Gaussian 09 GINC-KIMIK2125 CBGUSER 000050416 EM64L-G09RevD.01 16-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 216.15129999999988 0 1 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15625.inp" -scrdir="/scratch/" chk=000050416.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050416 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 5 12 12 4 6 28 12 32 7 8 9 10 11 18 19 20 21 22 23 24 25 26 27 13 14 29 30 31 15 33 16 34 17 35 17 36 37 1.4321 1.3667 1.2272 1.384 1.4564 1.0198 1.3781 1.0151 1.528 1.5272 1.5279 1.5157 1.5305 1.0997 1.0963 1.0967 1.0928 1.0962 1.0961 1.0948 1.0928 1.0966 1.0963 1.3829 1.383 1.0958 1.0958 1.0964 1.3949 1.0858 1.3949 1.086 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 4 4 6 3 3 12 1 1 1 7 7 8 3 3 3 10 10 11 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 6 6 13 6 6 6 29 29 30 1 1 2 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 6 28 28 12 32 32 7 8 9 8 9 9 10 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 14 14 29 30 31 30 31 31 2 4 4 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 115.8395 110.2389 106.8332 109.7459 119.3889 119.4947 121.0922 108.5514 107.5314 108.5623 110.605 110.8897 110.5939 111.4671 109.7454 108.217 111.7431 108.6302 106.8611 110.9942 110.3834 114.6296 107.7846 107.1781 105.5096 110.7468 110.7412 111.8907 106.3978 108.4311 108.438 114.6364 110.4009 110.935 105.6261 107.0822 107.8055 119.1265 119.1349 121.7386 110.9238 111.0757 111.6103 107.6187 107.4532 107.9805 124.5176 109.6502 125.8322 119.1319 122.7198 118.1288 119.1246 121.3978 119.4775 119.9997 120.0173 119.982 120.0009 120.0053 119.9938 120.0043 119.9975 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 6 6 28 28 4 4 4 28 28 28 3 3 32 32 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 3 3 11 11 18 18 3 3 3 10 10 10 18 18 18 6 6 14 14 6 6 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 12 12 4 4 4 4 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 9 2 4 12 32 12 32 10 11 18 10 11 18 1 2 1 2 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 13 14 13 14 13 14 29 30 31 29 30 31 29 30 31 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 59.9925 179.6826 -60.6345 0.0101 -179.9785 -151.2951 30.473 89.512 -88.7199 62.8046 -172.8569 -56.5891 -179.7908 -55.4523 60.8155 179.9705 -0.0179 -1.8267 178.185 44.3631 163.8088 -77.2336 -73.3878 46.0579 165.0155 163.5388 -77.0155 41.9421 58.8517 -58.9394 179.9537 177.2258 59.4347 -61.6722 -59.5293 -177.3204 61.5727 76.115 -164.7594 -45.3143 -43.0541 76.0714 -164.4835 -166.134 -47.0084 72.4367 33.2316 -146.7899 -89.9754 90.0031 152.3798 -27.6417 177.9921 58.3469 -62.217 -57.8299 -177.475 61.9611 60.872 -58.7732 -179.337 179.9926 1.6313 0.0147 -178.3466 -179.9842 -0.1042 -0.0063 179.8737 -0.0172 -179.6474 178.4195 -1.2107 0.0004 179.9504 -179.8819 0.0682 0.0117 -179.9001 179.642 -0.2698 -0.0032 179.9086 -179.9533 -0.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9156 LenP2D= 29449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00358 0.00375 0.00399 0.00451 0.00731 0.01249 0.01490 0.01702 0.01786 0.01957 0.02155 0.02157 0.02158 0.02162 0.02189 0.02233 0.02280 0.02352 0.02598 0.03091 0.04290 0.05173 0.05427 0.05537 0.05592 0.05639 0.05658 0.05686 0.05702 0.05710 0.05781 0.06392 0.06519 0.07275 0.08178 0.12974 0.15023 0.15690 0.15966 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16015 0.16043 0.16084 0.16225 0.16819 0.18372 0.18672 0.18826 0.21998 0.22001 0.22610 0.23062 0.23630 0.25097 0.25503 0.26632 0.28649 0.29425 0.29714 0.29934 0.30998 0.31550 0.33747 0.33961 0.34066 0.34076 0.34094 0.34115 0.34117 0.34143 0.34161 0.34181 0.34255 0.34611 0.34709 0.35199 0.35267 0.35275 0.35285 0.35341 0.37964 0.41126 0.42424 0.43378 0.44261 0.45080 0.45900 0.46524 0.47131 0.48265 0.49660 0.50039 0.55608 0.88996 RFO step: Lambda=-3.35101056D-07. 1 2 3 0.00210959 0.00000105 0.00000000 0.00000067 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.87399 2.65732 2.36843 2.65027 2.80254 1.94241 2.63334 1.94165 2.91418 2.90830 2.91396 2.89364 2.92714 2.11555 2.08707 2.08944 2.08106 2.08600 2.08572 2.08768 2.08121 2.08915 2.08748 2.67747 2.67754 2.08345 2.09303 2.08615 2.66984 2.07023 2.67028 2.07574 2.67332 2.07131 2.67283 2.07147 2.07140 2.09640 2.03074 1.96244 1.98425 2.11728 2.11847 2.04274 1.90908 1.77757 1.91043 1.94652 1.96413 1.94668 1.95811 1.86899 1.93663 1.93719 1.88036 1.88166 1.92687 1.91099 1.93454 1.88953 1.90076 1.90037 1.92995 1.92955 1.91940 1.89321 1.89537 1.89555 1.93451 1.91082 1.92725 1.89887 1.90307 1.88850 2.11601 2.08550 2.08026 1.92310 1.94360 1.91909 1.88720 1.89048 1.89923 2.21278 1.85897 2.21123 2.09666 2.07724 2.10881 2.10667 2.08757 2.08894 2.10298 2.08658 2.09361 2.09286 2.09417 2.09614 2.08686 2.09901 2.09728 1.07601 3.13752 -1.08340 0.01338 3.13416 -2.08676 0.94771 1.86458 -1.38414 1.18056 -2.97305 -0.92378 -2.78062 -0.65105 1.39822 3.08348 -0.07890 0.04456 -3.11782 0.94220 3.02087 -1.16550 -1.01054 1.06812 -3.11824 3.06963 -1.13489 0.96193 1.04839 -1.04861 3.14150 3.08288 0.98589 -1.10719 -0.98774 -3.08474 1.10537 1.15637 -3.03199 -0.95448 -0.97030 1.12453 -3.08114 3.10997 -1.07839 0.99912 0.56889 -2.63026 -1.52133 1.56270 2.70549 -0.49365 -3.12556 1.06353 -1.04301 -0.98293 -3.07703 1.09962 1.07264 -1.02146 -3.12800 3.07467 -0.09952 -0.00954 3.09946 -3.07222 0.07178 0.01300 -3.12618 -0.00098 3.13412 -3.10937 0.02572 -0.00589 -3.14158 3.13329 -0.00240 0.00817 3.14095 -3.12690 0.00589 -0.00474 -3.13754 3.13094 -0.00185 0.00006 0.00014 0.00001 0.00010 -0.00014 -0.00002 -0.00015 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00004 0.00005 -0.00006 -0.00002 0.00008 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00011 0.00002 0.00005 0.00005 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 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0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00060 -0.00071 -0.00079 0.00069 0.00035 0.00156 0.00022 0.00149 0.00015 -0.00036 -0.00063 -0.00051 -0.00039 -0.00066 -0.00053 0.00016 -0.00018 0.00148 0.00114 0.00008 -0.00002 0.00009 0.00013 0.00002 0.00013 0.00028 0.00018 0.00029 0.00004 0.00009 0.00005 0.00000 0.00004 0.00001 -0.00004 0.00000 -0.00004 -0.00006 0.00014 -0.00006 -0.00019 0.00000 -0.00019 -0.00005 0.00015 -0.00005 -0.00096 -0.00067 -0.00064 -0.00035 -0.00075 -0.00045 0.00032 0.00033 0.00031 -0.00018 -0.00017 -0.00019 0.00002 0.00003 0.00001 -0.00003 0.00022 -0.00033 -0.00007 -0.00008 -0.00002 0.00020 0.00027 0.00020 0.00038 -0.00006 0.00012 0.00005 -0.00001 -0.00001 -0.00007 0.00006 0.00013 -0.00012 -0.00005 -0.00018 -0.00025 -0.00012 -0.00019 2.87414 2.65762 2.36846 2.65059 2.80230 1.94236 2.63303 1.94162 2.91417 2.90838 2.91398 2.89350 2.92716 2.11553 2.08711 2.08939 2.08098 2.08598 2.08571 2.08766 2.08110 2.08914 2.08751 2.67749 2.67748 2.08342 2.09301 2.08611 2.66980 2.07025 2.67035 2.07572 2.67335 2.07131 2.67281 2.07145 2.07138 2.09632 2.03052 1.96244 1.98445 2.11717 2.11812 2.04308 1.90907 1.77758 1.91054 1.94642 1.96423 1.94656 1.95773 1.86894 1.93691 1.93719 1.88052 1.88166 1.92677 1.91089 1.93465 1.88955 1.90075 1.90047 1.92987 1.92954 1.91940 1.89323 1.89541 1.89558 1.93469 1.91070 1.92715 1.89900 1.90304 1.88845 2.11589 2.08557 2.08033 1.92305 1.94356 1.91910 1.88724 1.89049 1.89926 2.21278 1.85887 2.21132 2.09663 2.07717 2.10893 2.10663 2.08758 2.08898 2.10299 2.08663 2.09355 2.09287 2.09417 2.09613 2.08686 2.09899 2.09731 1.07541 3.13681 -1.08419 0.01406 3.13451 -2.08520 0.94793 1.86607 -1.38399 1.18020 -2.97368 -0.92429 -2.78101 -0.65170 1.39769 3.08363 -0.07908 0.04603 -3.11668 0.94228 3.02084 -1.16541 -1.01042 1.06814 -3.11811 3.06992 -1.13471 0.96223 1.04843 -1.04852 3.14155 3.08288 0.98594 -1.10718 -0.98778 -3.08473 1.10534 1.15632 -3.03185 -0.95453 -0.97049 1.12453 -3.08134 3.10992 -1.07825 0.99907 0.56793 -2.63093 -1.52198 1.56235 2.70475 -0.49411 -3.12523 1.06386 -1.04269 -0.98311 -3.07720 1.09943 1.07266 -1.02143 -3.12798 3.07463 -0.09930 -0.00986 3.09939 -3.07230 0.07177 0.01320 -3.12591 -0.00078 3.13449 -3.10944 0.02584 -0.00583 -3.14159 3.13328 -0.00247 0.00823 3.14108 -3.12702 0.00583 -0.00493 -3.13779 3.13082 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000031 0.009015 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.087372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 5 12 12 4 6 28 12 32 7 8 9 10 11 18 19 20 21 22 23 24 25 26 27 13 14 29 30 31 15 33 16 34 17 35 17 36 37 1.5208 1.4062 1.2533 1.4025 1.483 1.0279 1.3935 1.0275 1.5421 1.539 1.542 1.5313 1.549 1.1195 1.1044 1.1057 1.1012 1.1039 1.1037 1.1048 1.1013 1.1055 1.1046 1.4169 1.4169 1.1025 1.1076 1.1039 1.4128 1.0955 1.4131 1.0984 1.4147 1.0961 1.4144 1.0962 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 4 4 6 3 3 12 1 1 1 7 7 8 3 3 3 10 10 11 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 6 6 13 6 6 6 29 29 30 1 1 2 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 6 28 28 12 32 32 7 8 9 8 9 9 10 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 14 14 29 30 31 30 31 31 2 4 4 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 120.1151 116.353 112.4397 113.689 121.311 121.3793 117.0404 109.3821 101.8471 109.4593 111.5272 112.5365 111.5364 112.1914 107.0854 110.9607 110.9927 107.7367 107.811 110.4016 109.4919 110.841 108.2624 108.9053 108.8832 110.5782 110.5549 109.9734 108.4731 108.5966 108.6069 110.8395 109.4821 110.4231 108.7971 109.0381 108.2029 121.2383 119.4904 119.1904 110.1854 111.3599 109.9555 108.1288 108.3166 108.8178 126.7829 106.5111 126.6942 120.1297 119.0173 120.8262 120.7032 119.6091 119.6876 120.4917 119.5524 119.9548 119.9123 119.9869 120.1 119.5681 120.2647 120.1652 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 5 5 6 6 28 28 4 4 4 28 28 28 3 3 32 32 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 3 3 11 11 18 18 3 3 3 10 10 10 18 18 18 6 6 14 14 6 6 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 12 12 4 4 4 4 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 9 2 4 12 32 12 32 10 11 18 10 11 18 1 2 1 2 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 13 14 13 14 13 14 29 30 31 29 30 31 29 30 31 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 61.6509 179.7665 -62.0744 0.7665 179.5742 -119.5623 54.2996 106.8328 -79.3053 67.6414 -170.343 -52.9288 -159.3178 -37.3022 80.112 176.6703 -4.5206 2.5529 -178.638 53.9841 173.0828 -66.7783 -57.8998 61.1989 -178.6622 175.8771 -65.0242 55.1147 60.0681 -60.0808 179.9947 176.6363 56.4874 -63.4371 -56.5935 -176.7424 63.3331 66.2553 -173.72 -54.6874 -55.5939 64.4308 -176.5366 178.1879 -61.7874 57.2452 32.595 -150.7027 -87.166 89.5363 155.0134 -28.2843 -179.0812 60.9356 -59.7599 -56.3178 -176.3009 63.0036 61.4577 -58.5255 -179.221 176.1655 -5.7022 -0.5465 177.5858 -176.0254 4.1128 0.7449 -179.1169 -0.056 179.5717 -178.154 1.4737 -0.3372 -179.999 179.5244 -0.1373 0.4681 179.9635 -179.1581 0.3372 -0.2718 -179.7676 179.3896 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296679 0.000000 3.542547 2.783680 0.000000 2.243560 2.320589 1.384035 0.000000 1.432067 2.700594 4.747296 3.565725 0.000000 4.519678 4.120381 1.456437 2.330537 5.834857 0.000000 2.403742 2.771668 5.075147 4.096896 1.528000 6.104733 0.000000 2.387629 4.197827 5.929967 4.617654 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-932.4952 -336.7875 6.4912 9.6063 -22.9106 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 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378822 0.000000 3.583181 2.879052 0.000000 2.243444 2.366409 1.402464 0.000000 1.520848 2.936368 4.942636 3.689400 0.000000 4.531753 3.992480 1.483043 2.452116 5.909973 0.000000 2.499554 3.088248 5.361320 4.295654 1.542116 6.107732 0.000000 2.375412 4.384525 5.945424 4.573844 1.539009 6.798005 2.547239 0.000000 2.500650 3.085677 5.393551 4.293324 1.541999 6.603591 2.564894 2.547281 0.000000 4.640796 3.981156 2.501919 3.072061 5.810435 1.531250 5.622102 6.744585 6.685259 0.000000 5.917970 5.010796 2.438966 3.741301 7.271416 1.548974 7.461895 8.243024 7.788536 2.538403 0.000000 1.406194 1.253319 2.437219 1.393505 2.537007 3.535627 3.068043 3.725067 3.073282 3.711003 4.785852 0.000000 4.542499 3.331145 2.921895 3.373749 5.437101 2.569529 4.988996 6.583951 6.188033 1.416857 3.368010 3.490330 0.000000 5.499114 5.212177 3.760136 4.153634 6.626380 2.547239 6.323355 7.358810 7.694687 1.416894 3.366368 4.820217 2.444028 0.000000 5.337451 4.207779 4.315395 4.594494 5.968897 3.863538 5.169530 7.071069 6.819693 2.452171 4.582651 4.481135 1.412818 2.817137 0.000000 6.177870 5.816614 4.926124 5.199456 7.074987 3.853363 6.472745 7.803513 8.216283 2.459443 4.584015 5.585108 2.829534 1.413052 2.444687 0.000000 6.110496 5.396723 5.152786 5.386245 6.778995 4.371283 5.940277 7.672946 7.822740 2.841847 5.087632 5.445586 2.454710 2.447562 1.414658 1.414399 0.000000 4.689539 4.691724 2.154191 2.714536 6.147365 1.119499 6.467035 6.804896 6.967792 2.154638 2.171043 3.971634 3.426818 2.635490 4.588349 4.036572 4.837496 0.000000 2.701318 3.555223 5.359946 4.302703 2.187538 5.858969 1.104429 2.784856 3.518799 5.213910 7.287726 3.312409 4.709785 5.695744 4.755828 5.740488 5.297547 6.109526 0.000000 3.456816 4.027863 6.445661 5.373443 2.176820 7.208867 1.105684 2.797807 2.849836 6.678574 8.549644 4.114391 5.974451 7.331000 6.012302 7.367632 6.745362 7.567792 1.790989 0.000000 2.810701 2.450024 4.982513 4.142276 2.190724 5.751166 1.101250 3.506878 2.790381 5.206392 6.977904 2.846215 4.357144 6.042836 4.520722 6.167519 5.478034 6.287965 1.794619 1.795394 0.000000 2.600499 4.738823 5.984681 4.597918 2.186622 6.921544 3.507164 1.103865 2.776405 7.102599 8.318807 3.947988 7.086882 7.763566 7.740382 8.369920 8.363307 6.838758 3.785345 3.818526 4.351361 0.000000 2.600205 4.739842 5.965055 4.600150 2.186213 6.596673 2.775051 1.103716 3.506877 6.427783 8.107729 3.945406 6.392747 6.845261 6.789480 7.223362 7.200956 6.487188 2.555502 3.123329 3.786482 1.791312 0.000000 3.369153 5.112767 6.950914 5.604634 2.179580 7.821243 2.822301 1.104755 2.821540 7.680044 9.258125 4.637659 7.399727 8.276450 7.760219 8.605999 8.365117 7.871484 3.171993 2.620680 3.829207 1.793545 1.793540 0.000000 2.807644 2.443153 5.011037 4.133765 2.190661 6.269580 2.793967 3.506858 1.101328 6.335331 7.320300 2.846770 5.687809 7.461890 6.340377 7.975220 7.476073 6.795932 3.793767 3.186467 2.566746 3.785617 4.350824 3.830665 0.000000 3.457935 4.020696 6.471709 5.370553 2.176479 7.651196 2.844715 2.802473 1.105533 7.633248 8.847033 4.116185 7.047695 8.593180 7.536311 9.003255 8.518734 8.019253 3.857944 2.684186 3.173119 3.132338 3.821248 2.624883 1.794369 0.000000 2.708636 3.561204 5.425140 4.308252 2.187870 6.719749 3.519514 2.780212 1.104645 7.036506 7.856963 3.329885 6.711264 8.073840 7.503480 8.748283 8.493634 6.990550 4.352811 3.859599 3.794689 2.551621 3.782451 3.163136 1.796344 1.790369 0.000000 4.150943 3.434762 1.027881 2.030756 5.502364 2.116807 6.098499 6.474828 5.738472 3.393501 2.527590 3.052941 3.832191 4.610670 5.242192 5.839020 6.103667 2.629603 6.203925 7.154721 5.720680 6.364978 6.595297 7.482050 5.328507 6.833909 5.601986 0.000000 6.717043 5.907970 3.407001 4.602373 8.070099 2.189389 8.154212 8.980571 8.706677 2.759368 1.102516 5.655974 3.734111 3.132193 4.725714 4.268149 4.951037 2.512786 7.860145 9.238987 7.690517 9.100329 8.736368 9.998369 8.268365 9.750336 8.818755 3.589788 0.000000 6.229565 5.460716 2.712174 3.986973 7.639883 2.208125 8.028342 8.546974 8.044234 3.507955 1.107586 5.148612 4.357813 4.309600 5.635657 5.600545 6.165122 2.513591 7.924403 9.119662 7.596750 8.481548 8.471838 9.589983 7.607077 9.132455 7.962633 2.381556 1.789471 0.000000 6.123554 4.790496 2.679762 4.049260 7.353326 2.187512 7.437375 8.481759 7.731383 2.809974 1.103943 4.847910 3.169900 3.824903 4.337918 4.839400 5.053436 3.093397 7.366178 8.487729 6.808835 8.623099 8.441079 9.439500 7.123453 8.754979 7.874230 2.748389 1.788639 1.798397 0.000000 2.301899 3.239746 2.126798 1.027475 3.821644 2.813031 4.580336 4.365298 4.595957 3.491111 4.171962 2.073499 4.057804 4.303120 5.199125 5.398193 5.784362 2.648171 4.452784 5.630765 4.658908 4.261412 4.250717 5.455181 4.668132 5.644842 4.487969 2.605925 4.919238 4.312574 4.694783 0.000000 4.224200 2.539334 2.578953 3.071384 5.057936 2.767015 4.723846 6.356496 5.562433 2.171059 3.455135 2.986079 1.095518 3.432439 2.186887 3.924624 3.451137 3.765251 4.692548 5.698253 3.961337 6.808784 6.351087 7.147759 4.928164 6.437361 6.064105 3.373429 4.082043 4.303450 3.043157 3.951355 0.000000 5.929385 5.927097 4.085958 4.474919 7.166010 2.740790 7.026427 7.743180 8.269244 2.179929 3.450843 5.359777 3.439487 1.098436 3.915537 2.177325 3.441182 2.397716 6.362700 8.050037 6.857178 8.037332 7.164934 8.711844 8.121337 9.202910 8.536478 4.811168 3.046604 4.216821 4.165732 4.411403 4.338204 0.000000 5.653980 4.269359 4.960309 5.178364 6.045180 4.740763 5.071843 7.245230 6.759642 3.442081 5.390484 4.800499 2.173718 3.913174 1.096091 3.438995 2.179713 5.549532 4.792181 5.783047 4.285034 7.991809 7.065384 7.816023 6.190727 7.366876 7.547056 5.842659 5.614313 6.417076 4.975062 5.876762 2.514964 5.011545 0.000000 7.014005 6.849419 5.884710 6.111588 7.888688 4.724451 7.262230 8.479777 9.113884 3.450343 5.389914 6.543342 3.925685 2.178680 3.440108 1.096172 2.181106 4.724462 6.432801 8.107772 7.049183 9.052056 7.795652 9.260332 8.942316 9.871831 9.641415 6.773399 4.916420 6.359470 5.736346 6.187888 5.020681 2.504950 4.347803 0.000000 6.908946 6.208449 6.220046 6.392920 7.413025 5.467249 6.403197 8.266286 8.476470 3.937982 6.140228 6.331126 3.447815 3.442083 2.183076 2.181778 1.096137 5.912389 5.718559 7.080737 5.951776 9.042148 7.759936 8.860344 8.139959 9.075862 9.228244 7.175902 5.946013 7.227940 6.054680 6.780325 4.358286 4.347519 2.514411 2.514945 0.000000 0.7198374 0.2615978 0.2221646 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= 205 206 207 207 207 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9164 LenP2D= 29437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.05D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.862547885595 -765.860843607591 0.001704278004 -766.147514108595 -0.286670501004 -766.113005158762 0.034508949833 -766.266905628093 -0.153900469331 -766.294103779383 -0.027198151290 -766.294848936106 -0.000745156723 -766.294978372014 -0.000129435908 -766.294991326609 -0.000012954595 -766.294993870283 -0.000002543674 -766.295248842848 -0.000254972565 -766.295249214600 -0.000000371753 -766.295249125333 0.000000089267 -766.295249286322 -0.000000160988 -766.295249292700 -0.000000006379 -766.295249293178 -0.000000000478 -766.295249293286 -0.000000000108 -766.295249293324 -0.000000000038 -766.295249293 18 7.637260075062e+02 -4.277224431073e+03 1.502078587255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 4160749568 MDV= 3915162615 LenX= 3915162615 LenY= 3915118074 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.35427294e-01 -1.64289912e-01 1.08100717e+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 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018916322 0.003190835 0.037558220 0.000054292 -0.017361368 -0.039790989 -0.003936194 -0.014187069 -0.010860554 0.019393289 0.014010990 0.005686172 0.028709192 0.007118315 -0.023792108 -0.014112647 -0.000652945 -0.002254820 0.005603392 0.014488674 -0.012563417 -0.007168160 -0.000305662 0.009384664 0.017687200 -0.007342609 -0.003347981 0.013389053 -0.031843744 0.005246098 -0.002193373 -0.002948443 -0.003429077 -0.022067036 0.000067650 0.016568898 0.003587885 0.011374621 -0.020928028 -0.009728204 0.007343653 0.010619649 0.002044605 0.005231808 -0.008888385 -0.009072452 0.005971717 0.008446224 -0.004199238 0.013309489 -0.001754893 -0.004494945 0.000595870 0.015057806 -0.003711381 0.004798179 0.003307996 0.005421319 0.005421851 0.001793514 -0.002084542 -0.006664053 0.000414068 0.002259733 -0.004608760 0.004277181 -0.003737059 0.005502423 -0.000008132 0.003508748 0.000368782 -0.004111473 -0.006364090 0.000841268 -0.002973604 0.006442752 0.003369769 0.002318798 0.001053656 -0.002531143 0.006635207 -0.001191241 -0.016107268 -0.006788167 -0.003859541 0.001575300 0.002916331 0.002032504 -0.007527541 0.001372524 0.001519685 0.001920859 -0.004743687 0.003051399 0.004682146 0.009706893 0.005686651 -0.007549796 0.000968922 -0.000643841 -0.004965325 0.005782972 0.002146560 0.003378377 -0.005422521 -0.004114086 0.003406948 0.004350469 -0.001997563 0.006626205 -0.000754767 0.039790989 0.010412930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.322992997046 -766.323020825773 -0.000027828727 -766.323018741157 0.000002084616 -766.323061586528 -0.000042845371 -766.323061758877 -0.000000172349 -766.323061569458 0.000000189419 -766.323062232081 -0.000000662623 -766.323062270221 -0.000000038140 -766.323062270556 -0.000000000335 -766.323062270752 -0.000000000196 -766.323062270747 0.000000000005 -766.323062271 11 7.624538308208e+02 -4.245265201447e+03 1.487093477473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 4160749568 MDV= 3915162615 LenX= 3915162615 LenY= 3915118074 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85934 0.94354 0.91012 1.06858 1.18272 1.16913 0.28554 0.39598 0.39303 1.13250 0.85919 0.97139 0.85469 1.22024 1.14552 1.02334 0.43477 0.41821 0.22700 1.15932 0.83104 0.83117 0.76836 0.84464 0.95302 1.23815 0.07892 0.14055 0.45470 1.15910 0.83125 0.81856 0.71673 0.99509 1.13858 0.97137 0.22004 0.36782 0.19263 1.17462 0.81397 0.75691 0.43760 0.74670 0.82498 0.88435 0.01430 0.01101 -0.00405 1.17439 0.81404 0.73089 0.63048 0.78847 0.88406 0.91201 0.01690 0.09914 0.16812 1.17423 0.81430 0.72491 0.69954 0.91816 0.87652 0.92491 0.19333 0.15705 0.22373 1.17425 0.81424 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0.50764 0.24743 0.48930 0.20779 0.50748 0.19030 0.51660 0.25698 0.51623 0.25622 0.51661 0.26157 0.51627 0.25873 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 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.340354 -0.286853 -0.299869 -0.411177 0.339617 -0.218498 -0.706677 -0.703858 -0.711381 0.501167 -0.722444 0.377202 -0.375982 -0.441590 -0.243230 -0.228884 -0.246003 0.196744 0.222624 0.204742 0.267693 0.225183 0.227851 0.203261 0.269625 0.207348 0.216980 0.283972 0.236259 0.205679 0.244931 0.302911 0.302215 0.226424 0.227553 0.221817 0.225000 0.00000 -1.23588928e-02 -2.66913564e-01 1.10443048e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0314 -0.6784 2.8072 2.8882 -94.4854 -92.0160 -102.2948 4.2439 -1.9336 -6.2327 1.7800 4.2494 -6.0294 4.2439 -1.9336 -6.2327 20.0745 -8.6168 12.7064 -23.9383 19.6224 17.4622 -18.9975 6.4954 5.2684 -1.2059 -4781.5613 -1406.1478 -615.1637 -61.1114 -136.9774 -119.9087 46.9774 -54.8524 52.9780 -995.9852 -928.9017 -348.4128 22.8885 -10.5629 -37.2589 0 -766.3230623 5.296E-9 4.991E-5 1.3233794,3.1593281,-4.4827075,3.1552729,-1.4376012,-4.6338306 C01 [X(C13H20N2O2)] -0.0123589 -0.2669136 1.1044305 @ 0.000057665 -0.000000871 0.000113220 -0.000016086 -0.000000108 -0.000014181 -0.000197132 -0.000070131 -0.000026604 0.000270358 0.000163636 -0.000025194 0.000021194 0.000002236 -0.000035413 0.000120773 0.000010336 0.000015817 -0.000001385 -0.000011787 -0.000030440 0.000030098 0.000022825 0.000006331 -0.000009839 0.000013819 -0.000058689 -0.000025478 -0.000020759 0.000003774 -0.000012717 -0.000013091 -0.000016072 -0.000255820 -0.000062040 -0.000039698 0.000043635 0.000001080 0.000012647 0.000020515 -0.000060278 0.000022630 0.000021256 -0.000020282 -0.000002831 -0.000012401 0.000039980 -0.000013007 -0.000017940 0.000021191 0.000023451 -0.000017240 -0.000001751 0.000005299 -0.000008815 0.000005154 0.000014031 -0.000006027 -0.000011824 0.000003034 0.000003735 0.000015804 0.000017862 -0.000005948 -0.000001147 -0.000013170 0.000001034 -0.000005291 -0.000001905 -0.000007944 -0.000003638 -0.000005576 0.000025914 0.000001447 0.000028298 0.000002996 0.000008363 0.000004239 0.000005498 -0.000008054 0.000003334 -0.000004093 0.000015781 -0.000016847 0.000014496 0.000002119 -0.000002951 0.000004094 0.000005358 -0.000001065 -0.000005868 -0.000002493 0.000009917 -0.000053578 -0.000017509 0.000001529 0.000013813 -0.000015961 0.000010213 0.000010947 -0.000001937 -0.000002015 -0.000013589 0.000009324 0.000000502 0.000005868 -0.000001047 0.000006299 -0.000001989 -0.000008452 0.000003229 216.15129999999988 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000050416 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16844.inp" -scrdir="/scratch/" chk=000050416-Freq.chk nprocshared=8 mem=31GB #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 000050416 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000294 0.000084 0.098217 0.028424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.3948373880 210 488 210 64 64 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 37 37 37 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 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378823 0.000000 3.583182 2.879053 0.000000 2.243445 2.366409 1.402464 0.000000 1.520848 2.936367 4.942636 3.689400 0.000000 4.531753 3.992480 1.483043 2.452115 5.909973 0.000000 2.499554 3.088248 5.361320 4.295654 1.542116 6.107732 0.000000 2.375411 4.384525 5.945424 4.573844 1.539009 6.798005 2.547239 0.000000 2.500650 3.085677 5.393551 4.293324 1.541999 6.603592 2.564895 2.547281 0.000000 4.640796 3.981156 2.501919 3.072061 5.810435 1.531250 5.622102 6.744585 6.685260 0.000000 5.917970 5.010796 2.438966 3.741300 7.271416 1.548974 7.461895 8.243023 7.788536 2.538403 0.000000 1.406195 1.253319 2.437220 1.393505 2.537007 3.535627 3.068043 3.725067 3.073282 3.711003 4.785852 0.000000 4.542500 3.331145 2.921895 3.373750 5.437101 2.569529 4.988996 6.583951 6.188033 1.416857 3.368009 3.490331 0.000000 5.499114 5.212176 3.760136 4.153634 6.626380 2.547239 6.323355 7.358809 7.694688 1.416894 3.366368 4.820218 2.444028 0.000000 5.337451 4.207778 4.315395 4.594494 5.968896 3.863538 5.169529 7.071069 6.819693 2.452172 4.582651 4.481136 1.412818 2.817137 0.000000 6.177871 5.816614 4.926125 5.199457 7.074988 3.853363 6.472745 7.803513 8.216283 2.459443 4.584015 5.585109 2.829534 1.413053 2.444688 0.000000 6.110496 5.396722 5.152786 5.386244 6.778994 4.371282 5.940276 7.672946 7.822740 2.841847 5.087632 5.445586 2.454709 2.447561 1.414658 1.414399 0.000000 4.689539 4.691723 2.154191 2.714536 6.147364 1.119499 6.467034 6.804895 6.967792 2.154637 2.171043 3.971634 3.426818 2.635490 4.588349 4.036572 4.837496 0.000000 2.701317 3.555223 5.359947 4.302704 2.187537 5.858969 1.104428 2.784855 3.518798 5.213910 7.287726 3.312410 4.709785 5.695745 4.755828 5.740488 5.297547 6.109526 0.000000 3.456815 4.027863 6.445661 5.373443 2.176820 7.208867 1.105684 2.797807 2.849836 6.678573 8.549643 4.114391 5.974451 7.331000 6.012301 7.367632 6.745361 7.567791 1.790988 0.000000 2.810701 2.450024 4.982513 4.142277 2.190724 5.751166 1.101250 3.506879 2.790381 5.206392 6.977904 2.846216 4.357144 6.042836 4.520722 6.167520 5.478034 6.287965 1.794619 1.795394 0.000000 2.600498 4.738823 5.984681 4.597918 2.186623 6.921544 3.507164 1.103865 2.776405 7.102599 8.318807 3.947988 7.086883 7.763566 7.740382 8.369921 8.363307 6.838758 3.785345 3.818526 4.351361 0.000000 2.600204 4.739841 5.965055 4.600150 2.186213 6.596673 2.775051 1.103715 3.506877 6.427782 8.107728 3.945406 6.392747 6.845261 6.789480 7.223362 7.200956 6.487188 2.555501 3.123329 3.786482 1.791313 0.000000 3.369152 5.112767 6.950914 5.604634 2.179580 7.821243 2.822302 1.104755 2.821540 7.680043 9.258124 4.637659 7.399727 8.276449 7.760219 8.605999 8.365116 7.871483 3.171993 2.620680 3.829208 1.793545 1.793540 0.000000 2.807645 2.443153 5.011037 4.133765 2.190660 6.269580 2.793968 3.506859 1.101329 6.335331 7.320300 2.846770 5.687809 7.461890 6.340376 7.975220 7.476072 6.795932 3.793766 3.186468 2.566746 3.785617 4.350823 3.830665 0.000000 3.457934 4.020696 6.471710 5.370553 2.176479 7.651196 2.844715 2.802473 1.105533 7.633248 8.847032 4.116185 7.047696 8.593180 7.536311 9.003255 8.518734 8.019252 3.857943 2.684186 3.173119 3.132337 3.821247 2.624883 1.794370 0.000000 2.708636 3.561205 5.425140 4.308253 2.187870 6.719749 3.519514 2.780212 1.104644 7.036507 7.856963 3.329885 6.711265 8.073840 7.503480 8.748283 8.493634 6.990550 4.352810 3.859598 3.794689 2.551620 3.782450 3.163135 1.796344 1.790369 0.000000 4.150944 3.434762 1.027881 2.030755 5.502364 2.116807 6.098499 6.474828 5.738472 3.393501 2.527589 3.052941 3.832191 4.610670 5.242192 5.839020 6.103667 2.629603 6.203924 7.154720 5.720680 6.364978 6.595296 7.482050 5.328506 6.833909 5.601987 0.000000 6.717043 5.907969 3.407000 4.602373 8.070099 2.189389 8.154211 8.980571 8.706677 2.759367 1.102516 5.655974 3.734110 3.132193 4.725714 4.268149 4.951036 2.512787 7.860145 9.238986 7.690517 9.100329 8.736368 9.998369 8.268365 9.750336 8.818755 3.589788 0.000000 6.229565 5.460715 2.712173 3.986972 7.639882 2.208124 8.028342 8.546974 8.044234 3.507955 1.107585 5.148612 4.357813 4.309600 5.635657 5.600545 6.165121 2.513592 7.924403 9.119661 7.596750 8.481548 8.471838 9.589982 7.607076 9.132455 7.962633 2.381556 1.789471 0.000000 6.123554 4.790496 2.679761 4.049260 7.353325 2.187512 7.437375 8.481758 7.731383 2.809974 1.103943 4.847910 3.169900 3.824902 4.337918 4.839400 5.053436 3.093397 7.366178 8.487728 6.808835 8.623098 8.441079 9.439500 7.123452 8.754979 7.874230 2.748388 1.788639 1.798397 0.000000 2.301899 3.239746 2.126798 1.027475 3.821645 2.813031 4.580336 4.365298 4.595957 3.491111 4.171962 2.073499 4.057804 4.303120 5.199125 5.398194 5.784362 2.648171 4.452784 5.630765 4.658908 4.261412 4.250717 5.455180 4.668131 5.644841 4.487969 2.605924 4.919238 4.312573 4.694783 0.000000 4.224201 2.539334 2.578953 3.071384 5.057936 2.767014 4.723846 6.356496 5.562434 2.171059 3.455135 2.986079 1.095519 3.432439 2.186887 3.924624 3.451137 3.765251 4.692549 5.698253 3.961337 6.808785 6.351087 7.147759 4.928164 6.437361 6.064105 3.373428 4.082042 4.303449 3.043156 3.951355 0.000000 5.929385 5.927096 4.085958 4.474919 7.166011 2.740789 7.026426 7.743180 8.269244 2.179929 3.450842 5.359777 3.439486 1.098436 3.915537 2.177325 3.441182 2.397715 6.362701 8.050037 6.857178 8.037333 7.164934 8.711844 8.121337 9.202910 8.536478 4.811168 3.046603 4.216821 4.165731 4.411403 4.338203 0.000000 5.653980 4.269358 4.960309 5.178364 6.045180 4.740762 5.071842 7.245230 6.759642 3.442081 5.390483 4.800500 2.173717 3.913173 1.096091 3.438995 2.179713 5.549531 4.792181 5.783047 4.285034 7.991809 7.065383 7.816023 6.190726 7.366876 7.547056 5.842659 5.614312 6.417075 4.975061 5.876762 2.514964 5.011545 0.000000 7.014005 6.849419 5.884710 6.111588 7.888688 4.724451 7.262229 8.479776 9.113884 3.450342 5.389914 6.543343 3.925684 2.178680 3.440109 1.096172 2.181107 4.724462 6.432801 8.107772 7.049182 9.052056 7.795651 9.260331 8.942316 9.871830 9.641414 6.773399 4.916420 6.359469 5.736346 6.187888 5.020681 2.504950 4.347802 0.000000 6.908947 6.208449 6.220046 6.392920 7.413025 5.467248 6.403197 8.266286 8.476470 3.937982 6.140228 6.331126 3.447814 3.442083 2.183076 2.181778 1.096137 5.912389 5.718560 7.080737 5.951776 9.042149 7.759936 8.860344 8.139959 9.075862 9.228244 7.175901 5.946013 7.227939 6.054680 6.780325 4.358286 4.347519 2.514411 2.514945 0.000000 C13H20N2O2 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 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:11,7,8,9,17,15,16,13,14,6,10,12,5,3,4,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1/rA:37OO1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s5;s5;s5;s6;s6;s1s2s4;s10;s10;s13;s14;s15s16;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s11;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7198374 0.2615978 0.2221646 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= 10153 NPrTT= 51138 LenC2= 9164 LenP2D= 29437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.05D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.915343801767 -765.879570169290 0.035773632477 -766.166216162618 -0.286645993328 -766.008452000385 0.157764162233 -766.286396197836 -0.277944197451 -766.322166648695 -0.035770450859 -766.322709204596 -0.000542555901 -766.322923864618 -0.000214660022 -766.322943958860 -0.000020094242 -766.322945936108 -0.000001977248 -766.322963721984 -0.000017785876 -766.322964011535 -0.000000289551 -766.322963973324 0.000000038212 -766.322964112688 -0.000000139364 -766.322964125661 -0.000000012973 -766.322964126651 -0.000000000990 -766.322964126744 -0.000000000093 -766.322964126774 -0.000000000030 -766.322964127 18 7.624544040447e+02 -4.245266123858e+03 1.487093918298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284166. IVT= 154216 IEndB= 154216 NGot= 4160749568 MDV= 3915162263 LenX= 3915162263 LenY= 3915117722 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140796. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.33D+02 7.60D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 8.24D+01 3.58D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.62D-01 4.32D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 4.42D-05 5.92D-04. 60 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 5.71D-09 9.11D-06. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 5.83D-13 6.80D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 3.37D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.259 1.233 167.348 -13.708 -5.802 139.035 233.551 -4.471 287.741 -41.835 -22.624 284.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.400S 2017-05-16T17:57:48.000+02:00 -18.78174 -18.73253 -14.04387 -14.02447 -10.03294 -9.96685 -9.94408 -9.90516 -9.89944 -9.89845 -9.89754 -9.89538 -9.89408 -9.88790 -9.88389 -9.87801 -9.87661 -0.99037 -0.91491 -0.90261 -0.77974 -0.75817 -0.72389 -0.68476 -0.66376 -0.64889 -0.62013 -0.61734 -0.57321 -0.55765 -0.53739 -0.52099 -0.50718 -0.48129 -0.45039 -0.44169 -0.44003 -0.40986 -0.40031 -0.39869 -0.38370 -0.38017 -0.37682 -0.37255 -0.36129 -0.35410 -0.34831 -0.34412 -0.33752 -0.33247 -0.32623 -0.31554 -0.30792 -0.29977 -0.29950 -0.28997 -0.28812 -0.28372 -0.23565 -0.22461 -0.21669 -0.21304 -0.21051 -0.19264 -0.03049 -0.02824 0.00255 0.04690 0.06692 0.08021 0.09146 0.09594 0.10562 0.11134 0.11682 0.12053 0.12673 0.12754 0.13394 0.13700 0.14136 0.14385 0.15899 0.16652 0.16765 0.17470 0.17649 0.17694 0.17929 0.18232 0.19027 0.19683 0.20749 0.20915 0.21004 0.21434 0.22647 0.23813 0.24716 0.25655 0.26620 0.27005 0.27674 0.27851 0.28340 0.28771 0.28775 0.29107 0.31195 0.32189 0.32667 0.32792 0.34922 0.36098 0.36555 0.36863 0.37595 0.37764 0.37986 0.38427 0.38883 0.39191 0.39856 0.40731 0.41559 0.42161 0.42641 0.43618 0.45185 0.46574 0.47535 0.49079 0.49965 0.50631 0.51178 0.53054 0.53663 0.55091 0.56538 0.60123 0.60685 0.61937 0.62212 0.63780 0.65576 0.65964 0.67733 0.70814 0.73203 0.77362 0.80458 0.80986 0.83026 0.85171 0.86629 0.87947 0.90427 0.90670 0.91380 0.92695 0.93430 0.94927 0.95601 0.97083 0.98300 0.99929 1.01462 1.04305 1.05276 1.06351 1.07442 1.08022 1.09388 1.10701 1.13205 1.13365 1.14100 1.17038 1.17861 1.19085 1.19731 1.23539 1.24788 1.25857 1.26546 1.30595 1.35063 1.36633 1.44444 1.49275 1.51949 1.71885 1.78368 22.31920 22.37747 22.49267 22.53076 22.56671 22.60727 22.63299 22.63668 22.64459 22.65018 22.67287 22.70049 22.79193 31.46184 31.50409 41.55495 41.57273 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 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.340374 -0.286881 -0.299996 -0.411101 0.339721 -0.218450 -0.706704 -0.703820 -0.711251 0.501296 -0.722463 0.377285 -0.376080 -0.441761 -0.243129 -0.228833 -0.245998 0.196725 0.222642 0.204707 0.267703 0.225150 0.227839 0.203240 0.269563 0.207302 0.216945 0.283966 0.236258 0.205683 0.244934 0.302884 0.302227 0.226481 0.227534 0.221777 0.224983 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 O N N C C C C C C C C C C C C C -0.340374 -0.286881 -0.016030 -0.108217 0.339721 -0.021725 -0.011653 -0.047592 -0.017441 0.501296 -0.035588 0.377285 -0.073853 -0.215280 -0.015596 -0.007056 -0.021016 0.00000 -3.19375621e-03 -4.49858331e-01 1.04338311e+00 1.66258805e+02 1.23316385e+00 1.67348458e+02 -1.37075411e+01 -5.80196924e+00 1.39034600e+02 -11.9695 -5.9178 -0.0009 -0.0007 -0.0002 2.5877 21.4110 26.9209 45.5679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3312 26.8683 45.5364 60.3280 79.3823 112.7903 123.7181 154.0157 174.3472 196.2051 228.9711 229.9420 239.3517 244.5873 256.2069 292.2073 308.8969 329.2659 337.8243 403.0437 407.4177 428.5663 432.0063 438.7002 497.2157 522.6465 572.3402 603.8512 615.6942 651.0049 695.9826 707.7020 712.1553 747.8894 766.9462 769.6985 837.7381 860.2081 913.4705 919.1739 926.3622 928.4553 952.9978 955.5128 981.6073 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