Gaussian 09 GINC-KIMIK2021 CBGUSER 000035825 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 1 1 AuxInfo=1/0/N:15,10,11,12,13,14,9,7,6,5,8,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.4/rA:33OON4CC3C3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s1s4;s1s5;s5s6;s3;s3;s3;s6;s8s13;s7;s4;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32377.inp" -scrdir="/scratch/" chk=000035825.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 000035825 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 16 16 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 7 8 4 33 6 10 11 12 5 7 16 8 9 9 13 15 17 14 18 19 20 21 22 23 24 25 26 27 14 28 29 30 31 32 1.4557 1.372 1.4192 0.9722 1.4469 1.5551 1.5551 1.561 1.4837 1.5429 1.0945 1.3872 1.3833 1.3972 1.4052 1.5206 1.0993 1.3811 1.0829 1.0943 1.0933 1.0943 1.0943 1.0933 1.0943 1.0945 1.0952 1.0945 1.396 1.0866 1.0842 1.0939 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 6 6 6 10 10 11 2 2 2 5 5 7 4 4 8 3 3 9 1 1 1 4 4 15 1 1 5 5 5 6 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 6 6 14 8 8 13 7 7 7 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 33 10 11 12 11 12 12 5 7 16 7 16 16 8 9 9 9 13 13 4 15 17 15 17 17 5 14 14 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 30 31 32 31 32 32 103.8424 107.5266 111.6836 111.6977 115.0572 107.8104 105.0272 105.0009 111.0537 112.3013 109.6508 98.8351 112.9149 111.7692 109.4686 129.6325 120.8373 119.7197 119.6252 120.6535 108.3132 108.5398 106.1117 114.8763 109.483 109.15 113.412 124.5696 122.0059 118.1626 117.6001 124.2354 108.3949 109.0004 107.9693 109.6354 110.6865 111.0835 107.9616 108.9662 108.4074 111.0632 110.7008 109.67 108.6304 108.2227 108.6291 109.3519 112.5735 109.3352 120.613 121.4626 117.9243 117.7224 121.4546 120.8225 111.3338 111.4184 110.058 109.192 108.4617 106.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 33 33 33 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 2 2 7 7 16 16 2 2 2 5 5 5 16 16 16 4 4 9 9 4 4 8 8 3 3 13 13 3 3 9 9 1 1 1 4 4 4 17 17 17 1 1 5 5 6 6 28 28 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 7 7 7 8 8 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 15 17 5 14 5 7 16 9 13 9 13 9 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 9 8 9 8 9 1 15 17 1 15 17 1 15 17 1 14 1 14 6 18 6 18 5 18 5 18 14 28 14 28 30 31 32 30 31 32 30 31 32 13 29 13 29 8 29 8 29 23.8351 149.1701 -93.6351 -13.9188 167.3459 -175.9833 74.3975 -50.4994 -119.535 60.0091 119.6362 -60.8196 0.0625 179.6067 177.3151 -63.407 57.3664 -59.617 59.6609 -179.5657 51.9591 171.237 -67.9896 -57.6084 63.1161 -177.5768 179.3324 -59.9432 59.3639 67.7385 -171.5371 -52.23 61.2679 179.8975 -61.4934 -175.5146 -56.8849 61.7241 -61.9483 56.6814 175.2904 -102.6403 74.4725 15.4808 -167.4064 133.722 -49.1652 93.2743 -28.2357 -151.4381 -23.9002 -145.4102 91.3875 -143.0026 95.4875 -27.7149 -1.811 176.9609 -179.2215 -0.4495 -177.0465 2.4768 -0.2171 179.3061 -179.947 0.5641 0.5137 -178.9752 -179.7044 0.1631 -0.1646 179.7029 -179.1945 -57.0333 60.5061 -57.808 64.3533 -178.1074 65.5721 -172.2666 -54.7273 179.4212 -0.8272 0.7898 -179.4586 -0.4804 179.7664 179.6475 -0.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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= 8001 NPrTT= 40272 LenC2= 7380 LenP2D= 24696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00236 0.00243 0.00500 0.00515 0.01248 0.01430 0.01603 0.01710 0.01779 0.02069 0.02122 0.02215 0.02233 0.02249 0.02271 0.03622 0.04305 0.05058 0.05135 0.05579 0.05638 0.05749 0.05769 0.05776 0.05789 0.05857 0.05886 0.05937 0.06140 0.06740 0.07550 0.08691 0.12459 0.14532 0.15337 0.15519 0.15832 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16058 0.16078 0.16132 0.16317 0.16492 0.16700 0.20202 0.21331 0.22748 0.24241 0.24759 0.25877 0.27137 0.27227 0.27596 0.29677 0.30707 0.33627 0.33773 0.34151 0.34221 0.34229 0.34291 0.34320 0.34321 0.34325 0.34345 0.34358 0.34383 0.34451 0.34569 0.34804 0.34997 0.35297 0.35515 0.35748 0.37823 0.41385 0.42628 0.43732 0.46077 0.47245 0.48045 0.48171 0.50512 0.53123 RFO step: Lambda=-5.04310588D-07. 1 2 0.00132942 0.00000097 0.00000086 0.00000054 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 A61 A62 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 2.89116 2.60754 2.77810 1.87417 2.89210 2.90429 2.90278 2.88753 2.86494 2.97163 2.09486 2.67342 2.64762 2.67244 2.68345 2.87508 2.09018 2.66744 2.06333 2.08142 2.07507 2.07823 2.07822 2.07514 2.08129 2.07736 2.07973 2.07740 2.66084 2.07005 2.06429 2.08965 2.08251 2.08282 1.86493 1.91674 1.91415 1.91760 1.96400 1.91297 1.87642 1.87765 1.85611 2.01190 1.91877 1.78479 1.98172 1.90886 1.90288 2.26382 2.11062 2.11314 2.05435 2.11557 1.84404 1.88839 1.81850 2.03626 1.90902 1.95153 1.98549 2.17585 2.12156 2.05727 2.07458 2.15102 1.90169 1.90947 1.89223 1.91860 1.93065 1.91088 1.89291 1.91010 1.90204 1.91109 1.92955 1.91786 1.91148 1.88581 1.91189 1.91305 1.92918 1.91190 2.10815 2.12039 2.05463 2.05302 2.11457 2.11555 1.93034 1.93735 1.91926 1.90253 1.87603 1.89698 0.24350 2.43646 -1.76771 -0.11891 3.04812 -3.07085 1.24827 -0.91862 -2.07065 1.05411 2.10876 -1.04966 0.01709 -3.14133 3.12724 -1.05798 1.02495 -1.04937 1.04860 3.13153 0.98663 3.08461 -1.11565 -1.03074 1.05322 -3.13231 -3.13522 -1.05127 1.04639 1.11274 -3.08649 -0.98883 1.05513 3.13804 -1.06338 -3.11854 -1.03563 1.04614 -1.05953 1.02339 3.10515 -1.91005 1.11393 0.20649 -3.05271 2.26082 -0.99838 1.73858 -0.36008 -2.59642 -0.26689 -2.36555 1.68129 -2.37253 1.81200 -0.42434 -0.06289 3.05416 -3.09905 0.01799 -3.03334 0.08222 -0.02143 3.09413 3.13577 0.02143 0.01160 -3.10274 -3.12251 0.01368 0.00223 3.13842 3.02707 -1.14200 0.95776 -1.18125 0.93287 3.03263 1.03429 -3.13478 -1.03502 3.11060 -0.02064 -0.00367 -3.13491 -0.00621 3.12502 3.14059 -0.01137 -0.00001 0.00009 -0.00004 0.00013 -0.00009 0.00003 0.00002 0.00002 0.00016 0.00015 0.00003 0.00011 -0.00010 0.00009 0.00006 -0.00001 0.00000 0.00007 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00006 -0.00002 -0.00002 0.00004 0.00003 -0.00002 0.00001 -0.00005 -0.00001 0.00005 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00007 -0.00002 0.00007 0.00000 -0.00002 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00006 -0.00002 0.00006 -0.00004 -0.00002 -0.00005 0.00003 0.00002 -0.00003 -0.00006 0.00003 0.00002 -0.00001 0.00005 -0.00001 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00005 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00006 0.00004 0.00005 0.00011 -0.00003 -0.00004 -0.00010 0.00009 0.00000 0.00001 0.00008 -0.00003 0.00005 0.00002 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00015 -0.00003 0.00009 -0.00005 0.00015 -0.00001 -0.00009 0.00010 -0.00002 0.00008 -0.00004 -0.00004 -0.00001 0.00005 0.00003 -0.00003 -0.00020 0.00017 0.00000 -0.00002 0.00003 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00009 -0.00006 0.00010 -0.00001 0.00000 0.00007 0.00049 0.00048 0.00071 -0.00021 -0.00023 -0.00010 0.00008 0.00004 -0.00025 -0.00015 -0.00025 -0.00015 -0.00025 -0.00015 0.00012 0.00015 0.00010 0.00009 0.00012 0.00007 0.00009 0.00012 0.00007 0.00012 0.00006 0.00010 0.00013 0.00007 0.00011 0.00015 0.00009 0.00012 -0.00092 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0.00168 0.00172 0.00192 0.00155 0.00226 0.00245 0.00208 -0.00036 -0.00056 -0.00040 -0.00004 -0.00024 -0.00008 -0.00063 -0.00084 -0.00068 -0.00145 -0.00119 -0.00095 -0.00181 -0.00155 -0.00131 -0.00141 -0.00115 -0.00091 -0.00115 -0.00119 -0.00088 -0.00091 -0.00145 -0.00148 0.00141 0.00137 0.00119 0.00131 0.00128 0.00110 0.00156 0.00152 0.00134 0.00005 0.00018 0.00007 0.00020 -0.00017 -0.00039 -0.00021 -0.00042 -0.00037 -0.00015 0.00005 0.00027 0.00051 0.00036 0.00011 -0.00005 -0.00009 -0.00058 0.00004 -0.00018 -0.00066 -0.00005 -0.00036 -0.00084 -0.00022 0.00010 0.00000 -0.00004 -0.00015 -0.00011 0.00000 0.00004 0.00014 2.89115 2.60769 2.77792 1.87437 2.89164 2.90443 2.90295 2.88771 2.86534 2.97221 2.09495 2.67357 2.64744 2.67261 2.68360 2.87513 2.09014 2.66759 2.06342 2.08140 2.07509 2.07825 2.07823 2.07512 2.08126 2.07738 2.07966 2.07742 2.66071 2.07017 2.06428 2.08979 2.08243 2.08279 1.86519 1.91701 1.91384 1.91761 1.96364 1.91304 1.87677 1.87790 1.85607 2.01213 1.91905 1.78485 1.98167 1.90837 1.90290 2.26382 2.11059 2.11342 2.05433 2.11531 1.84408 1.88863 1.81836 2.03578 1.90884 1.95207 1.98553 2.17576 2.12160 2.05741 2.07466 2.15080 1.90167 1.90941 1.89218 1.91880 1.93082 1.91062 1.89286 1.91021 1.90192 1.91090 1.92967 1.91799 1.91157 1.88605 1.91196 1.91311 1.92870 1.91194 2.10842 2.12018 2.05457 2.05286 2.11467 2.11562 1.93008 1.93706 1.91943 1.90244 1.87596 1.89752 0.24218 2.43472 -1.76880 -0.11810 3.04879 -3.07060 1.24835 -0.91828 -2.07072 1.05363 2.10879 -1.05004 0.01704 3.14139 3.12909 -1.05592 1.02663 -1.04765 1.05052 3.13308 0.98889 3.08706 -1.11357 -1.03110 1.05265 -3.13271 -3.13526 -1.05151 1.04631 1.11210 -3.08733 -0.98951 1.05368 3.13686 -1.06433 -3.12035 -1.03717 1.04483 -1.06094 1.02224 3.10424 -1.91120 1.11275 0.20561 -3.05362 2.25938 -0.99986 1.73999 -0.35871 -2.59523 -0.26558 -2.36427 1.68239 -2.37097 1.81352 -0.42300 -0.06284 3.05433 -3.09897 0.01820 -3.03352 0.08183 -0.02164 3.09371 3.13540 0.02128 0.01165 -3.10247 -3.12200 0.01404 0.00233 3.13838 3.02697 -1.14257 0.95780 -1.18143 0.93221 3.03258 1.03393 -3.13561 -1.03524 3.11070 -0.02064 -0.00371 -3.13506 -0.00632 3.12502 3.14062 -0.01123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000036 0.005826 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.071620e-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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 7 8 4 33 6 10 11 12 5 7 16 8 9 9 13 15 17 14 18 19 20 21 22 23 24 25 26 27 14 28 29 30 31 32 1.5299 1.3799 1.4701 0.9918 1.5304 1.5369 1.5361 1.528 1.5161 1.5725 1.1086 1.4147 1.4011 1.4142 1.42 1.5214 1.1061 1.4116 1.0919 1.1014 1.0981 1.0998 1.0997 1.0981 1.1014 1.0993 1.1005 1.0993 1.4081 1.0954 1.0924 1.1058 1.102 1.1022 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 7 4 6 6 6 10 10 11 2 2 2 5 5 7 4 4 8 3 3 9 1 1 1 4 4 15 1 1 5 5 5 6 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 6 6 14 8 8 13 7 7 7 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 33 10 11 12 11 12 12 5 7 16 7 16 16 8 9 9 9 13 13 4 15 17 15 17 17 5 14 14 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 30 31 32 31 32 32 106.8526 109.8211 109.6725 109.8702 112.5291 109.6053 107.5107 107.5814 106.3471 115.2733 109.9376 102.2609 113.544 109.3697 109.0269 129.7076 120.9294 121.0739 117.7057 121.2132 105.6558 108.1968 104.1924 116.6692 109.3786 111.8145 113.7601 124.6673 121.5563 117.8726 118.8648 123.2446 108.9587 109.4047 108.4169 109.928 110.6179 109.4851 108.4559 109.4404 108.9786 109.4976 110.5553 109.8855 109.5197 108.049 109.5431 109.6097 110.5338 109.5438 120.7883 121.4896 117.7214 117.6296 121.1557 121.212 110.6001 111.0018 109.9652 109.0067 107.4883 108.6887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-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 = 0.0|-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 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 8 8 8 7 7 33 33 33 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 2 2 7 7 16 16 2 2 2 5 5 5 16 16 16 4 4 9 9 4 4 8 8 3 3 13 13 3 3 9 9 1 1 1 4 4 4 17 17 17 1 1 5 5 6 6 28 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 7 7 7 8 8 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 4 15 17 5 14 5 7 16 9 13 9 13 9 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 9 8 9 8 9 1 15 17 1 15 17 1 15 17 1 14 1 14 6 18 6 18 5 18 5 18 14 28 14 28 30 31 32 30 31 32 30 31 32 13 29 13 29 8 29 8 13.9516 139.5991 -101.2826 -6.8131 174.6443 -175.9466 71.5203 -52.6332 -118.6398 60.3961 120.8228 -60.1414 0.9794 180.0152 179.1774 -60.6175 58.7253 -60.1246 60.0805 179.4233 56.5299 176.735 -63.9223 -59.0568 60.3449 -179.4681 -179.6348 -60.2331 59.9539 63.7553 -176.843 -56.656 60.4542 179.7965 -60.9273 -178.6793 -59.337 59.9391 -60.7064 58.6359 177.9121 -109.4377 63.8238 11.8309 -174.9077 129.5357 -57.2028 99.6133 -20.6311 -148.7639 -15.2917 -135.5361 96.3311 -135.9359 103.8197 -24.3131 -3.6031 174.9903 -177.5624 1.031 -173.7979 4.7109 -1.228 177.2808 179.6664 1.228 0.6645 -177.774 -178.9068 0.7839 0.1276 179.8183 173.4382 -65.4317 54.8757 -67.6809 53.4493 173.7566 59.2604 -179.6095 -59.3021 178.2241 -1.1825 -0.2105 -179.6171 -0.3557 179.0505 179.9423 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,10,11,12,13,14,9,7,6,5,8,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.4/rA:33OON4CC3C3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s1s4;s1s5;s5s6;s3;s3;s3;s6;s8s13;s7;s4;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207337 0.000000 5.566502 5.549125 0.000000 2.431254 1.419216 5.049255 0.000000 2.306352 2.393380 3.713346 1.483654 0.000000 4.120007 4.434981 1.446859 3.816875 2.385342 0.000000 1.455690 2.461015 5.977146 1.542898 2.298900 4.594296 0.000000 1.371986 3.202226 4.200894 2.344696 1.387237 2.754108 2.226442 0.000000 3.600496 3.225545 2.459636 2.594773 1.383276 1.397164 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8.328533 7.230477 5.224420 1.780482 1.790988 0.000000 3.960116 0.991767 6.449171 2.033126 3.268256 5.319039 2.861967 4.104906 4.042345 7.086538 7.651517 6.310380 5.879632 5.385224 2.831142 2.355412 3.622244 3.932255 7.978788 7.505534 6.467753 7.487387 8.040263 8.482927 6.156714 7.342658 5.661926 6.941134 6.167706 2.690134 2.603509 3.929161 0.000000 1.3678338 0.3281183 0.2893640 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= 183 183 183 183 183 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 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= 8001 NPrTT= 40272 LenC2= 7366 LenP2D= 24560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.44D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.853853797564 -671.899621501410 -0.045767703846 -672.094280618838 -0.194659117429 -672.106419158614 -0.012138539776 -672.122577119920 -0.016157961306 -672.125184370167 -0.002607250246 -672.125222704240 -0.000038334073 -672.125236010070 -0.000013305830 -672.125179891039 0.000056119031 -672.125179880785 0.000000010254 -672.125180200184 -0.000000319400 -672.125180284465 -0.000000084281 -672.125180303237 -0.000000018772 -672.125180303935 -0.000000000698 -672.125180304045 -0.000000000109 -672.125180304054 -0.000000000009 -672.125180304 16 6.697093911942e+02 -3.640693392474e+03 1.253455213394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71257732e+00 -9.83746139e-01 8.19772864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 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 1 -0.006969985 0.016921533 -0.005631245 -0.014100938 -0.009267471 -0.024880056 -0.056183547 -0.016891607 0.001105659 0.004818146 0.009151161 0.013424346 -0.012337711 -0.013523050 0.000508843 0.018542209 -0.000342737 0.000854455 0.041434800 -0.014947958 0.015290883 0.006862196 0.011418298 -0.006204075 0.004066857 -0.007186283 0.001270897 0.004416790 0.000243530 0.006934026 0.004977537 -0.002114102 -0.006501411 0.005347321 0.011882448 -0.002191963 -0.004531435 0.005647102 -0.001884269 -0.010378017 0.016299717 -0.003704265 0.000439684 0.005832947 -0.002909402 0.001737689 -0.002196611 0.010469934 -0.001496289 0.000789311 0.006735960 -0.003420442 -0.005598054 0.000167796 -0.003925755 -0.001360588 -0.000193851 0.001579919 0.003155192 -0.002037708 0.002128142 -0.000224793 -0.003026731 0.001717513 0.000833935 0.003147745 0.001407169 0.003668202 0.000916028 -0.003995509 -0.001200647 0.000402489 0.002683571 -0.002385394 0.001546105 -0.003150574 0.001475029 -0.000344024 0.002836621 -0.002827717 -0.000384030 -0.004616768 0.003948201 -0.000865609 0.001645878 0.005382561 -0.001112416 0.004047542 -0.004914530 0.003429311 -0.002592660 -0.002885704 -0.004574592 0.003385889 0.002643642 0.003438632 0.013624157 -0.011425563 -0.003197464 0.056183547 0.009950919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.142010269132 -672.142035750398 -0.000025481266 -672.142035516552 0.000000233846 -672.142035852995 -0.000000336443 -672.142035857710 -0.000000004714 -672.142035862946 -0.000000005237 -672.142035863042 -0.000000000096 -672.142035863058 -0.000000000015 -672.142035863037 0.000000000021 -672.142035863 9 6.688220597861e+02 -3.611763594073e+03 1.239692076645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.907603 -18.873486 -14.287376 -10.099144 -10.096482 -10.096217 -10.095524 -10.089615 -10.081122 -10.071638 -10.056679 -10.056578 -10.043212 -10.040269 -9.989253 -1.094905 -1.083142 -1.040856 -0.919176 -0.847426 -0.832378 -0.829986 -0.827316 -0.806126 -0.757487 -0.737320 -0.683763 -0.674747 -0.656472 -0.628675 -0.616108 -0.614477 -0.593633 -0.577764 -0.550690 -0.544559 -0.543690 -0.534138 -0.529288 -0.520354 -0.512387 -0.511891 -0.509246 -0.502632 -0.491290 -0.480901 -0.454625 -0.454361 -0.442871 -0.425808 -0.415122 -0.409146 -0.390186 -0.367860 -0.335331 -0.320080 -0.182730 -0.169611 -0.129472 -0.089627 -0.083305 -0.079127 -0.073756 -0.066285 -0.056372 -0.035648 -0.032046 -0.024050 -0.014917 -0.008376 -0.006470 -0.001927 0.001887 0.012658 0.025787 0.030064 0.035064 0.036873 0.042100 0.043913 0.067231 0.069895 0.074712 0.077881 0.081768 0.091982 0.103363 0.111470 0.116089 0.118367 0.134333 0.140577 0.144948 0.151161 0.156955 0.169680 0.176594 0.181054 0.184356 0.194735 0.205476 0.213159 0.217274 0.226134 0.238517 0.239801 0.251811 0.257980 0.266308 0.267558 0.279315 0.284184 0.293043 0.314657 0.323618 0.330194 0.341466 0.357224 0.379972 0.385398 0.405828 0.419215 0.448065 0.456079 0.481767 0.495976 0.516102 0.527242 0.558120 0.559813 0.587541 0.598560 0.655200 0.688263 0.703975 0.715064 0.731275 0.742423 0.756832 0.769046 0.794398 0.805771 0.815324 0.855502 0.875113 0.888353 0.894705 0.903299 0.916573 0.928998 0.933943 0.947333 0.950319 0.983949 0.991260 1.010070 1.011411 1.022829 1.039832 1.051700 1.069920 1.079284 1.114376 1.127519 1.137217 1.221414 1.313103 1.337678 1.459359 1.593972 1.711204 22.175101 22.367197 22.395957 22.400655 22.411135 22.433082 22.452099 22.500493 22.524632 22.534887 22.597159 22.666000 31.336860 41.400075 41.456243 29.115815 29.118113 22.049828 15.955774 15.955825 15.956156 15.955859 15.953408 15.958791 15.958876 15.954650 15.953583 15.951737 15.954282 15.955951 2.421763 1.800168 2.554942 1.579542 1.616228 1.509018 1.437085 1.667007 1.622574 1.570178 1.566306 1.543629 1.537168 1.469370 1.426614 1.254132 1.294702 1.591340 1.260827 1.507897 1.046041 1.150102 1.218418 1.235438 1.392332 1.318586 1.165811 1.171556 1.394484 1.478505 1.270924 1.329439 1.624422 1.358663 1.311809 1.989129 1.663995 1.949578 1.212414 2.251824 1.898426 1.463652 1.701520 1.753343 1.539933 1.746393 1.589745 1.928342 1.614666 1.996164 1.370551 1.537481 1.381389 1.094234 1.445967 1.270586 1.275229 1.402719 1.504654 1.235484 1.553820 1.541447 1.493437 1.407188 1.651178 1.430277 1.574980 1.326049 1.261799 1.373000 1.358035 1.624811 1.273823 1.375557 1.368114 1.602862 1.577439 1.488886 1.611593 1.298271 1.865618 1.548220 1.529055 1.692342 1.976767 1.483193 1.545229 1.132052 1.560307 1.807398 1.669891 1.823481 2.001776 1.739834 2.201771 1.574518 2.214301 2.141127 1.650091 1.978453 1.669578 2.119245 2.037273 2.128496 1.800872 1.733878 1.971978 2.074430 1.960266 2.908811 2.766520 2.505025 2.207856 2.270903 2.297272 2.268331 2.292991 2.485660 2.734260 2.835007 2.661313 2.752841 2.491810 2.718549 3.082510 2.864542 2.920000 3.024392 2.887531 2.980475 2.880846 2.883459 2.915305 2.827385 2.762372 2.696370 2.717064 2.789330 2.567662 2.697189 2.620183 2.614092 2.670470 2.746626 2.823714 2.523272 2.722971 2.731294 2.863855 2.798430 2.862228 3.151645 3.105573 4.420769 4.961571 5.316989 57.404863 57.388166 57.413724 57.405721 57.397723 57.402917 57.409018 57.401329 57.391488 57.380114 57.396221 57.387667 80.066813 105.848463 105.841420 6.688220597861D+02 PT1657.300S Fri May 5 10:44:41 2017 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 O O N 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 H -0.201183 -0.403021 -0.267532 -0.310648 0.295260 0.582231 -0.061450 0.228294 -0.542132 -0.555903 -0.557007 -0.594561 -0.343180 -0.400892 -0.754762 0.252311 0.252688 0.282395 0.255423 0.271249 0.285541 0.280536 0.272349 0.256336 0.276628 0.267949 0.282735 0.248507 0.285474 0.222605 0.262922 0.261828 0.369008 1.00000 -10.09622 -10.09552 -10.08961 -10.08112 -10.07164 -10.05668 -10.05658 -10.04321 -10.04027 -9.98925 -1.09490 -1.08314 -1.04086 -0.91918 -0.84743 -0.83238 -0.82999 -0.82732 -0.80613 -0.75749 -0.73732 -0.68376 -0.67475 -0.65647 -0.62867 -0.61611 -0.61448 -0.59363 -0.57776 -0.55069 -0.54456 -0.54369 -0.53414 -0.52929 -0.52035 -0.51239 -0.51189 -0.50925 -0.50263 -0.49129 -0.48090 -0.45462 -0.45436 -0.44287 -0.42581 -0.41512 -0.40915 -0.39019 -0.36786 -0.33533 -0.32008 -0.18273 -0.16961 -0.12947 -0.08963 -0.08331 -0.07913 -0.07376 -0.06629 -0.05637 -0.03565 -0.03205 -0.02405 -0.01492 -0.00838 -0.00647 -0.00193 0.00189 0.01266 0.02579 0.03006 0.03506 0.03687 0.04210 0.04391 0.06723 0.06990 0.07471 0.07788 0.08177 0.09198 0.10336 0.11147 0.11609 0.11837 0.13433 0.14058 0.14495 0.15116 0.15695 0.16968 0.17659 0.18105 0.18436 0.19474 0.20548 0.21316 0.21727 0.22613 0.23852 0.23980 0.25181 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85920 0.95636 0.91432 0.99607 1.13878 1.26663 0.19858 0.34161 0.42958 1.13238 0.85942 0.94860 0.91929 1.15683 1.15509 1.11788 0.39010 0.37182 0.38148 1.15946 0.83078 0.82349 0.84262 0.99723 0.99506 0.99150 0.22765 0.19023 0.18567 1.17442 0.81398 0.73520 0.66196 0.87889 0.86588 0.81493 0.10837 0.15295 0.07449 1.17430 0.81385 0.75203 0.41052 0.91342 0.89651 0.81092 -0.08426 -0.18010 0.23028 1.17435 0.81402 0.75027 0.35628 0.74260 0.92572 0.90259 -0.22721 -0.21427 0.22838 1.17455 0.81391 0.75088 0.57625 0.87009 0.71059 0.93534 0.02007 0.04225 0.15694 1.17444 0.81381 0.77909 0.32820 0.80514 0.94753 0.79366 -0.01637 -0.00954 0.16449 1.17432 0.81392 0.74749 0.59386 0.91376 0.94480 0.77562 0.09488 0.20414 0.22986 1.17432 0.81417 0.74015 0.71516 0.94265 0.97967 0.74115 0.18616 0.19821 0.06599 1.17432 0.81417 0.74011 0.71404 0.89843 0.91866 0.84688 0.16174 0.15862 0.13152 1.17429 0.81420 0.73848 0.72130 0.97859 0.71333 0.97999 0.22929 0.04656 0.20241 1.17435 0.81409 0.75244 0.52675 0.93886 0.90361 0.78145 0.18332 0.00335 0.23777 1.17432 0.81409 0.74860 0.57444 0.89604 0.94983 0.78636 0.05521 0.16438 0.22389 1.17419 0.81438 0.72566 0.69562 0.87590 0.93830 0.91894 0.14714 0.24762 0.18660 0.51266 0.24299 0.51436 0.22956 0.51355 0.20991 0.50809 0.23568 0.50936 0.21882 0.50598 0.21070 0.50643 0.21420 0.50942 0.21863 0.50805 0.23486 0.50793 0.21645 0.50815 0.22489 0.50761 0.21246 0.51361 0.24680 0.50726 0.21297 0.50614 0.27013 0.50465 0.23819 0.50574 0.23092 0.48402 0.15137 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 O O N 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 H -0.233564 -0.432897 -0.243696 -0.281078 0.262534 0.547277 -0.050866 0.219556 -0.492668 -0.557640 -0.558490 -0.598435 -0.315993 -0.387168 -0.724347 0.244349 0.256076 0.276548 0.256231 0.271822 0.283316 0.279367 0.271948 0.257092 0.275617 0.266962 0.279939 0.239593 0.279775 0.223729 0.257160 0.263340 0.364608 1.00000 -3.40419143e+00 -1.04092615e+00 6.51003204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6526 -2.6458 1.6547 9.1981 -19.4623 -74.4067 -84.4937 -4.5613 4.5086 -3.6145 39.9920 -14.9525 -25.0395 -4.5613 4.5086 -3.6145 -73.5193 1.9847 -10.3804 -6.1301 -44.0754 2.7619 -8.9633 0.0048 -4.5433 -0.6822 -2798.9581 -711.4271 -301.5055 -52.8618 -3.3736 -45.4443 -15.5820 -4.7013 -1.4111 -659.6694 -628.7273 -190.9665 5.2049 -10.1348 -0.0788 0 -672.1420359 4.179E-9 7.577E-5 29.7330439,-11.116813,-18.6162309,-3.3912371,3.3520147,-2.6872677 C01 [X(C12H18N1O2)] -3.3087587 -0.923895 0.5836862 @ 0.000062773 -0.000001595 0.000066292 -0.000130118 0.000115653 0.000024266 -0.000072611 -0.000008036 0.000007029 0.000057406 -0.000248499 -0.000091215 -0.000262272 -0.000095807 0.000011020 -0.000247733 -0.000104585 0.000005102 0.000219327 0.000191235 0.000001555 -0.000041432 0.000011265 -0.000026777 0.000248194 0.000075735 0.000002020 -0.000021220 0.000027108 -0.000017993 -0.000031117 0.000031099 -0.000009089 -0.000006407 0.000058194 -0.000020319 0.000169184 -0.000008242 0.000022003 -0.000084409 0.000109025 -0.000038768 -0.000028697 0.000101747 -0.000132867 0.000039823 0.000027920 0.000050751 -0.000074902 -0.000015946 0.000020153 -0.000048545 -0.000035343 -0.000003000 0.000006622 0.000010086 0.000016983 0.000043690 0.000010747 -0.000017195 0.000017808 0.000018240 -0.000010627 0.000017076 0.000015246 0.000010303 0.000015007 -0.000003577 0.000036181 0.000010108 -0.000015035 -0.000010346 0.000062194 -0.000046206 -0.000010910 0.000026960 -0.000015457 0.000012342 0.000008464 -0.000028365 0.000020520 -0.000044658 0.000024054 -0.000004999 -0.000001586 0.000000979 0.000005490 0.000018708 -0.000045642 0.000026019 -0.000043482 -0.000040146 0.000035358 0.000016923 -0.000031955 0.000034594 0.000098922 -0.000083896 -0.000013879 190.13389999999993 AuxInfo=1/0/N:15,10,11,12,13,14,9,7,6,5,8,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.4/rA:33OON4CC3C3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s1s4;s1s5;s5s6;s3;s3;s3;s6;s8s13;s7;s4;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035825 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:15,10,11,12,13,14,9,7,6,5,8,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.4/rA:33OON4CC3C3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s1s4;s1s5;s5s6;s3;s3;s3;s6;s8s13;s7;s4;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-496.inp" -scrdir="/scratch/" chk=000035825-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 000035825 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 16 16 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000299 0.000081 0.038842 0.010045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.503438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.1074451120 186 432 186 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:15,10,11,12,13,14,9,7,6,5,8,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.4/rA:33OON4CC3C3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s1s4;s1s5;s5s6;s3;s3;s3;s6;s8s13;s7;s4;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379283 0.000000 5.693512 5.514882 0.000000 2.472245 1.470110 5.198291 0.000000 2.340603 2.390455 3.830622 1.516063 0.000000 4.163400 4.356240 1.530432 3.873991 2.411541 0.000000 1.529938 2.570602 6.214714 1.572517 2.404958 4.740727 0.000000 1.379851 3.278950 4.319139 2.387115 1.414713 2.789708 2.338537 0.000000 3.648623 3.128980 2.564444 2.641109 1.401061 1.414193 3.789217 2.449879 0.000000 6.355405 6.134024 1.536884 6.082595 4.730285 2.507561 7.030945 5.021672 3.599675 0.000000 6.397398 6.730713 1.536085 6.158431 4.748624 2.509951 7.019703 5.044462 3.617923 2.511142 0.000000 6.440896 5.487426 1.528018 5.342463 4.253899 2.543439 6.626689 5.136386 2.852939 2.471848 2.472319 0.000000 3.713959 4.910711 2.525766 4.297685 2.805229 1.420021 4.712034 2.412167 2.469369 3.034915 3.036128 3.850752 0.000000 2.472294 4.488340 3.835631 3.734412 2.466582 2.458862 3.711365 1.411550 2.873628 4.339526 4.355154 5.002102 1.408055 0.000000 2.471689 2.923122 7.446713 2.633483 3.682521 5.986619 1.521429 3.538995 5.026424 8.090645 8.376411 7.821619 5.904952 4.822783 0.000000 3.318872 2.121686 5.539064 1.108552 2.206809 4.353297 2.204091 3.226258 3.025404 6.604864 6.381347 5.462540 4.954021 4.520568 3.240654 0.000000 2.096165 3.437790 6.639607 2.202377 2.956132 5.192668 1.106075 2.879762 4.262984 7.617579 7.251108 7.032094 5.151348 4.156762 2.188339 2.348763 0.000000 4.491753 3.141034 2.830860 2.905628 2.152238 2.210233 4.317899 3.428674 1.091869 3.901389 3.941826 2.499356 3.475672 3.964547 5.470867 3.003049 4.757085 0.000000 7.432645 7.053898 2.162200 7.039526 5.718707 3.460022 8.061909 6.086402 4.494611 1.101442 2.736078 2.660423 4.049495 5.396178 9.138316 7.479179 8.618223 4.624324 0.000000 6.214346 6.524406 2.165449 6.374214 4.945019 2.743416 7.106001 4.921862 4.024073 1.098079 2.741170 3.433107 2.714287 3.978752 8.146664 6.998796 7.686580 4.564651 1.800949 0.000000 6.168300 5.545390 2.153931 5.739543 4.532467 2.713307 6.746369 4.915065 3.486184 1.099750 3.458465 2.714799 3.329051 4.431334 7.655705 6.336881 7.457238 3.700633 1.809893 1.794674 0.000000 6.245491 6.623384 2.153736 5.878448 4.567964 2.719743 6.729572 4.958257 3.520543 3.458970 1.099746 2.714564 3.334415 4.461180 8.166072 5.935813 6.809066 3.774283 3.737187 3.739753 4.282230 0.000000 6.255687 7.087515 2.165234 6.445183 4.961160 2.744797 7.093188 4.943609 4.039334 2.742780 1.098116 3.433742 2.714648 3.994461 8.429134 6.786547 7.321443 4.598407 3.087365 2.513841 3.739814 1.794840 0.000000 7.468361 7.576634 2.161705 7.105682 5.734372 3.461773 8.052679 6.105055 4.509944 2.734722 1.101370 2.662449 4.049525 5.407977 9.391343 7.284899 8.298510 4.659669 2.496603 3.083072 3.736867 1.809145 1.800453 0.000000 6.343907 5.403394 2.160040 5.068268 4.103478 2.790388 6.371917 5.103963 2.777466 3.437593 2.701751 1.099289 4.129510 5.141701 7.649774 4.981509 6.626862 2.269010 3.672201 4.286221 3.721520 2.478195 3.721466 3.000860 0.000000 7.498440 6.537317 2.141983 6.439952 5.345416 3.475722 7.724807 6.171642 3.944733 2.667274 2.662148 1.100546 4.655366 5.910767 8.915351 6.534376 8.118948 3.577688 2.380964 3.659566 3.055098 3.045331 3.656704 2.376946 1.797692 0.000000 6.322881 4.878141 2.160358 5.014022 4.098968 2.794532 6.391905 5.096518 2.771108 2.694670 3.437726 1.099314 4.132838 5.138179 7.436508 5.199152 6.927134 2.231549 2.988307 3.716318 2.471584 3.724879 4.286342 3.670396 1.806845 1.796982 0.000000 4.609173 5.965263 2.736353 5.389695 3.900578 2.200328 5.729917 3.397934 3.467130 2.902650 2.890526 4.235026 1.095421 2.148847 6.883829 6.041406 6.139345 4.395943 3.796678 2.241928 3.427276 3.412978 2.225733 3.785825 4.638408 4.836002 4.645078 0.000000 2.768899 5.322279 4.709253 4.569650 3.458824 3.454764 4.222807 2.186606 3.965910 5.041068 5.061946 5.983991 2.184038 1.092373 5.170157 5.387782 4.609142 5.056576 6.072198 4.476996 5.176317 5.214820 4.499232 6.088359 6.159694 6.832887 6.152446 2.483965 0.000000 3.446277 3.125210 8.079545 2.964178 4.288819 6.674791 2.172881 4.412579 5.563355 8.804476 9.026407 8.277180 6.760185 5.764793 1.105797 3.246550 2.535497 5.825688 9.814644 8.961997 8.340852 8.738867 9.178646 10.013865 8.014606 9.369708 7.846865 7.782475 6.190775 0.000000 2.767575 2.644804 7.312109 2.861306 3.766561 5.904201 2.175084 3.642788 5.000128 7.767627 8.383814 7.689726 5.833793 4.825228 1.102015 3.670665 3.105254 5.431995 8.813397 7.825405 7.212417 8.308958 8.436398 9.358421 7.661542 8.758078 7.190180 6.781809 5.180553 1.797491 0.000000 2.663876 3.988106 8.130490 3.566598 4.421266 6.625123 2.162106 3.961866 5.807853 8.744714 8.959558 8.645280 6.331806 5.099091 1.102183 4.153798 2.524284 6.367815 9.819137 8.681279 8.365617 8.748055 8.896139 10.010152 8.480677 9.736092 8.328532 7.230477 5.224420 1.780483 1.790988 0.000000 3.960115 0.991767 6.449170 2.033126 3.268256 5.319039 2.861966 4.104906 4.042345 7.086537 7.651516 6.310379 5.879632 5.385223 2.831142 2.355413 3.622244 3.932255 7.978788 7.505533 6.467753 7.487387 8.040263 8.482927 6.156714 7.342657 5.661926 6.941133 6.167706 2.690134 2.603509 3.929161 0.000000 C12H18NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,10,11,12,13,14,9,7,6,5,8,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.4/rA:33OON4CC3C3CC3C3CCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s1s4;s1s5;s5s6;s3;s3;s3;s6;s8s13;s7;s4;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3678337 0.3281183 0.2893640 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= 8001 NPrTT= 40272 LenC2= 7366 LenP2D= 24560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.44D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.879332626663 -671.917092741995 -0.037760115332 -672.111679620751 -0.194586878756 -672.121066739758 -0.009387119007 -672.138736334220 -0.017669594463 -672.141932883443 -0.003196549222 -672.142009654778 -0.000076771336 -672.142025879871 -0.000016225093 -672.142032205530 -0.000006325659 -672.142031968402 0.000000237128 -672.142032666656 -0.000000698254 -672.142032782061 -0.000000115405 -672.142032811014 -0.000000028954 -672.142032812335 -0.000000001321 -672.142032812539 -0.000000000204 -672.142032812580 -0.000000000041 -672.142032812566 0.000000000013 -672.142032813 17 6.688220669082e+02 -3.611763657067e+03 1.239692112234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 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= 7.28D-15 1.00D-09 XBig12= 3.08D+02 1.21D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.08D+02 2.62D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 3.86D-01 5.57D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.13D-04 7.85D-04. 52 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 6.09D-09 6.36D-06. 6 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 3.13D-13 5.03D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 3.02D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.212 2.653 131.314 -3.718 -5.088 92.547 316.279 -4.201 258.202 -11.012 -17.978 151.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1902.800S Fri May 5 10:52:47 2017 -18.90760 -18.87348 -14.28738 -10.09915 -10.09648 -10.09622 -10.09553 -10.08961 -10.08112 -10.07164 -10.05668 -10.05658 -10.04321 -10.04027 -9.98925 -1.09490 -1.08314 -1.04085 -0.91917 -0.84743 -0.83238 -0.82999 -0.82732 -0.80613 -0.75749 -0.73732 -0.68376 -0.67475 -0.65647 -0.62867 -0.61611 -0.61448 -0.59363 -0.57776 -0.55069 -0.54456 -0.54369 -0.53414 -0.52929 -0.52035 -0.51239 -0.51189 -0.50925 -0.50263 -0.49129 -0.48090 -0.45462 -0.45436 -0.44287 -0.42581 -0.41512 -0.40914 -0.39019 -0.36786 -0.33533 -0.32008 -0.18273 -0.16961 -0.12947 -0.08963 -0.08331 -0.07913 -0.07376 -0.06628 -0.05637 -0.03565 -0.03205 -0.02405 -0.01492 -0.00838 -0.00647 -0.00193 0.00188 0.01266 0.02579 0.03006 0.03507 0.03687 0.04210 0.04391 0.06723 0.06989 0.07471 0.07788 0.08177 0.09198 0.10336 0.11147 0.11609 0.11837 0.13433 0.14057 0.14494 0.15116 0.15695 0.16968 0.17660 0.18106 0.18436 0.19473 0.20547 0.21316 0.21727 0.22613 0.23852 0.23981 0.25183 0.25799 0.26633 0.26756 0.27932 0.28418 0.29304 0.31467 0.32362 0.33019 0.34147 0.35723 0.37997 0.38541 0.40583 0.41922 0.44806 0.45608 0.48176 0.49598 0.51610 0.52724 0.55811 0.55980 0.58754 0.59856 0.65520 0.68827 0.70397 0.71506 0.73127 0.74242 0.75683 0.76905 0.79440 0.80577 0.81532 0.85550 0.87511 0.88835 0.89471 0.90330 0.91657 0.92900 0.93394 0.94733 0.95032 0.98395 0.99126 1.01007 1.01141 1.02283 1.03983 1.05170 1.06992 1.07929 1.11438 1.12752 1.13722 1.22141 1.31310 1.33768 1.45935 1.59398 1.71121 22.17510 22.36719 22.39596 22.40065 22.41113 22.43308 22.45210 22.50049 22.52463 22.53489 22.59716 22.66600 31.33686 41.40008 41.45625 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 O O N 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 H -0.233591 -0.432902 -0.243745 -0.281073 0.262484 0.547344 -0.050846 0.219632 -0.492706 -0.557627 -0.558533 -0.598421 -0.315993 -0.387177 -0.724323 0.244347 0.256064 0.276547 0.256224 0.271826 0.283316 0.279379 0.271964 0.257107 0.275622 0.266955 0.279934 0.239602 0.279779 0.223724 0.257149 0.263338 0.364602 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.233591 -0.068301 -0.243745 -0.036726 0.262484 0.547344 0.205218 0.219632 -0.216158 0.253739 0.249917 0.224090 -0.076391 -0.107398 0.019888 1.00000 -3.30304171e+00 9.15927716e-01 -6.27237345e-01 1.95211961e+02 2.65266330e+00 1.31313956e+02 -3.71751729e+00 -5.08835475e+00 9.25468564e+01 -15.8771 -7.7674 -2.8051 -0.0005 -0.0004 0.0001 40.2915 44.9863 106.1784 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 40.2034 44.6853 106.1746 131.3882 160.7015 180.3672 225.6795 235.1379 242.8600 257.2034 266.1304 304.6469 328.3447 336.7359 347.5261 364.0689 380.3921 419.3630 448.4868 466.2447 479.1895 499.3524 550.4034 580.9363 611.7272 672.0485 704.1044 737.9241 762.6135 803.4646 821.1499 830.6944 847.3557 885.0105 901.7530 915.2331 935.2520 949.9764 953.2283 1025.2683 1043.8851 1071.1184 1090.7428 1101.4546 1103.7511 1126.0901 1146.6566 1163.7527 1195.9322 1215.3413 1219.3949 1233.9137 1252.0280 1264.4729 1292.6413 1314.0083 1323.3183 1350.8444 1396.2443 1403.3306 1417.4637 1421.0483 1448.8899 1450.9510 1456.8978 1462.0211 1465.2476 1465.9616 1472.6509 1477.0577 1481.5387 1487.2122 1501.2542 1601.7509 1623.7729 2989.2178 3000.5122 3028.2862 3030.1500 3030.2294 3034.1433 3094.5942 3120.4937 3141.5741 3143.1753 3144.4490 3149.9964 3156.7900 3162.7274 3166.2905 3182.8580 3189.0037 3555.4985 3.1209 3.5729 3.9884 4.5389 2.9145 1.1824 1.5382 1.5662 2.9434 1.1594 3.2246 3.2078 1.4047 1.1352 2.2369 2.6546 3.0244 2.9492 3.4838 3.2686 3.5121 3.5130 3.2691 4.5385 4.1154 6.0318 4.0029 5.2745 4.5246 3.2082 1.5615 4.1889 2.9827 1.6924 3.7080 2.5300 2.6921 2.3218 1.4030 1.9464 1.1911 2.1866 1.8220 1.3888 1.3940 1.9734 2.1701 1.2835 1.4960 1.8547 1.8490 1.6486 1.8750 1.5629 1.3509 1.5515 1.5608 1.4172 1.7450 2.5561 1.1471 1.1408 2.1802 1.1103 1.3728 1.0436 1.2115 1.0698 1.0492 1.1074 1.9758 1.0462 1.0600 8.1916 7.4680 1.0854 1.0384 1.0323 1.0746 1.0438 1.0331 1.0966 1.1013 1.0967 1.1015 1.1030 1.1052 1.1053 1.1053 1.1043 1.0923 1.0959 1.0663 0.0030 0.0042 0.0265 0.0462 0.0443 0.0227 0.0462 0.0510 0.1023 0.0452 0.1346 0.1754 0.0892 0.0758 0.1592 0.2073 0.2578 0.3056 0.4129 0.4186 0.4752 0.5161 0.5835 0.9024 0.9074 1.6051 1.1692 1.6922 1.5504 1.2202 0.6204 1.7031 1.2618 0.7810 1.7765 1.2486 1.3874 1.2345 0.7511 1.2055 0.7647 1.4781 1.2772 0.9927 1.0006 1.4744 1.6811 1.0242 1.2607 1.6140 1.6198 1.4789 1.7317 1.4723 1.3299 1.5784 1.6104 1.5237 2.0044 2.9659 1.3579 1.3573 2.6966 1.3771 1.7168 1.3142 1.5325 1.3545 1.3406 1.4234 2.5552 1.3633 1.4076 12.3825 11.6013 5.7143 5.5080 5.5775 5.8134 5.6470 5.6036 6.1875 6.3182 6.3775 6.4114 6.4254 6.4611 6.4898 6.5144 6.5227 6.5199 6.5662 7.9419 0.4716 3.0235 0.4394 6.1691 2.1660 0.3733 1.1583 1.6465 6.7772 0.2536 1.7682 15.3697 68.4395 59.1367 5.8551 17.0959 1.1960 8.8043 2.3703 4.2835 3.4402 5.2276 0.9226 4.7951 16.4430 8.6099 7.1739 3.3976 19.0054 31.8820 33.4121 23.5248 40.3731 7.0515 15.8676 37.0748 14.6829 46.7241 2.4806 64.7852 0.0591 9.0354 6.0165 2.0906 6.6231 17.8720 17.2153 41.9607 47.5730 0.0289 5.1268 24.2828 40.4365 61.7273 2.6645 12.2221 0.9075 4.6456 11.5166 23.0823 16.0998 17.7640 9.2180 1.0690 6.7851 2.6247 24.5443 28.0482 12.6733 53.6201 132.1810 33.8074 52.9075 8.9180 57.2331 19.2992 8.7188 3.1529 31.1575 3.2937 5.8408 11.4635 9.9206 6.8772 1.8846 1.5373 20.0152 1.1000 1.5240 4.3428 1.0167 0.2797 11.6620 8 8 7 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 1 0.00 0.01 -0.05 -0.02 -0.07 0.14 0.00 0.00 -0.01 0.00 0.03 0.07 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 0.03 0.01 0.00 0.01 -0.05 0.00 0.01 0.00 0.11 0.17 0.07 -0.08 -0.12 0.15 -0.02 -0.04 -0.19 0.00 -0.01 -0.08 0.00 0.00 -0.09 0.01 -0.01 0.00 0.02 0.10 0.12 -0.01 0.09 -0.01 0.00 0.01 0.03 0.11 0.15 0.11 0.16 0.20 0.20 0.16 0.27 -0.05 -0.14 -0.28 0.10 -0.11 -0.10 0.30 -0.07 -0.09 0.17 -0.04 -0.16 -0.22 -0.03 -0.05 -0.20 -0.03 0.06 -0.27 0.00 -0.01 -0.09 0.00 -0.01 -0.12 0.00 0.01 0.05 0.02 -0.08 0.02 0.01 -0.01 -0.06 -0.01 -0.06 0.20 0.00 0.03 0.04 0.07 -0.09 0.15 -0.02 -0.01 -0.04 0.00 0.02 0.07 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