Gaussian 09 GINC-KIMIK2110 CBGUSER 000154751 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,15,19,18,14,13,21,17,16,20,10,9,8,11,12,5,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39OON2CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s3s5;s6;s7s8;s5;s10;s3s11;s8;s9;s10;s11;s12;s13;s14s18;s16;s17s20;s20;s4;s6;s13;s14;s15;s15;s15;s16;s1;s2;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15431.inp" -scrdir="/scratch/" chk=000154751.chk nprocshared=8 mem=21GB #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 000154751 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 4 31 6 32 7 12 5 6 23 7 10 8 24 9 9 13 14 11 15 12 16 17 18 25 19 26 27 28 29 20 30 21 33 19 34 35 21 22 36 37 38 39 1.4267 0.9723 1.4269 0.9724 1.3577 1.3462 1.5052 1.5385 1.0949 1.394 1.3946 1.513 1.0972 1.4725 1.4128 1.4038 1.4062 1.3992 1.5009 1.407 1.4055 1.3923 1.3922 1.0871 1.3968 1.0877 1.0948 1.0925 1.0947 1.3919 1.0859 1.397 1.0885 1.3908 1.0859 1.0862 1.3891 1.4907 1.0868 1.0952 1.0946 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 4 6 7 1 1 1 5 5 6 4 4 7 2 2 2 4 4 8 3 3 5 6 6 9 7 7 8 5 5 11 10 10 12 3 3 11 8 8 18 9 9 19 10 10 10 27 27 28 11 11 20 12 12 21 13 13 19 14 14 18 16 16 21 17 17 20 20 20 20 37 37 38 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 31 32 12 5 6 23 6 23 23 7 10 10 4 8 24 8 24 24 5 9 9 9 13 13 8 14 14 11 15 15 12 16 16 11 17 17 18 25 25 19 26 26 27 28 29 28 29 29 20 30 30 21 33 33 19 34 34 18 35 35 21 22 22 20 36 36 37 38 39 38 39 39 107.5535 107.571 119.4341 107.5219 109.6561 108.7219 112.6681 111.3574 106.8624 120.8535 121.1967 117.9054 109.6167 107.4101 107.8698 113.1401 109.4801 109.1753 122.3899 117.152 120.4577 120.176 119.5273 120.2485 119.4749 122.309 118.2159 120.437 119.3316 120.2284 117.9743 121.6579 120.3677 121.8544 120.0445 118.101 120.4589 120.3319 119.209 121.0863 120.9165 117.9967 111.8447 113.9442 110.1964 102.645 109.3068 108.589 120.3923 122.2331 117.363 121.6167 119.7755 118.6078 119.8337 120.0756 120.0904 120.153 119.8746 119.9724 119.5428 120.2688 120.1883 119.9794 119.1485 120.8719 111.5887 110.0926 110.7445 108.3215 107.0718 108.9187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 31 31 31 32 32 32 12 12 7 7 1 1 6 6 23 23 1 1 1 5 5 5 23 23 23 4 4 10 10 4 4 7 7 2 2 4 4 24 24 3 3 5 5 6 6 13 13 6 6 9 9 7 7 8 8 5 5 15 15 5 5 5 11 11 11 10 10 16 16 10 10 12 12 3 3 11 11 8 8 25 25 9 9 26 26 11 11 30 30 12 12 33 33 13 13 34 34 16 16 22 22 16 16 16 21 21 21 1 1 1 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 22 22 22 22 22 22 5 6 23 4 8 24 5 9 11 17 7 10 7 10 7 10 2 8 24 2 8 24 2 8 24 3 9 3 9 11 15 11 15 9 13 9 13 9 13 8 14 8 14 7 14 7 14 18 25 18 25 19 26 19 26 12 16 12 16 27 28 29 27 28 29 3 17 3 17 20 30 20 30 21 33 21 33 19 34 19 34 18 35 18 35 21 22 21 22 20 36 20 36 14 35 14 35 17 36 17 36 37 38 39 37 38 39 -177.4364 59.749 -56.7566 61.1175 -175.5849 -58.0185 -0.2626 179.9473 -0.17 179.9291 -91.5283 85.9971 29.4112 -153.0635 149.4678 -33.0068 -162.0889 78.0596 -43.9497 78.1988 -41.6527 -163.6619 -44.4165 -164.2681 73.7227 178.3509 -1.8658 0.7462 -179.4705 -178.4028 0.96 -0.8067 178.5561 -91.5406 85.941 29.5666 -152.9519 151.7463 -30.7722 166.7612 -13.3998 -13.0331 166.8059 -2.0585 178.0959 -179.5218 0.6326 -178.223 1.5878 -0.7433 179.0675 179.9806 -0.305 -0.1784 179.536 0.408 -179.6985 -178.949 0.9444 -140.172 -24.3188 98.0248 39.1922 155.0453 -82.6111 0.0943 179.9971 -179.8007 0.1021 -179.9876 1.2827 -0.0967 -178.8263 179.8588 -0.0738 -0.0459 -179.9784 0.381 -179.8264 -179.4319 0.3607 -0.1766 179.9248 -179.8991 0.2023 0.0316 -179.9533 178.8216 -1.1633 -0.0177 -179.8865 179.9157 0.0468 0.0776 179.9761 -179.7149 0.1836 0.0251 179.8917 -179.99 -0.1234 161.4854 -78.2017 42.3104 -18.4993 101.8135 -137.6743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12206 LenP2D= 39414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.53D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00143 0.00588 0.00868 0.01103 0.01308 0.01356 0.01534 0.01586 0.01683 0.01708 0.01775 0.01955 0.02069 0.02075 0.02085 0.02095 0.02113 0.02120 0.02143 0.02156 0.02162 0.02168 0.02177 0.02186 0.02200 0.02237 0.02249 0.04267 0.04707 0.05565 0.06740 0.07042 0.07160 0.07292 0.07332 0.07686 0.08060 0.13447 0.15245 0.15895 0.15949 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16020 0.16039 0.16066 0.16099 0.16767 0.19167 0.22003 0.22249 0.22485 0.22637 0.23584 0.24104 0.24539 0.24768 0.24794 0.24973 0.25009 0.25178 0.26702 0.27303 0.30130 0.31233 0.32587 0.33566 0.33800 0.34191 0.34216 0.34241 0.34291 0.34319 0.34358 0.34528 0.34732 0.34988 0.35077 0.35152 0.35181 0.35211 0.35264 0.35332 0.36239 0.38961 0.39909 0.41397 0.41447 0.42074 0.43219 0.44261 0.44736 0.45216 0.45325 0.45705 0.45982 0.46464 0.46868 0.46933 0.49742 0.52289 0.52759 0.52892 0.54001 RFO step: Lambda=-3.07390817D-07. 1 2 3 0.00154731 0.00000293 0.00000000 0.00000267 0.00000034 0.00000034 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 R38 R39 R40 R41 R42 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 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.80151 1.87772 2.80302 1.87793 2.55387 2.61219 2.86592 2.92444 2.10516 2.73536 2.65313 2.85283 2.10823 2.80792 2.68531 2.66635 2.68008 2.73395 2.86759 2.73232 2.70763 2.70606 2.66816 2.07250 2.66216 2.06681 2.08851 2.07698 2.09212 2.64796 2.07038 2.63347 2.06800 2.67653 2.07027 2.07057 2.71572 2.86765 2.07313 2.09137 2.09126 2.08497 1.90102 1.89944 2.06465 1.85870 1.94307 1.90236 1.97731 1.92058 1.86149 2.06777 2.12427 2.09016 1.92133 1.85902 1.90379 1.97303 1.88522 1.92078 2.14322 2.04306 2.09656 2.07742 2.10834 2.09632 2.09906 2.10412 2.08000 2.06336 2.13997 2.07957 2.06004 2.15352 2.06962 2.14395 2.05929 2.07993 2.10317 2.08257 2.09731 2.10320 2.05832 2.12166 1.92513 1.96002 1.94403 1.86433 1.86998 1.89641 2.12678 2.08351 2.07288 2.10534 2.04845 2.12939 2.08616 2.09799 2.09903 2.09742 2.09210 2.09365 2.07129 2.12279 2.08910 2.11340 2.09407 2.07572 1.94117 1.94064 1.94965 1.86572 1.88165 1.88144 2.98730 0.82412 -1.22450 0.97817 3.12316 -1.08747 0.01038 3.12369 -0.02353 3.12441 -1.62778 1.46584 0.51404 -2.67553 2.59600 -0.59356 -2.91311 1.29355 -0.83607 1.27572 -0.80081 -2.93043 -0.83985 -2.91639 1.23718 3.12044 0.00796 0.02585 -3.08662 -3.14041 -0.02462 -0.04739 3.06839 -1.51825 1.57278 0.59398 -2.59817 2.70354 -0.48862 2.91765 -0.22908 -0.25143 2.88502 -0.07096 3.07571 3.12084 -0.01568 -3.08160 0.04233 0.00888 3.13281 -3.12571 0.01617 0.01080 -3.13051 0.03458 -3.11109 -3.08213 0.05539 -2.22406 -0.14670 1.98497 0.89150 2.96886 -1.18265 0.00100 3.13617 -3.13672 -0.00155 -3.13914 0.00732 -0.00164 -3.13836 3.13848 -0.00521 0.00300 -3.14069 0.00298 3.14075 -3.12080 0.01697 0.00096 3.13803 -3.14093 -0.00386 0.00335 -3.13837 3.14010 -0.00163 -0.00129 3.14040 -3.14069 0.00101 -0.00790 3.13822 3.13751 0.00045 -0.00188 3.13961 3.13984 -0.00185 2.08994 -2.11614 -0.01342 -1.05179 1.02532 3.12804 0.00002 0.00000 0.00004 0.00002 0.00003 -0.00007 0.00005 0.00000 -0.00002 -0.00004 0.00012 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00004 0.00003 0.00018 -0.00006 -0.00005 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 0.00008 0.00001 0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00008 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00007 0.00008 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00007 -0.00022 -0.00011 -0.00011 -0.00021 0.00011 0.00001 0.00014 0.00013 -0.00008 -0.00009 -0.00003 -0.00004 0.00007 0.00006 0.00027 0.00050 0.00017 0.00040 -0.00320 -0.00319 -0.00301 -0.00310 -0.00309 -0.00291 0.00003 -0.00001 -0.00019 -0.00022 0.00001 -0.00019 0.00024 0.00004 -0.00005 0.00006 -0.00001 0.00010 0.00007 -0.00001 0.00008 0.00001 -0.00008 -0.00004 -0.00008 -0.00003 -0.00001 -0.00018 0.00019 0.00002 0.00025 0.00011 0.00013 0.00000 0.00001 -0.00003 0.00009 0.00004 -0.00023 -0.00010 -0.00007 0.00007 -0.00180 -0.00168 -0.00161 -0.00197 -0.00185 -0.00178 0.00034 -0.00003 0.00059 0.00007 0.00005 -0.00015 0.00010 -0.00014 -0.00013 -0.00019 0.00028 -0.00007 -0.00005 0.00000 0.00012 -0.00008 -0.00023 -0.00013 0.00006 0.00057 -0.00026 -0.00026 0.00016 0.00001 0.00019 0.00000 -0.00002 0.00001 0.00004 0.00029 0.00002 0.00028 0.00000 -0.00011 0.00001 0.00001 -0.00039 0.00022 0.00000 -0.00001 -0.00008 0.00004 0.00011 -0.00023 0.00002 0.00032 -0.00001 -0.00033 0.00002 0.00000 -0.00002 0.00010 -0.00003 -0.00006 -0.00018 -0.00007 -0.00017 0.00009 0.00019 0.00013 0.00012 -0.00020 0.00007 -0.00004 -0.00001 0.00004 -0.00018 0.00019 -0.00001 0.00003 -0.00012 0.00010 -0.00005 0.00006 -0.00001 -0.00008 0.00024 -0.00017 -0.00002 0.00008 -0.00006 0.00001 0.00031 -0.00031 0.00027 -0.00007 -0.00006 -0.00017 -0.00011 0.00014 0.00007 0.00008 -0.00015 0.00010 0.00040 -0.00051 -0.00004 -0.00006 0.00010 0.00003 -0.00019 0.00016 -0.00006 -0.00052 0.00058 0.00006 -0.00038 0.00031 -0.00010 0.00009 -0.00021 0.00020 -0.00009 0.00014 -0.00596 -0.00619 -0.00596 0.00149 0.00145 0.00147 -0.00045 -0.00058 -0.00045 -0.00033 -0.00134 -0.00107 -0.00112 -0.00085 -0.00113 -0.00086 0.00053 0.00069 0.00033 0.00011 0.00027 -0.00009 0.00011 0.00028 -0.00008 0.00120 0.00134 0.00094 0.00108 -0.00077 -0.00052 -0.00050 -0.00024 0.00060 0.00041 0.00038 0.00019 0.00078 0.00059 -0.00056 -0.00057 -0.00069 -0.00070 -0.00017 -0.00015 0.00003 0.00004 0.00011 0.00003 -0.00009 -0.00017 0.00008 0.00005 0.00007 0.00003 -0.00033 0.00000 -0.00057 -0.00024 -0.00426 -0.00434 -0.00426 -0.00400 -0.00408 -0.00400 0.00084 0.00072 0.00052 0.00040 -0.00063 -0.00073 -0.00030 -0.00039 -0.00038 -0.00026 -0.00026 -0.00014 0.00004 -0.00004 0.00011 0.00004 -0.00012 -0.00011 -0.00008 -0.00008 0.00003 -0.00003 0.00013 0.00007 -0.00001 -0.00002 -0.00013 -0.00015 0.00007 0.00006 0.00014 0.00014 0.00012 0.00014 0.00019 0.00020 0.00210 0.00233 0.00242 0.00203 0.00226 0.00235 2.80185 1.87769 2.80360 1.87800 2.55391 2.61204 2.86602 2.92430 2.10503 2.73518 2.65341 2.85276 2.10817 2.80792 2.68544 2.66628 2.67985 2.73381 2.86766 2.73289 2.70737 2.70580 2.66832 2.07251 2.66235 2.06681 2.08848 2.07699 2.09216 2.64825 2.07040 2.63375 2.06799 2.67642 2.07028 2.07058 2.71533 2.86787 2.07313 2.09136 2.09118 2.08501 1.90113 1.89921 2.06467 1.85902 1.94307 1.90203 1.97732 1.92058 1.86147 2.06787 2.12424 2.09010 1.92114 1.85895 1.90362 1.97312 1.88542 1.92091 2.14334 2.04287 2.09663 2.07739 2.10832 2.09636 2.09888 2.10431 2.07999 2.06339 2.13985 2.07966 2.05999 2.15358 2.06961 2.14387 2.05954 2.07976 2.10315 2.08265 2.09725 2.10321 2.05863 2.12135 1.92541 1.95994 1.94397 1.86416 1.86987 1.89655 2.12686 2.08359 2.07273 2.10544 2.04886 2.12888 2.08611 2.09793 2.09913 2.09745 2.09192 2.09380 2.07123 2.12227 2.08968 2.11346 2.09370 2.07603 1.94107 1.94073 1.94944 1.86592 1.88157 1.88158 2.98134 0.81793 -1.23046 0.97967 3.12461 -1.08600 0.00993 3.12311 -0.02398 3.12408 -1.62912 1.46477 0.51292 -2.67637 2.59487 -0.59442 -2.91258 1.29423 -0.83575 1.27583 -0.80054 -2.93052 -0.83974 -2.91611 1.23709 3.12164 0.00930 0.02679 -3.08555 -3.14119 -0.02514 -0.04789 3.06815 -1.51764 1.57319 0.59436 -2.59799 2.70432 -0.48803 2.91709 -0.22966 -0.25211 2.88432 -0.07112 3.07555 3.12087 -0.01564 -3.08149 0.04236 0.00879 3.13265 -3.12563 0.01622 0.01087 -3.13047 0.03425 -3.11109 -3.08270 0.05515 -2.22832 -0.15104 1.98071 0.88750 2.96478 -1.18666 0.00184 3.13688 -3.13620 -0.00115 -3.13977 0.00660 -0.00194 -3.13876 3.13811 -0.00547 0.00275 -3.14083 0.00302 3.14071 -3.12069 0.01701 0.00084 3.13792 -3.14101 -0.00394 0.00339 -3.13841 3.14023 -0.00156 -0.00130 3.14038 -3.14082 0.00086 -0.00784 3.13828 3.13765 0.00059 -0.00176 3.13975 3.14003 -0.00165 2.09203 -2.11381 -0.01100 -1.04976 1.02758 3.13039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000025 0.009971 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.415016e-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 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 4 31 6 32 7 12 5 6 23 7 10 8 24 9 9 13 14 11 15 12 16 17 18 25 19 26 27 28 29 20 30 21 33 19 34 35 21 22 36 37 38 39 1.4825 0.9936 1.4833 0.9938 1.3514 1.3823 1.5166 1.5475 1.114 1.4475 1.404 1.5097 1.1156 1.4859 1.421 1.411 1.4182 1.4467 1.5175 1.4459 1.4328 1.432 1.4119 1.0967 1.4088 1.0937 1.1052 1.0991 1.1071 1.4012 1.0956 1.3936 1.0943 1.4164 1.0955 1.0957 1.4371 1.5175 1.0971 1.1067 1.1066 1.1033 -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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A65 A66 A67 A68 A69 A70 A71 A72 4 6 7 1 1 1 5 5 6 4 4 7 2 2 2 4 4 8 3 3 5 6 6 9 7 7 8 5 5 11 10 10 12 3 3 11 8 8 18 9 9 19 10 10 10 27 27 28 11 11 20 12 12 21 13 13 19 14 14 18 16 16 21 17 17 20 20 20 20 37 37 38 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 31 32 12 5 6 23 6 23 23 7 10 10 4 8 24 8 24 24 5 9 9 9 13 13 8 14 14 11 15 15 12 16 16 11 17 17 18 25 25 19 26 26 27 28 29 28 29 29 20 30 30 21 33 33 19 34 34 18 35 35 21 22 22 20 36 36 37 38 39 38 39 39 108.9206 108.8296 118.2959 106.4957 111.33 108.997 113.2912 110.0413 106.6554 118.4742 121.7116 119.7574 110.0839 106.5139 109.0792 113.0463 108.0153 110.0527 122.7973 117.0587 120.1241 119.0275 120.7987 120.1102 120.2671 120.5571 119.1751 118.2221 122.6114 119.1503 118.0318 123.3874 118.5804 122.839 117.9887 119.1712 120.5026 119.3225 120.1672 120.5046 117.9332 121.5622 110.302 112.3008 111.3849 106.8183 107.142 108.6564 121.8557 119.3765 118.7673 120.6273 117.3678 122.0048 119.5279 120.2059 120.2658 120.1735 119.8688 119.9572 118.6763 121.6271 119.6966 121.0887 119.9815 118.9298 111.2208 111.1905 111.7067 106.8979 107.8108 107.7986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 31 31 31 32 32 32 12 12 7 7 1 1 6 6 23 23 1 1 1 5 5 5 23 23 23 4 4 10 10 4 4 7 7 2 2 4 4 24 24 3 3 5 5 6 6 13 13 6 6 9 9 7 7 8 8 5 5 15 15 5 5 5 11 11 11 10 10 16 16 10 10 12 12 3 3 11 11 8 8 25 25 9 9 26 26 11 11 30 30 12 12 33 33 13 13 34 34 16 16 22 22 16 16 16 21 21 1 1 1 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 22 22 22 22 22 5 6 23 4 8 24 5 9 11 17 7 10 7 10 7 10 2 8 24 2 8 24 2 8 24 3 9 3 9 11 15 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-179.9482 0.0577 -0.4529 179.8066 179.7662 0.0258 -0.1078 179.8864 179.8998 -0.1061 119.7445 -121.2458 -0.7689 -60.2633 58.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 274.2087999999998 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3.815893 2.826206 2.454452 6.238444 6.527093 5.619035 2.443522 1.408753 7.534068 7.914765 6.403266 1.416360 0.000000 6.829956 7.519124 4.246459 6.323683 4.922251 7.418980 5.061104 7.537313 6.499960 3.816181 2.477038 2.865167 8.871596 7.068565 4.378769 1.401242 2.464861 9.293546 8.476643 0.000000 7.121614 7.571852 3.693670 6.581463 5.079993 7.469513 4.800741 7.308190 6.102149 4.293288 2.847403 2.454776 8.543361 6.402466 5.234042 2.441587 1.393571 8.758907 7.783117 1.437099 0.000000 8.089709 8.855944 5.763108 7.633018 6.305164 8.801096 6.556609 9.010324 8.007116 5.083928 3.875197 4.382381 10.360620 8.582748 5.321875 2.548798 3.842827 10.808300 9.990482 1.517497 2.555154 0.000000 2.124613 2.596341 4.578293 1.114003 2.167712 2.150383 3.419201 3.464116 3.924117 2.720243 4.129290 4.844423 4.650731 5.339062 2.677308 5.159975 6.256291 5.892096 6.173032 6.484398 6.939211 7.671493 0.000000 2.642346 2.127580 5.278541 2.169661 3.488172 1.115625 3.934774 2.163016 3.415502 4.686231 5.919691 6.112711 2.675903 4.591518 5.086629 7.199626 7.503605 4.073773 4.852533 8.391075 8.505997 9.739736 2.532869 0.000000 4.458009 3.357353 5.834652 4.143999 4.982534 2.742672 4.689331 2.170087 3.443360 6.369127 7.307513 7.024908 1.096719 3.916942 7.147755 8.713274 8.240333 2.180054 3.440334 9.699117 9.467488 11.162908 4.815259 2.452583 0.000000 5.307186 5.197642 2.468445 4.922794 4.124381 4.682516 2.704262 3.428182 2.158898 5.047869 4.914185 3.761421 3.913727 1.093710 6.507877 6.187196 4.322666 3.450048 2.189460 6.537032 5.707319 8.027553 5.930324 5.532758 5.010245 0.000000 3.921518 5.848780 4.855154 3.852457 3.320520 5.370727 4.514881 6.130472 5.781931 2.165165 2.795467 4.156061 7.483517 6.929565 1.105191 2.845203 5.157953 8.396916 8.150199 4.167846 5.160473 4.934758 3.622421 5.936670 7.959130 6.985833 0.000000 2.804854 4.493314 4.924005 2.559881 2.701076 4.022780 4.135811 5.079329 5.120589 2.185515 3.482464 4.657137 6.365376 6.447581 1.099091 4.059576 5.930277 7.470446 7.501038 5.458432 6.251925 6.408792 2.021225 4.427134 6.659123 6.774316 1.769849 0.000000 4.363174 5.028211 4.930543 3.701620 3.257791 5.002730 4.514955 5.968376 5.760104 2.180256 2.927176 4.282270 7.341033 7.017469 1.107100 3.041762 5.326738 8.360589 8.214283 4.382206 5.363818 5.157018 3.134653 5.634816 7.738224 7.162069 1.779995 1.792251 0.000000 5.696155 6.712778 4.662661 5.248427 4.166244 6.568945 4.913588 7.087598 6.386564 2.777977 2.189384 3.469006 8.492710 7.320992 2.615329 1.095596 3.924866 9.212138 8.687301 2.154401 3.433404 2.744383 5.118567 7.387565 9.139145 7.089660 2.297820 3.692224 2.489388 0.000000 0.993648 3.914445 5.328832 2.034806 3.270468 2.593538 4.082451 3.360979 4.040868 4.117338 5.421808 5.882013 4.120716 5.208854 4.194532 6.545294 7.276681 5.268003 5.728835 7.802628 8.106254 9.044247 2.453202 2.296476 4.165248 5.929185 4.696715 3.389464 5.044294 6.586992 0.000000 3.934762 0.993757 5.179223 2.631427 3.434008 2.034506 4.055569 3.269373 4.062825 4.265353 5.382432 5.727137 4.117487 5.340805 4.573739 6.488364 7.038723 5.385358 5.894040 7.650508 7.875964 8.893082 2.307129 2.403718 4.078985 6.086918 5.646273 4.160729 4.649688 6.606840 3.993530 0.000000 6.863743 6.950074 2.595726 6.292798 4.821505 6.801063 3.943400 6.231289 4.868637 4.643495 3.458450 2.165394 7.258376 4.762440 5.990644 3.923331 1.094336 7.188536 6.046095 3.469085 2.180853 4.734728 6.924930 7.866079 8.281244 3.894230 6.158794 6.816215 6.318520 5.018921 7.794271 7.505920 0.000000 6.118360 5.272097 6.159474 5.922988 6.269999 4.717139 5.421856 3.443099 3.936091 7.648537 8.227815 7.523488 2.179493 3.442009 8.735979 9.655641 8.451625 1.095540 2.184128 10.377940 9.811483 11.893785 6.817035 4.775089 2.514283 4.360213 9.439570 8.456796 9.400500 10.303919 6.037269 6.175666 8.172229 0.000000 6.455487 5.971698 4.888840 6.217769 5.950968 5.429921 4.693699 3.921900 3.445292 7.139002 7.282878 6.239895 3.437328 2.173148 8.484967 8.624058 6.834930 2.180944 1.095696 9.052970 8.223497 10.549705 7.247172 5.929915 4.347811 2.526969 9.049606 8.506971 9.170947 9.461987 6.743088 6.953780 6.320433 2.515667 0.000000 8.182764 8.566477 4.572693 7.656654 6.148299 8.496568 5.768696 8.253171 6.993027 5.390338 3.944411 3.449516 9.437262 7.142955 6.303128 3.429959 2.161836 9.547636 8.484079 2.189539 1.097055 2.743032 8.029798 9.545859 10.394672 6.345337 6.177499 7.333106 6.390394 4.331018 9.168885 8.896144 2.521877 10.572441 8.817272 0.000000 8.871181 9.238628 6.235164 8.272483 6.924812 9.340333 7.096298 9.535540 8.519141 5.755227 4.518249 4.884718 10.870582 9.051003 6.046001 3.278267 4.192666 11.289578 10.447142 2.177929 2.874399 1.106706 8.276441 10.319510 11.679133 8.466725 5.790580 7.142697 5.738236 3.510126 9.820064 9.270496 4.970895 12.367005 10.975703 2.800816 0.000000 8.601026 9.659170 6.235149 8.290903 6.943104 9.484880 7.106036 9.594878 8.521282 5.764888 4.525509 4.886008 10.914104 8.985771 6.036675 3.286354 4.185817 11.276695 10.382908 2.177503 2.863659 1.106646 8.415042 10.411383 11.757375 8.349440 5.515497 7.095202 6.008101 3.524878 9.568008 9.749837 4.960885 12.349694 10.870823 2.780834 1.778045 0.000000 8.018570 8.927976 6.282602 7.604382 6.408926 8.869818 6.891787 9.250480 8.372967 5.077066 4.096888 4.913091 10.636322 9.093135 4.992484 2.665702 4.644320 11.208008 10.498870 2.181418 3.482058 1.103317 7.504691 9.739450 11.363835 8.640758 4.508973 6.045150 4.724706 2.397251 8.931912 8.849353 5.621883 12.302098 11.137871 3.817602 1.785800 1.785613 0.000000 0.5750554 0.1821079 0.1485448 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12159 LenP2D= 39094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.824545352856 -937.927171757953 -0.102626405097 -938.150975631073 -0.223803873119 -938.167203215276 -0.016227584203 -938.176762165404 -0.009558950128 -938.179852065737 -0.003089900333 -938.179868424997 -0.000016359260 -938.179889830596 -0.000021405599 -938.179891895224 -0.000002064628 -938.179840198449 0.000051696775 -938.179840521805 -0.000000323356 -938.179840516192 0.000000005613 -938.179840764013 -0.000000247821 -938.179840777634 -0.000000013622 -938.179840779147 -0.000000001512 -938.179840779162 -0.000000000015 -938.179840779171 -0.000000000010 -938.179840779 17 9.350408910981e+02 -5.643023639828e+03 2.041398354485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 2818572288 MDV= 2293946252 LenX= 2293946252 LenY= 2293881295 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42087973e-01 -1.67514083e+00 -3.66674326e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009936801 0.004349700 -0.029704147 0.001236478 0.012426151 0.028905079 0.032422450 0.012930794 -0.001223929 0.007068944 0.012234895 0.012550457 -0.010346031 -0.023865233 0.001416390 -0.002001599 0.013583575 -0.012289408 0.004207441 0.036072928 0.002607948 0.001800964 -0.008603462 0.000291177 0.001662054 -0.001974535 -0.000599655 0.020175730 -0.030466454 -0.005402026 -0.012577219 -0.016922430 -0.000810529 0.001475751 0.001063467 -0.000006940 -0.001318749 -0.008735633 -0.000041127 -0.005428409 0.010605065 -0.001962325 -0.003311481 -0.007132611 -0.007025998 -0.013709454 0.002983677 0.002057654 -0.022859707 0.030209890 0.001665148 0.015197995 0.000846490 0.001252181 -0.004708546 0.009640389 -0.001633474 -0.009652277 -0.021588181 0.000897937 0.020104000 0.025404766 0.000192077 -0.008049858 -0.001035844 0.003343492 -0.005209992 -0.007560749 0.009661448 0.006826588 -0.007195111 -0.009910253 0.002865337 -0.006047131 0.001194577 -0.007525313 -0.001347824 0.000457956 -0.008072198 0.000957156 0.000848706 0.007934816 -0.000422867 0.000597502 -0.004305028 -0.004873404 0.005863755 0.001252953 -0.006022489 -0.000297735 0.012808106 -0.012464390 -0.007005974 -0.003549329 -0.016626634 0.009036490 0.005458214 0.002834824 0.000176614 0.006708544 0.001485511 -0.000042434 0.001034046 0.006205781 -0.001303571 -0.004925491 0.003664447 0.000564227 -0.003844438 0.004346108 0.000292122 -0.005767738 -0.002724261 -0.005693505 -0.003140753 -0.006236372 0.001080095 0.036072928 0.010783783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.202714825291 -938.202899923229 -0.000185097939 -938.202898845717 0.000001077512 -938.202894254252 0.000004591466 -938.202894694695 -0.000000440444 -938.202894521839 0.000000172856 -938.202894761712 -0.000000239873 -938.202894769808 -0.000000008095 -938.202894770120 -0.000000000312 -938.202894770185 -0.000000000065 -938.202894770160 0.000000000025 -938.202894770 11 9.335430330638e+02 -5.594974795838e+03 2.018291949417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 2818572288 MDV= 2293946252 LenX= 2293946252 LenY= 2293881295 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770327 -18.767869 -13.987306 -9.967381 -9.966129 -9.942342 -9.935360 -9.930878 -9.919940 -9.918124 -9.917356 -9.912144 -9.910732 -9.906718 -9.905132 -9.904814 -9.904320 -9.902674 -9.902445 -9.899141 -9.896081 -9.895604 -0.942054 -0.928647 -0.862877 -0.785173 -0.772550 -0.753896 -0.720045 -0.700928 -0.679364 -0.674942 -0.655509 -0.642698 -0.620945 -0.592361 -0.570751 -0.555113 -0.537396 -0.518831 -0.511893 -0.477628 -0.475802 -0.466972 -0.453067 -0.436218 -0.429561 -0.423995 -0.399159 -0.393608 -0.389071 -0.386968 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13241 0.85936 0.95022 0.92240 1.14698 1.24925 1.02373 0.35924 0.44899 0.32773 1.13242 0.85936 0.95143 0.92072 1.32809 1.09494 0.99462 0.51130 0.32812 0.29605 1.15972 0.83026 0.88113 0.77802 0.94073 1.14427 0.84614 -0.07886 0.26117 0.28631 1.17443 0.81386 0.73040 0.71244 0.90126 0.92594 0.72591 0.14753 0.21760 0.05007 1.17431 0.81372 0.74889 0.42782 0.91332 0.89713 0.79746 -0.16368 -0.16612 0.19961 1.17443 0.81387 0.72984 0.72148 0.91237 0.92924 0.71152 0.17348 0.21103 0.06413 1.17436 0.81365 0.76256 0.45789 0.91147 0.89925 0.76431 -0.03166 0.19402 0.22111 1.17432 0.81378 0.75416 0.40581 0.93003 0.88392 0.79195 -0.17626 -0.17837 0.14025 1.17433 0.81370 0.75407 0.47366 0.90627 0.92470 0.78051 -0.12057 -0.13429 0.18635 1.17441 0.81375 0.75425 0.44606 0.92860 0.90344 0.73619 -0.08810 -0.09645 0.21100 1.17431 0.81376 0.75081 0.45970 0.92230 0.91270 0.78371 -0.13589 -0.18150 0.21321 1.17436 0.81377 0.76351 0.41091 0.87769 0.92729 0.78143 0.06930 0.06699 0.21454 1.17438 0.81399 0.75251 0.55822 0.92759 0.92383 0.76586 0.12402 0.12748 0.25265 1.17438 0.81396 0.75463 0.56024 0.94380 0.92318 0.74544 0.09849 0.14791 0.22358 1.17416 0.81427 0.72015 0.74037 0.93845 0.87923 0.92446 0.25936 0.17777 0.21217 1.17434 0.81389 0.74618 0.59706 0.91341 0.93646 0.77549 0.15989 0.20726 0.26686 1.17439 0.81396 0.75522 0.54522 0.92505 0.94014 0.74563 0.01055 0.19226 0.23277 1.17441 0.81413 0.75509 0.53400 0.93755 0.90810 0.75767 0.12962 0.00050 0.23593 1.17441 0.81411 0.75405 0.53886 0.91714 0.93047 0.75716 -0.03032 0.14253 0.24131 1.17442 0.81396 0.75674 0.40161 0.90553 0.91549 0.74919 -0.11014 -0.25986 0.20579 1.17439 0.81403 0.75131 0.57516 0.93371 0.91836 0.75891 0.11174 0.06670 0.24954 1.17419 0.81431 0.72307 0.73507 0.87548 0.93249 0.92456 0.15746 0.25523 0.22811 0.51692 0.28809 0.51544 0.27915 0.51637 0.24987 0.51091 0.20631 0.50764 0.24732 0.51352 0.22437 0.50725 0.25745 0.51840 0.23538 0.48904 0.17570 0.49015 0.17572 0.51287 0.22429 0.51612 0.25687 0.51613 0.25514 0.51553 0.24977 0.50743 0.26092 0.50748 0.26104 0.51164 0.26307 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 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.420325 -0.417059 -0.048886 -0.399442 0.357547 -0.441380 -0.166980 0.460411 0.241270 0.216850 0.286880 -0.099779 -0.420524 -0.385609 -0.840389 -0.590846 -0.335201 -0.247006 -0.239712 0.447280 -0.353856 -0.819966 0.194996 0.205412 0.233768 0.282784 0.245048 0.262114 0.235298 0.246222 0.335264 0.334131 0.262831 0.227005 0.228732 0.234701 0.231649 0.231480 0.225286 0.00000 -3.33061384e-01 -1.47366358e+00 -4.81625382e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8466 -3.7457 -0.0122 3.8402 -101.9412 -106.9456 -138.3544 -5.7126 -4.4800 -4.2814 13.8058 8.8015 -22.6073 -5.7126 -4.4800 -4.2814 -9.2121 -6.0969 1.3288 32.3797 4.8492 -17.2066 -5.7095 -2.3147 6.0414 -3.7750 -6449.6365 -1914.5938 -439.3639 -58.7846 -59.7327 -82.0139 -34.9963 4.8189 -9.6040 -1350.2744 -1385.5611 -410.7839 19.5767 -15.2987 -28.6016 0 -938.2028948 7.394E-9 5.558E-5 10.264311,6.5436752,-16.8079862,-4.2472119,-3.3307687,-3.1831505 C01 [X(C19H17N1O2)] -0.3330614 -1.4736636 -0.0048163 @ -0.000026694 -0.000098693 0.000017984 -0.000021228 0.000025859 0.000033451 -0.000058866 0.000002092 0.000003019 0.000020482 0.000019395 -0.000009170 0.000090056 0.000103470 0.000041698 0.000017700 -0.000012115 -0.000000336 0.000002547 -0.000114859 0.000002672 0.000021082 -0.000012576 -0.000007765 -0.000010967 0.000106505 -0.000036516 -0.000111586 0.000020791 0.000005984 -0.000107264 -0.000222197 -0.000033699 0.000108451 0.000250434 0.000009640 -0.000031986 -0.000057609 0.000011442 -0.000078491 -0.000079015 0.000012858 -0.000003399 -0.000005227 -0.000011973 0.000112091 -0.000037842 0.000004982 0.000118336 -0.000055634 0.000002072 -0.000005469 0.000069710 -0.000019642 0.000077773 -0.000008083 -0.000002589 -0.000010488 0.000210725 0.000023477 -0.000088420 -0.000125286 -0.000017073 -0.000059033 -0.000028470 -0.000038218 0.000000477 0.000020275 0.000007033 0.000002991 -0.000011747 -0.000013402 0.000005336 0.000002003 0.000001274 0.000012148 0.000017594 -0.000008435 -0.000017057 -0.000017324 0.000023405 -0.000004042 0.000002924 -0.000019924 0.000005538 -0.000004413 0.000018342 -0.000009538 -0.000008565 -0.000008494 0.000035822 0.000051165 -0.000017652 0.000015235 -0.000019078 0.000012086 -0.000035548 0.000014710 -0.000003535 0.000006311 -0.000004078 -0.000001177 -0.000015668 0.000008880 -0.000014005 0.000018291 0.000024757 -0.000001170 0.000008741 -0.000002711 0.000013193 0.000005163 -0.000011158 0.000008009 0.000011173 -0.000014608 0.000012154 274.2087999999998 AuxInfo=1/0/N:22,15,19,18,14,13,21,17,16,20,10,9,8,11,12,5,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39OON2CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s3s5;s6;s7s8;s5;s10;s3s11;s8;s9;s10;s11;s12;s13;s14s18;s16;s17s20;s20;s4;s6;s13;s14;s15;s15;s15;s16;s1;s2;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000154751 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,15,19,18,14,13,21,17,16,20,10,9,8,11,12,5,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39OON2CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s3s5;s6;s7s8;s5;s10;s3s11;s8;s9;s10;s11;s12;s13;s14s18;s16;s17s20;s20;s4;s6;s13;s14;s15;s15;s15;s16;s1;s2;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3145.inp" -scrdir="/scratch/" chk=000154751-Freq.chk nprocshared=8 mem=21GB #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 000154751 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000056 0.037293 0.006362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.457223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.9369439019 254 596 254 77 77 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 39 39 39 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 0 0 274.2087999999998 AuxInfo=1/0/N:22,15,19,18,14,13,21,17,16,20,10,9,8,11,12,5,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39OON2CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s3s5;s6;s7s8;s5;s10;s3s11;s8;s9;s10;s11;s12;s13;s14s18;s16;s17s20;s20;s4;s6;s13;s14;s15;s15;s15;s16;s1;s2;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786195 0.000000 4.457036 4.563861 0.000000 1.482493 2.484267 3.810635 0.000000 2.403038 3.132063 2.457821 1.516580 0.000000 2.502338 1.483293 4.230452 1.547550 2.559481 0.000000 3.278727 3.425429 1.351448 2.547247 1.447492 2.904169 0.000000 3.155492 2.398376 3.710802 2.550123 2.945135 1.509650 2.521034 0.000000 3.506162 3.201426 2.421003 2.916685 2.542041 2.525897 1.485888 1.421007 0.000000 3.201526 4.196822 2.877714 2.551391 1.403973 3.833663 2.466513 4.347257 3.823337 0.000000 4.458886 5.202991 2.483749 3.860542 2.446480 4.963538 2.807254 5.169338 4.292731 1.446742 0.000000 4.926953 5.308447 1.382310 4.304490 2.790788 5.071137 2.346968 4.860171 3.694529 2.479873 1.445879 0.000000 4.175342 3.246598 4.868712 3.808570 4.348761 2.539919 3.814518 1.410974 2.453934 5.752381 6.544515 6.119913 0.000000 4.715023 4.411577 2.835325 4.311858 3.823829 3.825102 2.522301 2.448577 1.418239 4.973863 5.147896 4.211499 2.820330 0.000000 3.435987 4.810525 4.393622 3.019163 2.563247 4.473412 3.880949 5.341304 5.102652 1.517465 2.556269 3.869437 6.710185 6.347297 0.000000 5.595987 6.437922 3.762226 5.084463 3.784869 6.284895 4.236765 6.588981 5.721430 2.535246 1.432817 2.475011 7.971571 6.521001 2.977988 0.000000 6.313212 6.600462 2.412317 5.735908 4.222707 6.446253 3.645102 6.106369 4.831627 3.789633 2.481844 1.431987 7.276376 5.033196 5.037349 2.829320 0.000000 5.228584 4.449171 5.088853 4.957747 5.201979 3.837239 4.326344 2.450871 2.840555 6.570986 7.132487 6.444637 1.411927 2.448759 7.695306 8.560483 7.411421 0.000000 5.450953 4.920643 4.240692 5.155697 4.985191 4.334414 3.815893 2.826206 2.454452 6.238444 6.527092 5.619034 2.443522 1.408753 7.534067 7.914764 6.403266 1.416360 0.000000 6.829956 7.519123 4.246459 6.323683 4.922252 7.418980 5.061104 7.537313 6.499960 3.816181 2.477038 2.865166 8.871596 7.068564 4.378769 1.401242 2.464860 9.293546 8.476643 0.000000 7.121614 7.571851 3.693670 6.581463 5.079993 7.469513 4.800740 7.308189 6.102148 4.293288 2.847403 2.454775 8.543361 6.402466 5.234042 2.441586 1.393570 8.758907 7.783117 1.437099 0.000000 8.089708 8.855944 5.763109 7.633017 6.305164 8.801096 6.556608 9.010323 8.007116 5.083928 3.875197 4.382381 10.360620 8.582747 5.321875 2.548798 3.842826 10.808299 9.990481 1.517497 2.555154 0.000000 2.124613 2.596342 4.578293 1.114004 2.167713 2.150384 3.419201 3.464116 3.924117 2.720244 4.129290 4.844424 4.650731 5.339062 2.677307 5.159975 6.256292 5.892096 6.173032 6.484398 6.939211 7.671493 0.000000 2.642345 2.127581 5.278541 2.169661 3.488172 1.115625 3.934774 2.163016 3.415502 4.686230 5.919690 6.112711 2.675903 4.591519 5.086628 7.199626 7.503605 4.073773 4.852533 8.391075 8.505997 9.739736 2.532869 0.000000 4.458010 3.357354 5.834652 4.144000 4.982534 2.742673 4.689332 2.170088 3.443360 6.369127 7.307514 7.024908 1.096719 3.916942 7.147755 8.713274 8.240334 2.180053 3.440333 9.699117 9.467488 11.162908 4.815260 2.452584 0.000000 5.307185 5.197641 2.468444 4.922793 4.124381 4.682516 2.704262 3.428181 2.158897 5.047868 4.914185 3.761421 3.913726 1.093709 6.507876 6.187195 4.322666 3.450048 2.189460 6.537031 5.707318 8.027552 5.930324 5.532758 5.010244 0.000000 3.921519 5.848781 4.855154 3.852457 3.320521 5.370727 4.514881 6.130472 5.781931 2.165165 2.795468 4.156061 7.483517 6.929565 1.105192 2.845204 5.157953 8.396916 8.150199 4.167846 5.160474 4.934758 3.622421 5.936670 7.959131 6.985832 0.000000 2.804854 4.493314 4.924005 2.559881 2.701076 4.022781 4.135811 5.079329 5.120590 2.185516 3.482464 4.657137 6.365376 6.447582 1.099091 4.059576 5.930277 7.470446 7.501038 5.458433 6.251925 6.408792 2.021225 4.427133 6.659124 6.774316 1.769849 0.000000 4.363174 5.028211 4.930544 3.701620 3.257792 5.002730 4.514954 5.968376 5.760105 2.180256 2.927176 4.282271 7.341032 7.017469 1.107099 3.041763 5.326738 8.360589 8.214283 4.382207 5.363818 5.157018 3.134653 5.634815 7.738225 7.162068 1.779995 1.792250 0.000000 5.696154 6.712778 4.662662 5.248426 4.166244 6.568946 4.913587 7.087598 6.386564 2.777977 2.189384 3.469006 8.492710 7.320992 2.615329 1.095596 3.924865 9.212138 8.687300 2.154401 3.433404 2.744383 5.118567 7.387565 9.139145 7.089660 2.297819 3.692223 2.489389 0.000000 0.993647 3.914445 5.328832 2.034805 3.270467 2.593538 4.082450 3.360979 4.040868 4.117338 5.421808 5.882013 4.120715 5.208854 4.194531 6.545294 7.276681 5.268002 5.728834 7.802628 8.106253 9.044246 2.453202 2.296476 4.165248 5.929184 4.696714 3.389464 5.044293 6.586991 0.000000 3.934762 0.993758 5.179224 2.631427 3.434008 2.034506 4.055569 3.269374 4.062826 4.265353 5.382433 5.727137 4.117487 5.340805 4.573739 6.488365 7.038723 5.385358 5.894040 7.650508 7.875964 8.893082 2.307129 2.403717 4.078986 6.086917 5.646273 4.160729 4.649688 6.606841 3.993529 0.000000 6.863743 6.950074 2.595726 6.292798 4.821505 6.801063 3.943400 6.231289 4.868637 4.643495 3.458450 2.165394 7.258376 4.762441 5.990644 3.923331 1.094336 7.188536 6.046095 3.469085 2.180852 4.734727 6.924930 7.866079 8.281244 3.894230 6.158794 6.816215 6.318520 5.018921 7.794270 7.505921 0.000000 6.118360 5.272097 6.159473 5.922988 6.269999 4.717139 5.421857 3.443100 3.936092 7.648537 8.227815 7.523488 2.179493 3.442010 8.735979 9.655642 8.451625 1.095541 2.184128 10.377940 9.811483 11.893784 6.817036 4.775090 2.514283 4.360213 9.439570 8.456797 9.400500 10.303919 6.037269 6.175666 8.172230 0.000000 6.455487 5.971697 4.888839 6.217769 5.950968 5.429920 4.693699 3.921900 3.445291 7.139002 7.282877 6.239895 3.437329 2.173148 8.484967 8.624058 6.834930 2.180944 1.095696 9.052969 8.223496 10.549704 7.247172 5.929915 4.347811 2.526969 9.049606 8.506971 9.170947 9.461986 6.743087 6.953780 6.320433 2.515667 0.000000 8.182765 8.566477 4.572694 7.656654 6.148300 8.496569 5.768696 8.253171 6.993027 5.390338 3.944411 3.449516 9.437262 7.142956 6.303128 3.429959 2.161837 9.547636 8.484079 2.189539 1.097056 2.743032 8.029798 9.545859 10.394672 6.345338 6.177499 7.333106 6.390395 4.331019 9.168884 8.896144 2.521877 10.572442 8.817272 0.000000 8.871181 9.238627 6.235164 8.272483 6.924812 9.340333 7.096298 9.535540 8.519141 5.755227 4.518249 4.884717 10.870581 9.051003 6.046001 3.278267 4.192666 11.289577 10.447141 2.177929 2.874399 1.106707 8.276441 10.319510 11.679133 8.466724 5.790579 7.142696 5.738237 3.510126 9.820063 9.270496 4.970894 12.367005 10.975702 2.800816 0.000000 8.601026 9.659170 6.235149 8.290902 6.943105 9.484881 7.106036 9.594878 8.521282 5.764888 4.525508 4.886008 10.914103 8.985771 6.036675 3.286353 4.185817 11.276695 10.382907 2.177503 2.863660 1.106646 8.415042 10.411382 11.757375 8.349440 5.515497 7.095202 6.008102 3.524879 9.568008 9.749837 4.960885 12.349694 10.870822 2.780833 1.778045 0.000000 8.018570 8.927976 6.282602 7.604382 6.408926 8.869818 6.891787 9.250480 8.372967 5.077066 4.096888 4.913091 10.636321 9.093134 4.992484 2.665702 4.644319 11.208008 10.498870 2.181418 3.482059 1.103317 7.504691 9.739450 11.363835 8.640757 4.508973 6.045150 4.724707 2.397251 8.931911 8.849353 5.621882 12.302098 11.137871 3.817601 1.785800 1.785613 0.000000 C19H17NO2 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 0 0 274.2087999999998 AuxInfo=1/0/N:22,15,19,18,14,13,21,17,16,20,10,9,8,11,12,5,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39OON2CC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s3s5;s6;s7s8;s5;s10;s3s11;s8;s9;s10;s11;s12;s13;s14s18;s16;s17s20;s20;s4;s6;s13;s14;s15;s15;s15;s16;s1;s2;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5750554 0.1821079 0.1485448 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= 13861 NPrTT= 71389 LenC2= 12159 LenP2D= 39094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.874213225242 -937.956624748908 -0.082411523666 -938.170393949751 -0.213769200843 -938.189089509972 -0.018695560221 -938.199410093980 -0.010320584007 -938.202844652595 -0.003434558615 -938.202879025774 -0.000034373179 -938.202891157395 -0.000012131621 -938.202893768309 -0.000002610914 -938.202891078380 0.000002689929 -938.202891269878 -0.000000191499 -938.202891360819 -0.000000090940 -938.202891604759 -0.000000243940 -938.202891629446 -0.000000024687 -938.202891630882 -0.000000001436 -938.202891630930 -0.000000000048 -938.202891630968 -0.000000000039 -938.202891631 17 9.335430520295e+02 -5.594974869071e+03 2.018291981509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917017. IVT= 216152 IEndB= 216152 NGot= 2818572288 MDV= 2293945832 LenX= 2293945832 LenY= 2293880875 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712465. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.03D+03 1.70D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.67D+02 2.41D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.04D-01 6.91D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.70D-04 1.48D-03. 85 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.48D-08 1.96D-05. 10 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.21D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.80D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.089 0.700 230.048 7.156 4.276 112.612 702.815 -17.804 479.816 14.909 9.975 190.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3004.400S Fri Sep 1 01:52:08 2017 -18.77033 -18.76787 -13.98731 -9.96738 -9.96613 -9.94234 -9.93536 -9.93088 -9.91994 -9.91812 -9.91736 -9.91214 -9.91073 -9.90672 -9.90513 -9.90481 -9.90432 -9.90267 -9.90245 -9.89914 -9.89608 -9.89560 -0.94205 -0.92865 -0.86288 -0.78517 -0.77255 -0.75390 -0.72004 -0.70093 -0.67936 -0.67494 -0.65551 -0.64270 -0.62095 -0.59236 -0.57075 -0.55511 -0.53740 -0.51883 -0.51189 -0.47763 -0.47580 -0.46697 -0.45307 -0.43622 -0.42956 -0.42400 -0.39916 -0.39361 -0.38907 -0.38697 -0.38155 -0.37462 -0.37225 -0.36485 -0.35822 -0.35370 -0.34983 -0.33993 -0.33936 -0.32418 -0.32361 -0.31170 -0.30439 -0.30038 -0.29304 -0.29206 -0.27669 -0.25903 -0.24232 -0.23567 -0.22407 -0.22116 -0.21077 -0.19812 -0.19441 -0.08375 -0.06476 -0.03737 -0.02025 -0.00789 0.02430 0.03568 0.05241 0.07886 0.09283 0.09646 0.10544 0.10645 0.11316 0.12575 0.12961 0.13273 0.13498 0.13639 0.14061 0.14256 0.14999 0.15315 0.15761 0.16677 0.16992 0.17497 0.17895 0.18685 0.19286 0.19680 0.20902 0.21232 0.22237 0.22710 0.23278 0.24300 0.24743 0.25107 0.25715 0.26600 0.26797 0.27426 0.27989 0.28352 0.28976 0.29373 0.30013 0.30721 0.31693 0.32095 0.32807 0.33242 0.33896 0.34048 0.34539 0.35231 0.36451 0.36648 0.36974 0.37329 0.37591 0.37822 0.38291 0.38630 0.39040 0.39623 0.40497 0.40976 0.41552 0.42164 0.42457 0.42723 0.43019 0.43916 0.44483 0.44838 0.46518 0.48500 0.48902 0.49680 0.49904 0.50818 0.51269 0.53043 0.55195 0.56041 0.56138 0.56624 0.57664 0.58972 0.59318 0.61011 0.61704 0.62757 0.64239 0.64463 0.65467 0.65954 0.68232 0.69384 0.69880 0.72053 0.72449 0.73652 0.76433 0.78106 0.80030 0.80424 0.81825 0.84503 0.85839 0.86489 0.87665 0.88505 0.88980 0.91120 0.93106 0.94919 0.96061 0.97871 0.98085 0.99520 1.00845 1.01996 1.02096 1.02718 1.04572 1.06080 1.06972 1.08750 1.09783 1.10555 1.12519 1.13481 1.14620 1.15360 1.18726 1.19138 1.19650 1.22660 1.23760 1.26818 1.27930 1.28980 1.31456 1.33345 1.33826 1.38270 1.39565 1.45484 1.48498 1.54165 1.71910 1.75940 22.28128 22.43530 22.49564 22.54729 22.57617 22.58689 22.60414 22.61953 22.62821 22.64255 22.66766 22.67461 22.70372 22.71086 22.72659 22.74600 22.78840 22.80717 22.83774 31.59278 41.50584 41.52634 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 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.420331 -0.417061 -0.048878 -0.399421 0.357486 -0.441391 -0.166961 0.460407 0.241253 0.216889 0.286883 -0.099776 -0.420515 -0.385596 -0.840398 -0.590846 -0.335197 -0.247009 -0.239705 0.447265 -0.353849 -0.819956 0.194996 0.205415 0.233764 0.282784 0.245050 0.262112 0.235300 0.246216 0.335263 0.334130 0.262831 0.227005 0.228731 0.234700 0.231649 0.231480 0.225284 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 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.085068 -0.082931 -0.048878 -0.204425 0.357486 -0.235976 -0.166961 0.460407 0.241253 0.216889 0.286883 -0.099776 -0.186751 -0.102812 -0.097937 -0.344630 -0.072367 -0.020004 -0.010974 0.447265 -0.119149 -0.131543 0.00000 3.21167227e-01 1.47622869e+00 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