.002235993 -0.015355928 -0.003557750 -0.006098873 -0.003183436 0.005974047 -0.013872217 -0.011011644 -0.004181443 0.016569992 -0.004260535 0.000345401 0.014816887 -0.008539850 -0.001638280 -0.014930785 0.005886616 -0.000001925 0.004019087 -0.015044223 -0.002843811 -0.014313965 0.007670830 0.000570530 -0.006459266 0.015283622 0.002717895 0.003255025 -0.006546305 -0.005604677 0.001333662 0.001108536 -0.000069559 0.001225314 -0.000491222 0.002217155 0.000655331 0.000554365 0.001037833 0.000719700 -0.001355012 0.000321266 0.002580767 0.000847048 0.001265548 0.000763062 -0.000629852 -0.002859503 -0.003698614 0.002643153 -0.002475999 0.001361455 0.002820319 -0.000747071 0.001430520 0.003529370 0.000231451 -0.000350827 -0.004245933 -0.000967071 -0.004138561 -0.003290653 -0.001040217 -0.003777205 -0.003202821 -0.001043243 0.000010774 0.004742993 0.001198326 -0.004796767 0.000835929 -0.000296492 0.058514396 0.011406428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.650935023699 -709.651062464459 -0.000127440760 -709.651060059994 0.000002404465 -709.651063110310 -0.000003050316 -709.651148743420 -0.000085633111 -709.651148734258 0.000000009162 -709.651148830732 -0.000000096474 -709.651149081873 -0.000000251142 -709.651149121878 -0.000000040004 -709.651149123043 -0.000000001165 -709.651149123095 -0.000000000052 -709.651149123131 -0.000000000037 -709.651149123134 -0.000000000002 -709.651149123 13 7.060276833277e+02 -3.926740767816e+03 1.372889779823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726644 -14.031442 -9.990639 -9.943753 -9.927663 -9.920495 -9.919330 -9.918280 -9.917310 -9.912811 -9.909343 -9.908418 -9.907816 -9.907551 -9.905842 -9.905064 -9.902758 -0.941465 -0.864623 -0.797017 -0.752797 -0.735840 -0.700459 -0.671809 -0.664331 -0.642889 -0.630568 -0.569691 -0.557615 -0.553421 -0.524736 -0.487415 -0.466330 -0.459028 -0.447712 -0.443388 -0.436385 -0.406487 -0.398239 -0.388816 -0.385406 -0.374856 -0.370735 -0.361350 -0.355803 -0.352656 -0.340260 -0.334856 -0.331664 -0.326129 -0.322446 -0.307380 -0.295616 -0.289548 -0.280341 -0.250587 -0.222783 -0.204417 -0.197231 -0.192960 -0.071952 -0.042490 -0.018454 -0.009252 0.045783 0.066585 0.076965 0.085466 0.101645 0.105196 0.111954 0.119902 0.123274 0.125712 0.130299 0.134475 0.139077 0.146466 0.150977 0.158724 0.168369 0.172556 0.179287 0.183956 0.200225 0.205693 0.212307 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22.769490 22.800297 31.491119 41.595516 29.117333 22.046084 15.955704 15.958705 15.957490 15.955951 15.954536 15.953269 15.953514 15.957019 15.955318 15.955237 15.954754 15.954195 15.954973 15.954515 15.953970 2.389293 2.088435 1.474488 1.495110 1.484786 1.572586 1.637655 1.623503 1.641632 1.555211 1.504446 1.441388 1.467487 1.370296 1.507201 1.051893 1.447656 1.277025 1.209544 1.169851 1.354944 1.162857 1.228758 1.436983 1.229801 1.410575 1.376856 1.048247 1.369633 1.187543 1.259017 2.089691 1.344602 1.297087 1.444419 1.518530 1.036600 1.496714 1.152293 1.176112 1.921110 2.083699 1.485716 1.382892 1.430631 2.105115 1.478196 1.561829 1.191206 1.295692 1.229425 1.223843 1.341037 1.162031 1.186698 1.186370 1.479839 1.119173 1.516671 1.301795 1.263625 1.251904 1.479890 1.311544 1.236418 1.348211 1.285994 1.366694 1.209726 1.387183 1.117086 1.202796 1.455569 1.267823 1.290476 1.434012 1.121067 1.368576 1.429829 1.366539 1.620554 1.523973 1.941441 1.485390 2.097891 2.013682 1.606604 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.211918 -0.142063 -0.355318 -0.469996 -0.371773 0.393427 0.101216 0.147376 -0.403432 -0.618022 0.405891 -0.356583 -0.256658 -0.466529 -0.434305 -0.282529 -0.244235 0.248224 0.234713 0.251945 0.224551 0.225024 0.249244 0.227386 0.268183 0.227104 0.234793 0.228939 0.241619 0.241612 0.230264 0.231851 0.00000 -9.92049 -9.91933 -9.91828 -9.91731 -9.91281 -9.90934 -9.90842 -9.90782 -9.90755 -9.90584 -9.90506 -9.90276 -0.94147 -0.86462 -0.79702 -0.75280 -0.73584 -0.70046 -0.67181 -0.66433 -0.64289 -0.63057 -0.56969 -0.55762 -0.55342 -0.52474 -0.48741 -0.46633 -0.45903 -0.44771 -0.44339 -0.43638 -0.40649 -0.39824 -0.38882 -0.38541 -0.37486 -0.37074 -0.36135 -0.35580 -0.35266 -0.34026 -0.33486 -0.33166 -0.32613 -0.32245 -0.30738 -0.29562 -0.28955 -0.28034 -0.25059 -0.22278 -0.20442 -0.19723 -0.19296 -0.07195 -0.04249 -0.01845 -0.00925 0.04578 0.06658 0.07697 0.08547 0.10165 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72664 -14.03144 -9.99064 -9.94375 -9.92766 -9.92049 -9.91933 -9.91828 -9.91731 -9.91281 -9.90934 -9.90842 -9.90782 -9.90755 -9.90584 -9.90506 -9.90276 -0.94147 -0.86462 -0.79702 -0.75280 -0.73584 -0.70046 -0.67181 -0.66433 -0.64289 -0.63057 -0.56969 -0.55762 -0.55342 -0.52474 -0.48741 -0.46633 -0.45903 -0.44771 -0.44339 -0.43638 -0.40649 -0.39824 -0.38882 -0.38541 -0.37486 -0.37074 -0.36135 -0.35580 -0.35266 -0.34026 -0.33486 -0.33166 -0.32613 -0.32245 -0.30738 -0.29562 -0.28955 -0.28034 -0.25059 -0.22278 -0.20442 -0.19723 -0.19296 -0.07195 -0.04249 -0.01845 -0.00925 0.04578 0.06658 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85918 0.97180 0.86080 1.26322 1.05096 1.06589 0.42896 0.33992 0.28258 1.15921 0.83109 0.82603 0.66090 0.98447 1.10328 0.99049 0.10410 0.32774 0.12684 1.17426 0.81397 0.71823 0.66431 0.87119 0.87756 0.89877 0.08077 0.11615 0.11924 1.17429 0.81418 0.72409 0.64755 0.88883 0.89473 0.87671 0.15129 0.15922 0.13866 1.17433 0.81427 0.73333 0.63330 0.88798 0.88733 0.85470 0.13221 0.17019 0.09680 1.17439 0.81381 0.75366 0.41786 0.88718 0.91317 0.77708 -0.16945 -0.10756 0.19746 1.17456 0.81386 0.78678 0.27519 0.86825 0.78398 0.82415 0.14330 0.14948 0.07654 1.17434 0.81374 0.74935 0.49983 0.90857 0.90865 0.78898 -0.11162 -0.06909 0.18172 1.17437 0.81398 0.75100 0.58236 0.93633 0.91204 0.76976 0.17584 0.04296 0.22434 1.17422 0.81440 0.73285 0.69459 0.79727 0.92421 0.97636 0.09578 0.19164 0.21492 1.17436 0.81381 0.75548 0.44392 0.91293 0.91332 0.77876 -0.20996 -0.15931 0.16570 1.17436 0.81398 0.75169 0.54989 0.93200 0.91093 0.77594 0.08653 0.11882 0.24997 1.17440 0.81411 0.75276 0.53360 0.91387 0.92984 0.76602 -0.01368 0.15304 0.23662 1.17438 0.81400 0.75182 0.56794 0.93205 0.90843 0.77431 0.19105 0.10533 0.24189 1.17439 0.81399 0.75288 0.55833 0.91416 0.92657 0.77015 0.10923 0.16632 0.24657 1.17441 0.81409 0.75271 0.54189 0.91256 0.92648 0.76664 -0.00229 0.15629 0.23176 1.17441 0.81414 0.75386 0.53371 0.92836 0.91075 0.76795 0.13821 -0.00333 0.22523 0.51213 0.22857 0.51450 0.25417 0.51300 0.23577 0.51356 0.25628 0.51500 0.25333 0.51600 0.23180 0.51033 0.26612 0.50328 0.22485 0.51087 0.26202 0.51949 0.23693 0.51615 0.25696 0.51582 0.24554 0.51592 0.24615 0.51631 0.25691 0.51603 0.25510 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 O 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 -0.255816 -0.114154 -0.334431 -0.469549 -0.384436 0.342390 0.103924 0.155518 -0.382977 -0.616249 0.411001 -0.364102 -0.260572 -0.461199 -0.432590 -0.274554 -0.243307 0.259301 0.231331 0.251222 0.230159 0.231676 0.252199 0.223544 0.271879 0.227108 0.243579 0.226894 0.238638 0.237922 0.226781 0.228870 0.00000 7.00451472e-02 7.47534253e-01 -1.51495342e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1780 1.9000 -3.8506 4.2976 -85.9038 -90.2830 -110.3750 3.7735 -9.6872 5.3952 9.6168 5.2376 -14.8544 3.7735 -9.6872 5.3952 -29.9093 -19.2892 -20.5701 -20.7532 3.6559 -45.0867 -20.9202 3.1996 -4.6584 -0.7247 -3790.1708 -1072.0199 -478.4036 30.4620 -147.7644 28.9469 23.1931 -156.0113 -1.0195 -842.3238 -874.8275 -280.6544 25.7352 -37.7611 39.4267 0 -709.6511491 4.827E-9 9.807E-5 7.1498553,3.8940313,-11.0438866,2.8054977,-7.2021982,4.0111738 C01 [X(C15H15N1O1)] 0.0700451 0.7475343 -1.5149534 @ 0.000002368 -0.000282201 0.000380478 -0.000097450 -0.000111850 0.000111202 0.000052039 -0.000222831 0.000129613 0.000036025 0.000293346 -0.000084226 -0.000068539 -0.000107994 -0.000114927 -0.000107010 -0.000065433 0.000004863 0.000069018 0.000469229 -0.000354958 0.000113510 0.000070574 0.000021880 -0.000052554 -0.000042749 -0.000044786 0.000015174 0.000006311 -0.000052297 -0.000139923 -0.000094649 -0.000046988 0.000002137 -0.000057249 -0.000001082 0.000075487 0.000048441 0.000018672 -0.000011305 0.000051232 0.000014096 0.000077606 -0.000004280 0.000009048 -0.000058538 -0.000034170 -0.000018287 0.000030294 0.000032798 0.000026356 0.000005628 -0.000020914 -0.000042126 -0.000009279 -0.000005077 -0.000008536 -0.000021239 -0.000007801 0.000035315 0.000033609 0.000042192 0.000014473 0.000002773 0.000010697 0.000006299 0.000021150 0.000019839 0.000021783 0.000013607 0.000044884 -0.000015843 -0.000005342 0.000015552 0.000018786 0.000013945 0.000024698 -0.000002186 -0.000006222 0.000014223 -0.000017402 -0.000008760 -0.000006782 -0.000015052 0.000024974 -0.000025042 -0.000010165 -0.000011357 -0.000002801 0.000008500 0.000018054 -0.000010612 0.000014019 -0.000009879 -0.000041581 -0.000006521 210.1665999999999 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000181418 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28039.inp" -scrdir="/scratch/" chk=000181418-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 000181418 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 16 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 15.9949146 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 0 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 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| 0.000532 0.000107 0.018684 0.008064 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.233581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.1722122099 200 468 200 60 60 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 32 32 32 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 0 210.1665999999999 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355667 0.000000 2.520251 2.376912 0.000000 3.660022 2.368994 1.564321 0.000000 3.609240 1.474143 2.462968 1.552884 0.000000 3.258341 3.378703 1.533524 2.585168 3.346996 0.000000 1.264124 1.390497 1.547441 2.435927 2.399595 2.567796 0.000000 4.578226 4.688052 2.574795 3.283020 4.371972 1.448842 3.908473 0.000000 3.302952 3.573908 2.561617 3.567859 3.799473 1.400343 2.888881 2.455702 0.000000 2.916637 1.460429 3.787631 3.776335 2.579935 4.675897 2.504709 6.050273 4.568385 0.000000 5.610772 5.807180 3.903823 4.588719 5.493085 2.501869 5.064141 1.451558 2.837770 7.070073 0.000000 5.242106 5.252074 2.983290 3.361023 4.767591 2.534359 4.504309 1.437204 3.790776 6.697249 2.475425 0.000000 4.618270 4.939159 3.883774 4.784350 5.037433 2.469934 4.313959 2.852871 1.429430 5.840553 2.451847 4.288865 0.000000 5.608069 5.889522 4.399604 5.194432 5.753185 2.866467 5.207499 2.493528 2.448895 6.957771 1.434003 3.789259 1.393533 0.000000 6.922053 7.098240 5.067187 5.596757 6.649584 3.810840 6.359320 2.492634 4.272276 8.413353 1.434590 2.830609 3.766273 2.496371 0.000000 6.600703 6.628850 4.380290 4.633870 6.046634 3.809397 5.899834 2.471190 4.926303 8.076493 2.845542 1.397226 5.122863 4.279510 2.444140 0.000000 7.345538 7.450246 5.263237 5.622855 6.888226 4.317783 6.711192 2.869320 5.126265 8.853488 2.464177 2.453901 4.915897 3.774772 1.395748 1.429931 0.000000 2.770746 3.178225 1.105170 2.215798 3.354771 2.162128 2.155898 2.792632 3.319675 4.518450 4.186292 2.799133 4.542753 4.883867 5.179295 4.129129 5.165621 0.000000 4.050786 2.870721 2.199861 1.105109 2.185687 3.461410 2.939122 4.005789 4.552457 4.161161 5.393644 3.727617 5.797073 6.142002 6.272300 4.911329 6.082731 2.374594 0.000000 4.580040 3.301454 2.234594 1.101229 2.213692 2.676698 3.372724 2.946822 3.705030 4.672286 4.118510 2.920669 4.681163 4.847561 4.967562 4.025915 4.937851 2.837591 1.789699 0.000000 4.167167 2.136513 3.000311 2.219396 1.109792 3.394847 3.017694 4.364506 3.564209 2.990076 5.251694 4.969342 4.599507 5.333515 6.421034 6.171818 6.817164 4.032028 3.076860 2.437065 0.000000 4.386273 2.133402 3.392233 2.223763 1.105794 4.405427 3.249242 5.336197 4.904366 2.814772 6.488147 5.551547 6.124865 6.809383 7.569292 6.769789 7.696119 4.125418 2.399413 2.798260 1.793009 0.000000 2.705331 3.034309 2.768615 3.754415 3.600717 2.162460 2.469886 3.451956 1.094816 3.762611 3.932002 4.689045 2.178984 3.427968 5.366457 5.911061 6.199827 3.598356 4.704072 4.132467 3.398810 4.666788 0.000000 3.640388 2.130230 4.362205 4.278718 2.900560 4.967648 3.207570 6.333190 4.614022 1.107746 7.187346 7.127765 5.721166 6.901868 8.551670 8.472976 9.117246 5.241034 4.838721 5.003221 2.895767 3.155668 3.753367 0.000000 2.446702 2.080592 4.057085 4.414167 3.462209 4.902433 2.555845 6.326407 4.685851 1.102948 7.316977 7.027115 5.944392 7.131071 8.692959 8.422324 9.177693 4.641848 4.765399 5.373004 3.903893 3.812441 3.770952 1.799297 0.000000 3.707384 2.126146 4.426478 4.135650 2.911163 5.502320 3.259349 6.807572 5.559589 1.106450 7.917271 7.287422 6.860410 7.916442 9.209040 8.650566 9.534014 5.049028 4.274587 5.052069 3.471639 2.714878 4.821690 1.797267 1.800529 0.000000 4.906553 4.826606 2.614152 2.824549 4.350235 2.776758 4.120802 2.195402 4.164729 6.278689 3.472595 1.094849 4.949508 4.681693 3.925243 2.153084 3.440246 2.206216 2.907416 2.586801 4.778039 5.009546 4.886234 6.841715 6.622383 6.741668 0.000000 5.055834 5.426663 4.746275 5.634888 5.653416 3.449490 4.901263 3.948060 2.185442 6.101325 3.449063 5.384195 1.095424 2.164481 4.657433 6.193625 5.893234 5.454075 6.673071 5.591192 5.117315 6.718835 2.492538 5.830602 6.129715 7.168022 6.027649 0.000000 6.617129 6.924452 5.496061 6.251853 6.769366 3.962979 6.271173 3.482439 3.449228 7.933267 2.186985 4.660146 2.169636 1.096519 2.717292 4.907251 4.108565 5.960639 7.204550 5.837701 6.266576 7.812028 4.338436 7.797010 8.092511 8.912450 5.628124 2.508018 0.000000 7.748947 7.965498 6.036235 6.584712 7.536307 4.681925 7.244366 3.479052 4.898365 9.221572 2.182889 3.927335 4.097744 2.709917 1.096758 3.444096 2.167890 6.200841 7.313386 5.934908 7.203294 8.474077 5.971363 9.272501 9.481823 10.064668 5.021988 4.804570 2.468001 0.000000 7.253362 7.232104 5.008856 5.103055 6.592032 4.695561 6.537137 3.462069 5.905111 8.691818 3.941223 2.163974 6.194498 5.375173 3.432172 1.095722 2.189086 4.608328 5.159724 4.507723 6.824328 7.191915 6.842084 9.165046 9.059363 9.164021 2.476082 7.272463 5.984509 4.344782 0.000000 8.418550 8.521380 6.328677 6.622621 7.909853 5.413238 7.791930 3.964713 6.195840 9.932144 3.459035 3.440829 5.890669 4.661539 2.167481 2.191200 1.095462 6.178899 7.018136 5.888230 7.827654 8.674740 7.276252 10.192403 10.267666 10.592205 4.335115 6.817707 4.810087 2.505757 2.515096 0.000000 C15H15NO 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 0 210.1665999999999 AuxInfo=1/0/N:10,17,16,13,15,14,12,9,4,5,11,8,6,3,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,17.1/rA:32O1NCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s1s2s3;s6;s6;s2;s8;s8;s9;s11s13;s11;s12;s15s16;s3;s4;s4;s5;s5;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0025470 0.2977205 0.2581406 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= 8778 NPrTT= 44953 LenC2= 8074 LenP2D= 27041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.376727945656 -709.326533866455 0.050194079201 -709.545888137761 -0.219354271306 -709.532618765085 0.013269372676 -709.619942629436 -0.087323864350 -709.649729111209 -0.029786481773 -709.651009941369 -0.001280830160 -709.651083967043 -0.000074025674 -709.651085530184 -0.000001563141 -709.651187340571 -0.000101810387 -709.651186896300 0.000000444271 -709.651187693002 -0.000000796702 -709.651187832977 -0.000000139975 -709.651187870412 -0.000000037435 -709.651187871572 -0.000000001161 -709.651187871760 -0.000000000188 -709.651187871795 -0.000000000035 -709.651187871790 0.000000000006 -709.651187872 18 7.060275090014e+02 -3.926740679260e+03 1.372889770177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 4.48D+02 9.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.08D+02 2.81D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 5.15D-01 6.54D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 1.57D-04 1.22D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 2.25D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 2.70D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.43D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.932 -16.330 176.480 0.135 -7.451 104.870 396.481 -47.117 380.410 -8.385 -20.989 199.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.500S 2017-09-19T13:24:07.000+02:00 -18.72664 -14.03145 -9.99064 -9.94376 -9.92766 -9.92050 -9.91934 -9.91827 -9.91731 -9.91282 -9.90934 -9.90842 -9.90781 -9.90755 -9.90584 -9.90506 -9.90276 -0.94147 -0.86463 -0.79702 -0.75280 -0.73584 -0.70046 -0.67181 -0.66433 -0.64289 -0.63057 -0.56969 -0.55762 -0.55342 -0.52474 -0.48742 -0.46633 -0.45903 -0.44771 -0.44339 -0.43639 -0.40649 -0.39824 -0.38882 -0.38541 -0.37485 -0.37073 -0.36135 -0.35580 -0.35266 -0.34026 -0.33486 -0.33166 -0.32613 -0.32245 -0.30738 -0.29562 -0.28955 -0.28034 -0.25058 -0.22278 -0.20442 -0.19723 -0.19296 -0.07195 -0.04249 -0.01845 -0.00925 0.04578 0.06659 0.07696 0.08547 0.10165 0.10520 0.11196 0.11990 0.12327 0.12571 0.13030 0.13448 0.13908 0.14646 0.15098 0.15873 0.16837 0.17257 0.17929 0.18396 0.20022 0.20570 0.21231 0.21474 0.21991 0.22754 0.23148 0.23742 0.24702 0.24986 0.26604 0.27266 0.27956 0.28962 0.29751 0.30211 0.30691 0.31607 0.32682 0.33828 0.34249 0.34819 0.35350 0.35938 0.36364 0.36739 0.37228 0.37787 0.38606 0.39012 0.39496 0.40140 0.40765 0.41844 0.42413 0.43168 0.43375 0.44127 0.45287 0.45693 0.46722 0.48279 0.48496 0.49661 0.50600 0.53172 0.54085 0.55353 0.56413 0.57977 0.58788 0.59787 0.61161 0.62272 0.64196 0.65232 0.67222 0.69165 0.71872 0.72491 0.74504 0.77922 0.79363 0.82789 0.84878 0.85838 0.88452 0.88627 0.91186 0.93186 0.94421 0.95888 0.96972 0.98237 0.98961 0.99867 1.00575 1.02301 1.03387 1.06131 1.06478 1.08620 1.10850 1.12517 1.14086 1.16742 1.18187 1.19203 1.22387 1.22612 1.26231 1.32234 1.33369 1.36591 1.41769 1.46289 1.48634 1.49226 1.76021 22.28702 22.47495 22.49373 22.53922 22.56571 22.57297 22.57942 22.62766 22.63789 22.66988 22.68593 22.70491 22.74469 22.76949 22.80030 31.49111 41.59552 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 O 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 -0.255850 -0.114354 -0.334468 -0.469572 -0.384427 0.342432 0.104131 0.155634 -0.383052 -0.616180 0.410974 -0.364201 -0.260543 -0.461218 -0.432588 -0.274557 -0.243298 0.259284 0.231350 0.251233 0.230179 0.231687 0.252238 0.223534 0.271855 0.227102 0.243585 0.226881 0.238643 0.237928 0.226766 0.228869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.255850 -0.114354 -0.075184 0.013011 0.077440 0.342432 0.104131 0.155634 -0.130814 0.106311 0.410974 -0.120616 -0.033661 -0.222575 -0.194660 -0.047791 -0.014428 0.00000 2.91817299e-02 -7.12102055e-01 -1.53324786e+00 2.22931831e+02 -1.63295268e+01 1.76479940e+02 1.35053518e-01 -7.45065722e+00 1.04870147e+02 -8.1870 -0.0002 0.0000 0.0004 7.1132 9.6366 37.2177 50.5150 86.2895 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 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 36.9352 50.4657 86.2827 129.5034 153.0271 164.1144 175.0589 187.3778 200.3421 234.0979 289.7452 303.5032 406.1950 423.5818 463.2994 469.9015 484.8880 512.2920 548.5658 559.1377 624.3508 640.4089 667.3586 675.7699 717.4647 744.3084 780.7342 788.7711 805.1935 821.7169 825.0995 877.2427 890.0114 915.1173 933.1417 960.0595 970.2889 983.2269 991.9340 1014.7772 1029.8806 1045.6457 1062.3180 1087.9186 1109.1706 1117.8314 1149.0869 1175.2444 1176.2677 1181.2636 1200.3558 1232.1785 1237.2909 1255.7723 1262.3721 1268.2198 1281.5411 1296.6055 1318.8101 1376.8656 1395.5934 1404.4590 1418.0165 1424.0579 1440.6161 1457.3665 1468.8452 1478.2245 1483.0762 1504.6663 1516.3531 1590.0114 1600.7325 1631.7766 1640.0980 2959.8525 2965.5149 3010.5097 3026.4386 3035.6087 3039.9629 3095.3310 3095.7752 3120.4928 3122.9085 3130.6216 3141.0507 3147.3131 3159.5934 3162.9240 4.6149 3.9168 3.6402 3.4613 1.1864 2.8681 4.0390 4.0507 3.8116 3.0508 2.9132 3.4957 4.2927 3.3361 4.7435 3.2677 4.3996 6.5388 5.4329 3.4324 3.5841 5.6656 3.9940 5.4211 2.9171 1.3115 3.5038 2.6684 2.0728 2.3631 2.7727 1.7222 2.3518 1.4720 2.2965 1.4020 2.6165 1.3613 1.3498 3.1874 2.2914 2.8295 1.9034 2.1317 1.8669 1.2846 1.4437 1.1367 1.2354 1.2327 1.3648 1.8437 1.4994 1.5467 1.8483 2.9597 1.8812 1.6484 1.4143 2.1444 2.2167 2.7206 5.2959 1.2715 2.4193 2.3633 1.1119 1.0468 1.0929 1.1383 3.8028 7.4483 5.1088 6.5812 8.8416 1.0539 1.0452 1.0705 1.0872 1.0891 1.1009 1.0988 1.1018 1.0862 1.0863 1.0880 1.0919 1.0942 1.0986 1.1002 0.0037 0.0059 0.0160 0.0342 0.0164 0.0455 0.0729 0.0838 0.0901 0.0985 0.1441 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