Gaussian 09 GINC-KIMIK2023 CBGUSER 000265070 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,13,12,16,19,8,9,7,17,18,6,5,14,15,11,3,4,10,2,1/E:(1,2)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s4;s1;;s7;s8s12;s10;s10;s9;s11s14;s11s15;s11s16;s1;s1;s5;s6;s7;s8;s9;s12;s14;s15;s13;s17;s18;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12067.inp" -scrdir="/scratch/" chk=000265070.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265070 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 14 12 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 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 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 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 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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 10 20 21 3 4 7 6 8 5 9 6 22 23 12 24 13 25 16 26 14 15 17 18 19 13 27 30 17 28 18 29 19 33 31 32 34 35 36 37 38 39 40 1.4257 1.4893 1.4894 1.4359 1.484 1.3835 1.4761 1.3838 1.4885 1.3448 1.3543 1.0754 1.0749 1.4095 1.0865 1.4091 1.0865 1.4575 1.0953 1.4146 1.4161 1.4056 1.4078 1.4652 1.3935 1.0886 1.0887 1.3916 1.0876 1.3901 1.0877 1.3459 1.0924 1.0906 1.0904 1.0943 1.1046 1.1023 1.1011 1.1023 1.1046 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 20 3 3 4 2 2 6 2 2 5 4 4 6 3 3 5 2 2 12 3 3 13 4 4 16 1 1 14 17 17 18 7 7 13 8 8 12 10 10 17 10 10 18 9 9 19 11 11 14 11 11 15 11 11 16 1 1 1 35 35 36 1 1 1 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 4 7 7 6 8 8 5 9 9 6 22 22 5 23 23 12 24 24 13 25 25 16 26 26 14 15 15 18 19 19 13 27 27 12 30 30 17 28 28 18 29 29 19 33 33 14 31 31 15 32 32 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4693 116.4606 111.4413 107.5985 120.5428 131.8587 107.7792 120.8076 131.4131 105.1105 126.4763 128.4132 110.3794 121.889 127.7315 109.1324 122.6895 128.1781 118.3186 121.4364 120.2449 118.2111 121.3272 120.4618 124.3434 119.5262 116.1304 120.6884 120.5737 118.4225 118.3874 122.0399 119.5704 121.0799 119.0986 119.8215 121.04 119.1357 119.8243 120.4886 120.4388 119.0658 120.458 120.3819 119.1533 122.3841 116.4045 121.2102 121.1146 119.654 119.2297 121.1223 119.6287 119.2466 124.3204 114.8558 120.8213 109.5055 109.4323 113.7968 106.7684 108.5527 108.5432 109.4378 109.5144 113.7881 106.7734 108.5367 108.5492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 10 10 10 21 21 21 10 10 10 20 20 20 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 5 5 4 4 22 22 2 2 24 24 3 3 25 25 4 4 26 26 1 1 15 15 1 1 14 14 18 18 19 19 17 17 19 19 17 17 18 18 7 7 27 27 10 10 28 28 10 10 29 29 9 9 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 14 15 14 15 35 36 37 35 36 37 38 39 40 38 39 40 6 8 6 8 5 9 5 9 12 24 12 24 5 23 5 23 13 25 13 25 6 22 6 22 16 26 16 26 3 23 3 23 13 27 13 27 12 30 12 30 19 33 19 33 17 28 17 28 18 29 18 29 14 31 14 31 15 32 15 32 16 34 16 34 8 30 8 30 11 31 11 31 11 32 11 32 11 34 11 34 25.5815 -160.9683 160.3272 -26.2225 -57.0993 -173.8125 64.5772 165.9879 49.2747 -72.3356 173.8612 57.1337 -64.5389 -49.2219 -165.9494 72.3781 -0.0149 179.985 -179.9922 0.0077 0.0068 179.9567 179.9805 -0.0696 -0.0083 179.9812 -179.9792 0.0103 0.0182 -179.9647 -179.9817 0.0355 -0.002 180.0 179.9979 -0.0002 0.0046 179.9041 -179.944 -0.0444 179.8887 -0.0953 -0.1731 179.8429 -0.0139 179.9677 -179.9061 0.0756 0.0035 179.9978 -179.9861 0.0083 -0.0029 -179.9987 179.9952 -0.0007 177.5269 -2.0976 -2.4886 177.8869 173.4588 -5.577 -0.1297 -179.1655 -173.1599 5.8868 0.4362 179.4829 -0.6396 178.8859 179.9124 -0.5621 0.9503 -179.6052 -179.5877 -0.1433 -28.8363 151.7346 151.7221 -27.707 0.0022 179.998 -179.9921 0.0037 0.2422 -179.2853 179.2912 -0.2363 -0.8617 179.6918 -179.92 0.6335 179.7843 -0.8189 -0.6089 178.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10462 LenP2D= 33121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00505 0.00679 0.00769 0.01304 0.01336 0.01366 0.01498 0.01686 0.01731 0.01764 0.01778 0.01790 0.02005 0.02022 0.02024 0.02029 0.02050 0.02068 0.02075 0.02080 0.02084 0.02101 0.02106 0.02115 0.02131 0.02135 0.02137 0.02188 0.02209 0.02774 0.02821 0.03617 0.06943 0.06960 0.07208 0.07254 0.14190 0.15945 0.15977 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16021 0.16036 0.16104 0.16320 0.16512 0.21934 0.22000 0.22014 0.22088 0.22330 0.22551 0.22831 0.22937 0.23735 0.24511 0.24760 0.24946 0.25009 0.25058 0.25259 0.25827 0.31926 0.32811 0.32970 0.33201 0.33415 0.33425 0.33526 0.33563 0.33572 0.34194 0.34341 0.34357 0.34652 0.34765 0.34801 0.34847 0.34966 0.35000 0.35093 0.35201 0.35220 0.35516 0.36255 0.36591 0.36917 0.37061 0.37439 0.40494 0.41085 0.41454 0.42295 0.43329 0.43921 0.45085 0.45487 0.45711 0.47038 0.47261 0.49474 0.51700 0.55936 0.56546 RFO step: Lambda=-2.63044028D-07. 1 2 0.00094857 0.00000064 0.00000851 0.00000850 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.63731 2.77684 2.77648 2.72020 2.79949 2.66182 2.78044 2.66456 2.78341 2.62663 2.61941 2.06291 2.06493 2.68069 2.07264 2.67974 2.07146 2.71708 2.08050 2.71389 2.70853 2.70091 2.69817 2.75267 2.68005 2.07117 2.07145 2.64526 2.06653 2.64916 2.06614 2.61737 2.07421 2.07066 2.07419 2.08160 2.09531 2.08076 2.09508 2.08082 2.09517 2.09560 2.09781 2.09605 2.08930 1.87888 2.09926 2.30505 1.87986 2.10451 2.29882 1.85168 2.19995 2.23155 1.91221 2.17625 2.19473 1.90215 2.17688 2.20416 2.07605 2.11557 2.09157 2.07286 2.11019 2.10014 2.20079 2.05446 2.02794 2.11569 2.11937 2.04813 2.03472 2.16010 2.08836 2.10687 2.08955 2.08677 2.10683 2.09081 2.08555 2.11370 2.09677 2.07272 2.10669 2.10044 2.07605 2.14758 2.04942 2.08619 2.12796 2.08931 2.06592 2.13517 2.07317 2.07484 2.22581 2.01509 2.04228 1.95156 1.90965 1.94988 1.88297 1.88485 1.88243 1.91007 1.94956 1.95086 1.88352 1.88324 1.88417 0.00462 -3.13850 -3.12947 0.01059 -1.06191 3.13625 1.05297 2.07221 -0.01282 -2.09610 3.13069 1.04598 -1.06730 -0.00343 -2.08815 2.08176 -0.00110 3.14006 3.14146 -0.00057 -0.00001 -3.14053 3.14046 -0.00005 0.00042 -3.14136 -3.13994 0.00146 0.00188 -3.14089 -3.13921 0.00120 0.00032 -3.14122 3.14136 -0.00018 0.00120 3.14132 -3.14150 -0.00138 3.13786 -0.00234 -0.00242 3.14057 -0.00191 3.14089 3.14118 0.00079 -0.00004 3.14140 -3.14144 -0.00001 0.00006 3.14152 -3.14158 -0.00012 -3.14000 0.00020 0.00021 3.14041 3.13978 0.00032 -0.00035 -3.13980 -3.14030 0.00125 -0.00017 3.14137 0.00023 3.13991 -3.13880 0.00087 -0.00077 3.14127 3.13838 -0.00277 -0.00394 3.13595 3.14029 -0.00301 -0.00021 3.14152 3.14154 0.00008 0.00032 -3.13938 3.13980 0.00010 0.00075 -3.14129 -3.14080 0.00035 3.13724 -0.00262 -0.00293 3.14039 -0.00018 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00006 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00000 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0.00002 -0.00001 -0.00001 0.00007 -0.00017 0.00010 0.00009 -0.00010 0.00001 0.00011 -0.00010 -0.00001 -0.00010 0.00024 -0.00014 0.00022 0.00000 -0.00005 -0.00001 -0.00013 -0.00003 0.00007 0.00036 -0.00029 -0.00008 0.00002 -0.00009 -0.00110 -0.00088 0.00038 0.00059 0.00027 0.00014 0.00021 -0.00120 -0.00132 -0.00125 0.00172 0.00154 0.00161 0.00318 0.00301 0.00307 0.00063 0.00036 0.00036 0.00009 -0.00019 -0.00042 0.00013 -0.00010 -0.00004 0.00013 -0.00039 -0.00022 -0.00087 -0.00031 -0.00056 0.00000 -0.00008 0.00013 -0.00043 -0.00022 -0.00036 0.00008 -0.00012 0.00031 0.00010 -0.00002 -0.00018 -0.00030 0.00076 0.00018 0.00031 -0.00027 -0.00001 0.00003 -0.00018 -0.00014 0.00003 0.00011 -0.00018 -0.00010 -0.00036 -0.00033 -0.00024 -0.00022 0.00017 -0.00011 -0.00003 -0.00032 -0.00012 -0.00014 0.00008 0.00006 0.00020 0.00014 0.00011 0.00005 -0.00015 -0.00003 -0.00006 0.00006 0.00063 0.00075 0.00053 0.00065 0.00002 -0.00006 -0.00003 -0.00011 -0.00011 -0.00006 0.00017 0.00022 0.00001 -0.00011 0.00003 -0.00009 0.00039 0.00027 0.00037 0.00024 -0.00040 -0.00001 0.00000 0.00012 -0.00002 -0.00005 -0.00014 -0.00001 -0.00014 0.00006 0.00009 -0.00006 -0.00008 -0.00011 -0.00002 -0.00013 -0.00002 -0.00010 -0.00005 0.00004 -0.00002 0.00009 0.00011 -0.00029 0.00002 -0.00003 -0.00002 -0.00015 0.00004 -0.00013 0.00005 0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00009 -0.00003 -0.00010 -0.00002 0.00010 -0.00010 0.00008 -0.00009 0.00000 -0.00001 -0.00004 0.00005 -0.00003 -0.00004 0.00007 0.00001 -0.00008 0.00007 0.00001 0.00037 -0.00038 0.00002 0.00035 -0.00036 0.00005 -0.00016 0.00012 0.00004 -0.00020 0.00016 -0.00015 -0.00014 0.00029 0.00002 0.00006 -0.00008 -0.00023 0.00014 0.00009 0.00000 0.00014 -0.00014 0.00000 0.00015 -0.00015 0.00005 -0.00015 0.00010 0.00000 0.00003 -0.00004 0.00003 -0.00011 0.00008 0.00010 -0.00002 -0.00008 0.00015 -0.00009 -0.00006 0.00006 0.00019 -0.00026 -0.00010 0.00003 0.00014 -0.00011 -0.00011 0.00016 0.00008 -0.00002 0.00000 -0.00004 0.00006 -0.00009 -0.00158 -0.00068 -0.00081 0.00009 -0.00014 0.00004 -0.00026 -0.00091 -0.00073 -0.00103 0.00112 0.00113 0.00125 0.00189 0.00190 0.00202 0.00075 0.00033 0.00051 0.00009 0.00028 -0.00021 0.00056 0.00007 -0.00004 0.00014 -0.00035 -0.00017 -0.00158 -0.00039 -0.00110 0.00010 -0.00010 0.00020 -0.00064 -0.00034 -0.00128 -0.00022 -0.00078 0.00028 0.00020 0.00016 -0.00039 -0.00044 0.00177 0.00056 0.00069 -0.00052 0.00000 0.00001 -0.00017 -0.00017 0.00007 0.00016 -0.00023 -0.00013 -0.00015 -0.00010 -0.00011 -0.00006 0.00061 0.00025 -0.00026 -0.00062 -0.00063 -0.00073 0.00024 0.00013 0.00005 0.00012 -0.00028 -0.00021 -0.00007 0.00003 0.00025 0.00034 0.00099 0.00097 0.00066 0.00064 -0.00002 -0.00011 -0.00002 -0.00012 0.00012 0.00005 0.00047 0.00040 -0.00008 -0.00018 0.00002 -0.00008 0.00008 0.00010 0.00003 0.00005 2.63692 2.77683 2.77648 2.72032 2.79947 2.66177 2.78029 2.66456 2.78326 2.62669 2.61950 2.06285 2.06485 2.68058 2.07262 2.67961 2.07144 2.71698 2.08045 2.71393 2.70851 2.70099 2.69828 2.75238 2.68007 2.07114 2.07143 2.64511 2.06657 2.64903 2.06618 2.61744 2.07418 2.07067 2.07420 2.08160 2.09540 2.08074 2.09498 2.08080 2.09527 2.09550 2.09789 2.09596 2.08931 1.87887 2.09922 2.30510 1.87983 2.10447 2.29889 1.85169 2.19987 2.23162 1.91222 2.17661 2.19435 1.90216 2.17722 2.20380 2.07609 2.11540 2.09169 2.07290 2.10999 2.10029 2.20064 2.05431 2.02823 2.11571 2.11943 2.04805 2.03450 2.16024 2.08844 2.10687 2.08968 2.08663 2.10682 2.09097 2.08539 2.11375 2.09661 2.07282 2.10669 2.10048 2.07602 2.14760 2.04931 2.08627 2.12806 2.08928 2.06584 2.13532 2.07308 2.07478 2.22588 2.01529 2.04202 1.95146 1.90968 1.95002 1.88287 1.88474 1.88258 1.91015 1.94954 1.95086 1.88348 1.88330 1.88408 0.00303 -3.13919 -3.13028 0.01068 -1.06205 3.13629 1.05272 2.07130 -0.01354 -2.09712 3.13181 1.04711 -1.06605 -0.00155 -2.08625 2.08378 -0.00035 3.14039 -3.14122 -0.00048 0.00027 -3.14074 3.14102 0.00002 0.00038 -3.14123 -3.14029 0.00129 0.00031 -3.14128 -3.14031 0.00129 0.00021 -3.14102 3.14072 -0.00051 -0.00008 3.14110 3.14091 -0.00109 3.13806 -0.00218 -0.00282 3.14013 -0.00014 3.14145 -3.14131 0.00027 -0.00004 3.14140 3.14157 -0.00017 0.00013 -3.14150 3.14137 -0.00026 -3.14016 0.00010 0.00010 3.14035 3.14039 0.00057 -0.00061 -3.14042 -3.14093 0.00052 0.00007 3.14151 0.00028 3.14003 -3.13908 0.00067 -0.00083 3.14130 3.13862 -0.00242 -0.00294 3.13693 3.14095 -0.00237 -0.00023 3.14140 3.14152 -0.00004 0.00044 -3.13934 3.14027 0.00050 0.00067 -3.14147 -3.14077 0.00027 3.13732 -0.00252 -0.00290 3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000022 0.005188 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.852648e-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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 10 20 21 3 4 7 6 8 5 9 6 22 23 12 24 13 25 16 26 14 15 17 18 19 13 27 30 17 28 18 29 19 33 31 32 34 35 36 37 38 39 40 1.3956 1.4694 1.4693 1.4395 1.4814 1.4086 1.4713 1.41 1.4729 1.39 1.3861 1.0916 1.0927 1.4186 1.0968 1.4181 1.0962 1.4378 1.101 1.4361 1.4333 1.4293 1.4278 1.4567 1.4182 1.096 1.0962 1.3998 1.0936 1.4019 1.0934 1.3851 1.0976 1.0957 1.0976 1.1015 1.1088 1.1011 1.1087 1.1011 1.1087 1.1089 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 20 3 3 4 2 2 6 2 2 5 4 4 6 3 3 5 2 2 12 3 3 13 4 4 16 1 1 14 17 17 18 7 7 13 8 8 12 10 10 17 10 10 18 9 9 19 11 11 14 11 11 15 11 11 16 1 1 1 35 35 36 1 1 1 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 4 7 7 6 8 8 5 9 9 6 22 22 5 23 23 12 24 24 13 25 25 16 26 26 14 15 15 18 19 19 13 27 27 12 30 30 17 28 28 18 29 29 19 33 33 14 31 31 15 32 32 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.1957 120.0947 119.7082 107.6518 120.2788 132.0694 107.7081 120.5794 131.7125 106.0935 126.0479 127.8586 109.5615 124.6898 125.7486 108.985 124.7259 126.2891 118.9487 121.213 119.8382 118.7662 120.9048 120.3291 126.0957 117.7117 116.1925 121.2199 121.4309 117.3491 116.581 123.7647 119.6541 120.7146 119.7223 119.5631 120.7123 119.7947 119.493 121.1059 120.1358 118.7582 120.7043 120.3465 118.9492 123.0472 117.4231 119.5296 121.9233 119.7084 118.3682 122.3364 118.784 118.8796 127.5298 115.4563 117.0138 111.8163 109.4151 111.72 107.8865 107.9938 107.8552 109.4392 111.7016 111.7761 107.9176 107.9019 107.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 10 10 10 21 21 21 10 10 10 20 20 20 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 5 5 4 4 22 22 2 2 24 24 3 3 25 25 4 4 26 26 1 1 15 15 1 1 14 14 18 18 19 19 17 17 19 19 17 17 18 18 7 7 27 27 10 10 28 28 10 10 29 29 9 9 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 14 15 14 15 35 36 37 35 36 37 38 39 40 38 39 40 6 8 6 8 5 9 5 9 12 24 12 24 5 23 5 23 13 25 13 25 6 22 6 22 16 26 16 26 3 23 3 23 13 27 13 27 12 30 12 30 19 33 19 33 17 28 17 28 18 29 18 29 14 31 14 31 15 32 15 32 16 34 16 34 8 30 8 30 11 31 11 31 11 32 11 32 11 34 11 0.2645 -179.8229 -179.3056 0.607 -60.8431 179.694 60.3308 118.7287 -0.7343 -120.0975 179.3755 59.9302 -61.152 -0.1967 -119.642 119.2759 -0.0629 179.9123 -180.0079 -0.0326 -0.0008 -179.9389 179.9351 -0.003 0.0241 -179.9869 -179.9052 0.0837 0.1079 -179.9599 -179.8635 0.0686 0.0183 -179.9786 179.9867 -0.0102 0.0689 179.9844 180.0055 -0.079 179.7859 -0.1339 -0.1388 179.9414 -0.1093 179.9599 -180.0237 0.0455 -0.0022 179.9887 180.0086 -0.0004 0.0036 -180.0039 180.0005 -0.007 -179.9089 0.0114 0.012 179.9323 179.896 0.0186 -0.02 -179.8975 -179.9257 0.0716 -0.0098 179.9874 0.0134 179.9035 -179.8401 0.0501 -0.044 179.9816 179.8159 -0.1586 -0.2255 179.6769 179.9253 -0.1723 -0.0119 179.9956 179.9972 0.0047 0.0181 -179.8735 179.8972 0.0056 0.0429 -179.9826 -179.9543 0.0201 179.7507 -0.1504 -0.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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8.034354 9.415073 9.322619 11.223871 6.274348 1.433291 2.478945 10.737344 11.602228 2.451137 0.000000 6.709214 3.902836 4.863438 2.520726 3.140973 4.478113 4.681634 6.219966 1.437818 5.334459 2.549169 6.075761 6.723784 4.494060 5.020567 0.000000 3.745886 6.948225 7.734547 5.498946 5.627052 7.004794 7.776616 9.135350 4.532667 2.469628 1.429258 9.171490 9.771420 1.399810 2.818754 3.096052 0.000000 3.744067 7.519892 8.629826 6.271946 6.915530 8.276479 7.947959 9.942864 4.967337 2.464041 1.427808 9.359135 10.258961 2.809749 1.401875 3.809567 2.430575 0.000000 5.749075 5.040073 6.137468 3.780117 4.524683 5.851228 5.575171 7.450480 2.481468 4.353513 1.456650 6.993717 7.809862 3.824931 3.795342 1.385052 2.545351 2.493692 0.000000 1.469442 11.218290 11.929605 9.757028 9.715538 11.049545 12.048404 13.338765 8.806625 2.483921 5.187385 13.447962 14.037388 2.879361 3.810731 7.372655 4.279097 4.947555 6.618744 0.000000 1.469252 11.600422 12.558212 10.236070 10.552319 11.936494 12.167889 13.932442 9.051697 2.482496 5.190659 13.585552 14.399504 3.810774 2.880187 7.717449 4.951884 4.282038 6.601674 2.541235 0.000000 8.647222 3.414857 3.383606 2.278459 1.091642 2.209326 4.780467 4.735765 2.954004 7.419724 5.144232 5.808965 5.790704 6.187139 7.543327 3.000517 4.950819 6.552156 4.342577 8.873363 9.902182 0.000000 11.315167 3.399885 2.278291 3.395249 2.215473 1.092716 4.679294 3.035966 4.701778 10.089350 7.723313 5.077689 4.417060 8.852219 10.165019 5.351284 7.619933 9.097570 6.736195 11.495695 12.571740 2.670645 0.000000 10.865861 2.188207 3.473061 2.973957 4.320807 4.537926 1.096791 3.963707 3.084872 9.471518 6.578990 2.182549 3.455522 8.873372 8.750641 4.472163 7.502111 7.353903 5.123348 11.720151 11.624719 5.245596 5.584978 0.000000 13.578004 3.474252 2.185742 4.542302 4.247386 2.956270 3.963162 1.096169 5.885497 12.258288 9.582468 3.457906 2.186857 11.174773 12.056707 7.036172 9.833093 10.813944 8.322387 13.962563 14.704159 5.164707 2.959055 5.059826 0.000000 8.432163 2.782640 4.146039 2.137119 3.527341 4.459645 2.955211 5.249478 1.100951 7.036896 4.141216 4.364396 5.325316 6.443455 6.375496 2.162596 5.085157 4.994761 2.684660 9.281552 9.233404 4.030973 5.529916 2.440929 6.255497 0.000000 13.349041 3.429433 3.916923 4.801392 5.767381 5.363338 2.180655 3.452444 5.385089 11.953548 9.056495 1.096014 2.178627 11.291384 11.257702 6.819638 9.902959 9.861477 7.600136 14.157640 14.130428 6.838668 6.169479 2.507673 4.355627 4.917992 0.000000 2.719836 8.866244 9.481144 7.388162 7.229723 8.545711 9.806479 10.890830 6.576284 2.198926 3.450816 11.176482 11.662431 1.093561 3.451370 5.145861 2.151349 3.903089 4.694873 2.527386 4.183179 6.357725 8.969919 9.604719 11.474811 7.210245 11.960985 0.000000 2.724696 9.670604 10.783432 8.425492 9.021233 10.393685 10.051826 12.097779 7.121113 2.198459 3.455594 11.453882 12.393777 3.452979 1.093353 5.948283 3.911843 2.155104 4.648680 4.188101 2.533824 8.579209 11.177742 9.397475 12.966765 7.097755 11.899914 4.374243 0.000000 14.527336 3.920809 3.429374 5.376342 5.743789 4.789822 3.452585 2.181107 6.437418 13.148625 10.298444 2.177991 1.096164 12.262669 12.680254 7.818462 10.867514 11.329628 8.891362 15.132735 15.486035 6.811909 5.197775 4.351300 2.516267 6.371442 2.498636 12.752821 13.457732 0.000000 4.614333 6.424321 7.047821 4.944544 4.830465 6.178230 7.404037 8.457783 4.208338 3.449774 2.189911 8.756246 9.216151 2.148880 3.914318 2.816601 1.095745 3.432927 2.793929 4.888463 5.916070 4.040078 6.703480 7.281420 9.075949 4.962945 9.573158 2.446572 5.007501 10.306305 0.000000 4.622499 7.472426 8.696612 6.367205 7.215738 8.527558 7.706053 9.939831 4.994258 3.450708 2.180052 9.087983 10.103863 3.907347 2.157853 4.078987 3.428836 1.097616 2.694210 5.920586 4.904919 7.009169 9.429077 6.988399 10.876265 4.778564 9.479322 5.000705 2.461215 11.145233 4.348072 0.000000 6.566403 4.246198 4.921528 2.766216 2.827319 4.212879 5.263847 6.327215 2.173888 5.259056 2.820506 6.593714 7.040773 4.179201 5.244190 1.097624 2.821496 4.227738 2.149825 7.019684 7.725896 2.324938 4.920891 5.245675 7.011789 3.122753 7.442419 4.622756 6.264630 8.132498 2.178377 4.730895 0.000000 6.276484 5.102296 6.358963 4.068359 5.087731 6.320660 5.355297 7.574056 2.678831 4.906065 2.171305 6.752930 7.732499 4.644765 4.048903 2.125489 3.491021 2.648017 1.101537 7.305160 6.928452 5.106244 7.291217 4.710451 8.528530 2.409474 7.217895 5.602234 4.701819 8.780898 3.873137 2.376526 3.104335 0.000000 2.144685 11.016742 11.660241 9.550276 9.420796 10.726813 11.903203 13.065731 8.674629 2.824686 5.233207 13.285498 13.815171 2.873736 4.181793 7.246896 4.200536 5.175449 6.608883 1.108789 3.280424 8.544002 11.124025 11.632391 13.649816 9.215503 14.030678 2.327277 4.681828 14.905319 4.670220 6.187250 6.809785 7.366282 0.000000 2.108871 12.308484 13.029919 10.850486 10.816265 12.148621 13.119222 14.438910 9.881065 3.387778 6.203938 14.522855 15.129411 3.964107 4.576238 8.450469 5.362943 5.825662 7.649610 1.101092 2.574628 9.969367 12.585200 12.765649 15.063388 10.324930 15.216647 3.615581 4.737626 16.225098 5.989553 6.730032 8.118014 8.283009 1.786549 0.000000 2.143406 11.016130 11.659655 9.547913 9.417418 10.724446 11.903967 13.066504 8.671717 2.819724 5.227478 13.287438 13.817088 2.869178 4.176149 7.242364 4.195653 5.169255 6.604066 1.108668 3.287632 8.538790 11.121255 11.633165 13.650602 9.213460 14.033424 2.326033 4.676630 14.907979 4.666871 6.180816 6.804312 7.362284 1.793890 1.786096 0.000000 2.109033 12.602138 13.516345 11.214633 11.455085 12.833215 13.211420 14.901784 10.065181 3.387096 6.206357 14.629884 15.412230 4.576272 3.964952 8.704954 5.828544 5.365407 7.637325 2.574965 1.101122 10.751414 13.420571 12.692267 15.644118 10.288711 15.195414 4.732206 3.622032 16.502351 6.722286 6.006019 8.639367 8.007001 3.340348 2.131762 3.355113 0.000000 2.143050 11.574388 12.586014 10.252494 10.657218 12.038408 12.068534 13.939155 9.027324 2.814970 5.226204 13.477778 14.342688 4.171909 2.866884 7.747346 5.169334 4.195523 6.571192 3.284729 1.108716 10.066562 12.717867 11.476810 14.743967 9.130802 13.976847 4.668055 2.330515 15.419519 6.173015 4.680932 7.847924 6.794186 3.756467 3.352854 4.168042 1.786868 0.000000 2.144144 11.598398 12.610076 10.274528 10.678007 12.060335 12.093870 13.964739 9.048533 2.824412 5.242352 13.504455 14.369526 4.185288 2.876183 7.766550 5.185581 4.208393 6.589331 3.283471 1.108946 10.085166 12.739121 11.501815 14.769501 9.152642 14.004182 4.680912 2.332839 15.447188 6.190755 4.692204 7.866047 6.812586 4.164289 3.342719 3.764102 1.786875 1.793612 0.000000 1.3026094 0.0817066 0.0769607 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10354 LenP2D= 32763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.787265581242 -826.910150844786 -0.122885263544 -827.069705054383 -0.159554209597 -826.885282034967 0.184423019416 -827.077616832995 -0.192334798028 -827.098481760175 -0.020864927180 -827.098814683973 -0.000332923797 -827.098835506557 -0.000020822585 -827.098842894100 -0.000007387543 -827.098788235579 0.000054658521 -827.098788237209 -0.000000001629 -827.098788477235 -0.000000240026 -827.098788575892 -0.000000098657 -827.098788590906 -0.000000015013 -827.098788591463 -0.000000000557 -827.098788591565 -0.000000000103 -827.098788591585 -0.000000000019 -827.098788592 17 8.234984793023e+02 -4.683587760778e+03 1.651291577979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01567753e+00 1.10278734e-01 2.71302382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 6 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 1 1 0.002827358 0.005753729 0.022047319 0.011374719 0.014463448 0.004766893 0.018606956 0.003438691 0.000421014 -0.036438619 0.024685814 0.009972847 0.020491499 -0.018463447 -0.007636177 -0.022686352 -0.004649061 -0.000730177 -0.002533240 -0.008705755 -0.002976451 -0.010968972 0.002003101 0.001146407 0.036662250 -0.012348628 -0.006334029 0.019026982 0.001055082 -0.008240184 -0.015833629 -0.007763758 -0.001786693 0.001232893 -0.013970403 -0.004948795 -0.012479927 0.006714350 0.002876503 -0.000421052 0.006746815 -0.000018618 0.004687438 -0.004508443 0.002271215 -0.036301774 0.007284801 0.000356650 -0.001547161 0.008979393 0.001671007 0.001284239 -0.005913281 -0.001391721 0.029002522 -0.010427891 -0.003691717 0.000396898 -0.002498414 -0.015303995 0.000828491 -0.004104026 -0.015036126 0.007954869 0.008786712 0.002885185 -0.001147784 0.012134302 0.004362603 0.003033241 -0.005637918 -0.002125878 -0.003602087 0.004916780 0.001882430 -0.000791331 -0.002888947 -0.000513524 -0.003080695 -0.003985541 -0.001273960 -0.000329514 0.002908849 -0.000732921 0.000843228 -0.002642485 0.001032736 -0.005056674 -0.001106823 -0.000187683 -0.001996636 0.002248147 -0.001605884 -0.001788210 -0.003820322 0.000670024 0.003300953 0.001780966 0.001482721 -0.004461236 -0.003833215 0.001812017 0.002497449 0.000278722 0.001489128 0.000633506 -0.001587291 0.000143795 -0.002654719 0.000500815 0.006371518 -0.000072987 0.001601583 -0.000587761 0.002293789 0.001477653 0.001247480 -0.002786681 0.001095896 0.006212801 0.036662250 0.009700027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.115381252915 -827.115439671623 -0.000058418708 -827.115488642541 -0.000048970918 -827.115487400119 0.000001242422 -827.115489125832 -0.000001725713 -827.115489109818 0.000000016013 -827.115489187654 -0.000000077836 -827.115489197454 -0.000000009799 -827.115489197754 -0.000000000300 -827.115489197866 -0.000000000112 -827.115489197874 -0.000000000008 -827.115489198 11 8.227078461364e+02 -4.653403034571e+03 1.636687697268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 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 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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 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 38 H 1S 2S 39 H 1S 2S 40 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15908 0.83122 0.80855 0.70139 0.94324 0.93477 1.21543 0.07789 0.04494 0.43174 1.17434 0.81375 0.75099 0.47058 0.89976 0.92489 0.78500 -0.04788 -0.09543 0.22080 1.17436 0.81384 0.75536 0.42894 0.92973 0.89761 0.77739 -0.14719 -0.18474 0.21784 1.17438 0.81379 0.75385 0.44855 0.91644 0.90007 0.77738 -0.14659 -0.21801 0.22441 1.17438 0.81404 0.74896 0.56133 0.93413 0.89585 0.77861 0.13476 0.12783 0.26343 1.17441 0.81403 0.75176 0.55759 0.91059 0.92639 0.76041 0.12549 0.16503 0.25570 1.17437 0.81404 0.75039 0.54913 0.92202 0.93030 0.76319 0.10273 0.13139 0.24810 1.17437 0.81405 0.74943 0.56002 0.92462 0.92649 0.76515 0.08204 0.18088 0.25464 1.17441 0.81388 0.75498 0.56832 0.92663 0.93748 0.73452 0.02339 0.16866 0.24365 1.17442 0.81407 0.76632 0.33130 0.83515 0.94080 0.78781 -0.08637 -0.15282 0.19095 1.17432 0.81397 0.75302 0.41486 0.91059 0.90844 0.79835 -0.12838 -0.38880 0.20908 1.17441 0.81415 0.75296 0.52189 0.90853 0.92670 0.76763 0.00498 0.12402 0.25768 1.17442 0.81416 0.75463 0.52139 0.93297 0.90589 0.76129 0.15241 -0.02739 0.25211 1.17432 0.81404 0.74507 0.54399 0.91398 0.91968 0.80023 0.02450 0.13973 0.28177 1.17431 0.81406 0.74333 0.55195 0.93088 0.90141 0.80487 0.08146 0.08634 0.28199 1.17435 0.81397 0.75106 0.51553 0.91619 0.93099 0.77321 0.01176 0.07212 0.23773 1.17438 0.81394 0.74971 0.57996 0.93016 0.92647 0.75196 0.13376 0.11811 0.23760 1.17440 0.81397 0.75140 0.57320 0.92432 0.93053 0.74896 0.10608 0.15528 0.24890 1.17442 0.81391 0.75529 0.56007 0.92144 0.93178 0.74164 0.01275 0.17726 0.25899 1.17426 0.81439 0.73362 0.70659 0.93639 0.79791 0.95213 0.21896 0.09775 0.21465 1.17426 0.81439 0.73365 0.70643 0.86494 0.86924 0.95207 0.16766 0.14778 0.21474 0.51631 0.25436 0.51468 0.24020 0.51740 0.25465 0.51658 0.24316 0.51616 0.26002 0.51654 0.26377 0.51795 0.24492 0.51790 0.24420 0.51659 0.26359 0.51791 0.26035 0.51632 0.25769 0.51852 0.26227 0.51635 0.26103 0.51059 0.25194 0.51317 0.26757 0.51059 0.25134 0.51316 0.26785 0.51050 0.25166 0.51047 0.25206 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 40 N C 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 H H -0.148254 0.103209 0.336851 0.355733 -0.433321 -0.441403 -0.385657 -0.431688 -0.345927 0.398369 0.534539 -0.252946 -0.241884 -0.357316 -0.370614 -0.196921 -0.416050 -0.427043 -0.347548 -0.646640 -0.645149 0.229336 0.245122 0.227945 0.240263 0.223820 0.219683 0.237127 0.237900 0.219813 0.221748 0.225989 0.219207 0.222620 0.237471 0.219255 0.238064 0.218995 0.237833 0.237470 0.00000 3.08608387e+00 7.49276382e-02 -3.22886766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8440 0.1904 -0.0821 7.8468 -80.7764 -108.2233 -134.9284 3.8673 -0.2708 2.5572 27.1996 -0.2472 -26.9524 3.8673 -0.2708 2.5572 339.9373 -11.9085 0.2541 -4.8188 20.7201 -2.8342 0.5001 -3.0009 -0.1571 -1.0142 -13146.0279 -1118.2459 -177.4475 109.1451 37.0691 -8.2136 -34.6621 77.7007 -57.2206 -2667.9064 -3080.3908 -252.8970 39.3381 20.5967 -1.7312 0 -827.1154892 6.394E-9 4.567E-5 20.2222385,-0.1838231,-20.0384154,2.8752373,-0.2013387,1.9012008 C01 [X(C20H19N1)] 3.0860839 0.0749276 -0.0322887 @ -0.000160008 0.000000155 -0.000009095 0.000029419 -0.000075427 -0.000000327 -0.000020836 0.000069571 0.000081803 0.000013220 0.000063859 -0.000097138 0.000065296 -0.000069334 0.000135765 -0.000091726 -0.000000367 -0.000133976 -0.000051606 0.000016917 -0.000002218 -0.000019723 -0.000070435 0.000015743 0.000016711 -0.000046512 -0.000006024 0.000154770 0.000017254 -0.000080217 -0.000151866 -0.000024255 -0.000013610 0.000044492 -0.000013935 0.000001791 0.000006073 0.000050372 0.000000523 -0.000084203 -0.000010282 0.000011157 -0.000043322 0.000005349 0.000019696 0.000001052 0.000017415 -0.000004003 0.000102539 0.000014659 0.000007610 0.000099091 0.000023729 0.000005864 0.000092748 -0.000006381 0.000013905 0.000016567 -0.000007245 0.000075057 0.000010577 -0.000009902 0.000085129 -0.000041754 0.000022518 0.000012817 0.000049012 -0.000011550 -0.000003263 0.000011944 0.000013790 0.000002208 0.000022333 0.000006579 0.000000394 -0.000018586 0.000016488 0.000009388 -0.000011733 0.000012397 -0.000000816 0.000027572 0.000009908 0.000024553 0.000012216 -0.000010621 -0.000001566 0.000010037 -0.000020509 -0.000005465 0.000004325 0.000002970 0.000001481 -0.000002014 -0.000000058 -0.000006732 -0.000025819 -0.000009870 -0.000008526 -0.000020975 0.000011931 0.000002871 -0.000009157 0.000006606 -0.000016710 -0.000011362 0.000003394 -0.000023073 -0.000007185 0.000003589 -0.000027189 -0.000008927 -0.000003594 -0.000005300 -0.000006519 -0.000009782 -0.000029626 -0.000002674 0.000010605 -0.000032880 254.22069999999985 AuxInfo=1/0/N:20,21,13,12,16,19,8,9,7,17,18,6,5,14,15,11,3,4,10,2,1/E:(1,2)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s4;s1;;s7;s8s12;s10;s10;s9;s11s14;s11s15;s11s16;s1;s1;s5;s6;s7;s8;s9;s12;s14;s15;s13;s17;s18;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000265070 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,13,12,16,19,8,9,7,17,18,6,5,14,15,11,3,4,10,2,1/E:(1,2)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s4;s1;;s7;s8s12;s10;s10;s9;s11s14;s11s15;s11s16;s1;s1;s5;s6;s7;s8;s9;s12;s14;s15;s13;s17;s18;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31235.inp" -scrdir="/scratch/" chk=000265070-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265070 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 14 12 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 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 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 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 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| 0.000173 0.000049 0.058396 0.014646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.774732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.8920008969 248 580 248 73 73 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 40 40 40 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,13,12,16,19,8,9,7,17,18,6,5,14,15,11,3,4,10,2,1/E:(1,2)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s4;s1;;s7;s8s12;s10;s10;s9;s11s14;s11s15;s11s16;s1;s1;s5;s6;s7;s8;s9;s12;s14;s15;s13;s17;s18;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.611227 0.000000 11.468661 1.439468 0.000000 9.195022 1.481429 2.357956 0.000000 9.369776 2.360899 2.326626 1.472915 0.000000 10.743392 2.350606 1.471344 2.336240 1.386134 0.000000 11.304463 1.408574 2.469982 2.641026 3.752928 3.687780 0.000000 12.863446 2.474951 1.410028 3.699336 3.710486 2.629434 2.867011 0.000000 8.105107 2.559299 3.703029 1.389952 2.571835 3.682578 3.244090 4.979430 0.000000 1.395607 9.237001 10.129719 7.834588 8.081527 9.463645 9.910974 11.516887 6.719213 0.000000 4.293160 6.410498 7.412418 5.067460 5.567993 6.944316 7.019608 8.766343 3.861804 2.897560 0.000000 12.720384 2.435305 2.820987 3.874909 4.726635 4.268954 1.418562 2.465058 4.641959 11.327486 8.437456 0.000000 13.432884 2.824754 2.433829 4.281771 4.709930 3.862136 2.465524 1.418058 5.348477 12.055332 9.210243 1.418221 0.000000 2.467368 8.344832 9.100673 6.890220 6.942926 8.306163 9.172514 10.505961 5.929324 1.436128 2.473482 10.569730 11.166753 0.000000 2.467438 8.833629 9.882060 7.530008 8.034354 9.415073 9.322618 11.223871 6.274348 1.433291 2.478945 10.737343 11.602228 2.451138 0.000000 6.709214 3.902836 4.863437 2.520725 3.140973 4.478113 4.681633 6.219966 1.437817 5.334459 2.549169 6.075760 6.723783 4.494061 5.020567 0.000000 3.745886 6.948225 7.734547 5.498946 5.627052 7.004795 7.776616 9.135351 4.532667 2.469628 1.429258 9.171490 9.771420 1.399810 2.818753 3.096053 0.000000 3.744067 7.519892 8.629825 6.271946 6.915531 8.276479 7.947959 9.942864 4.967337 2.464041 1.427809 9.359135 10.258961 2.809750 1.401875 3.809567 2.430575 0.000000 5.749075 5.040074 6.137467 3.780117 4.524684 5.851229 5.575171 7.450481 2.481469 4.353513 1.456650 6.993717 7.809862 3.824931 3.795342 1.385053 2.545352 2.493692 0.000000 1.469442 11.218290 11.929605 9.757028 9.715539 11.049545 12.048403 13.338766 8.806625 2.483920 5.187386 13.447962 14.037388 2.879361 3.810731 7.372655 4.279096 4.947555 6.618744 0.000000 1.469252 11.600422 12.558211 10.236070 10.552320 11.936494 12.167889 13.932442 9.051697 2.482496 5.190659 13.585552 14.399504 3.810774 2.880188 7.717450 4.951884 4.282039 6.601674 2.541234 0.000000 8.647222 3.414857 3.383606 2.278458 1.091643 2.209327 4.780467 4.735766 2.954004 7.419724 5.144232 5.808964 5.790704 6.187139 7.543327 3.000517 4.950820 6.552156 4.342577 8.873363 9.902183 0.000000 11.315167 3.399885 2.278291 3.395248 2.215472 1.092716 4.679293 3.035966 4.701778 10.089350 7.723313 5.077689 4.417060 8.852219 10.165019 5.351283 7.619933 9.097570 6.736195 11.495696 12.571740 2.670644 0.000000 10.865862 2.188207 3.473061 2.973957 4.320807 4.537926 1.096791 3.963708 3.084872 9.471518 6.578990 2.182549 3.455522 8.873372 8.750641 4.472163 7.502111 7.353903 5.123349 11.720152 11.624719 5.245596 5.584978 0.000000 13.578005 3.474252 2.185743 4.542302 4.247386 2.956269 3.963162 1.096168 5.885497 12.258288 9.582467 3.457906 2.186857 11.174773 12.056707 7.036171 9.833093 10.813943 8.322387 13.962563 14.704159 5.164707 2.959055 5.059826 0.000000 8.432163 2.782640 4.146039 2.137119 3.527341 4.459646 2.955211 5.249479 1.100951 7.036896 4.141216 4.364396 5.325316 6.443455 6.375496 2.162596 5.085157 4.994761 2.684661 9.281553 9.233404 4.030974 5.529916 2.440930 6.255497 0.000000 13.349042 3.429433 3.916923 4.801393 5.767381 5.363338 2.180656 3.452445 5.385089 11.953549 9.056495 1.096015 2.178627 11.291385 11.257703 6.819639 9.902960 9.861477 7.600137 14.157641 14.130429 6.838669 6.169479 2.507674 4.355627 4.917993 0.000000 2.719836 8.866244 9.481144 7.388162 7.229723 8.545712 9.806479 10.890831 6.576284 2.198925 3.450816 11.176482 11.662431 1.093560 3.451370 5.145861 2.151348 3.903089 4.694873 2.527386 4.183178 6.357726 8.969919 9.604719 11.474812 7.210246 11.960986 0.000000 2.724695 9.670605 10.783432 8.425492 9.021234 10.393685 10.051826 12.097779 7.121112 2.198459 3.455594 11.453882 12.393777 3.452979 1.093353 5.948283 3.911843 2.155104 4.648680 4.188101 2.533824 8.579209 11.177742 9.397476 12.966765 7.097755 11.899915 4.374242 0.000000 14.527336 3.920809 3.429375 5.376343 5.743789 4.789822 3.452586 2.181107 6.437418 13.148626 10.298444 2.177991 1.096164 12.262669 12.680253 7.818462 10.867515 11.329628 8.891362 15.132735 15.486036 6.811909 5.197775 4.351300 2.516267 6.371443 2.498636 12.752821 13.457732 0.000000 4.614333 6.424321 7.047820 4.944544 4.830466 6.178231 7.404037 8.457784 4.208338 3.449774 2.189910 8.756246 9.216151 2.148880 3.914317 2.816601 1.095745 3.432927 2.793929 4.888463 5.916070 4.040079 6.703480 7.281420 9.075950 4.962945 9.573159 2.446572 5.007501 10.306306 0.000000 4.622499 7.472426 8.696612 6.367205 7.215739 8.527558 7.706053 9.939832 4.994258 3.450708 2.180052 9.087983 10.103863 3.907348 2.157852 4.078988 3.428836 1.097616 2.694210 5.920586 4.904919 7.009170 9.429077 6.988399 10.876265 4.778564 9.479323 5.000705 2.461215 11.145234 4.348072 0.000000 6.566403 4.246198 4.921527 2.766215 2.827320 4.212879 5.263847 6.327215 2.173888 5.259055 2.820506 6.593714 7.040773 4.179201 5.244190 1.097623 2.821496 4.227738 2.149825 7.019684 7.725896 2.324939 4.920890 5.245675 7.011789 3.122754 7.442419 4.622757 6.264630 8.132498 2.178378 4.730896 0.000000 6.276484 5.102297 6.358963 4.068359 5.087732 6.320661 5.355297 7.574057 2.678832 4.906065 2.171304 6.752930 7.732499 4.644765 4.048902 2.125489 3.491021 2.648016 1.101537 7.305160 6.928452 5.106244 7.291217 4.710452 8.528530 2.409474 7.217896 5.602233 4.701819 8.780899 3.873137 2.376526 3.104335 0.000000 2.144685 11.016742 11.660241 9.550276 9.420796 10.726813 11.903203 13.065732 8.674629 2.824686 5.233207 13.285498 13.815171 2.873736 4.181794 7.246897 4.200535 5.175450 6.608883 1.108789 3.280424 8.544003 11.124025 11.632391 13.649816 9.215503 14.030679 2.327277 4.681828 14.905319 4.670220 6.187251 6.809785 7.366282 0.000000 2.108871 12.308485 13.029919 10.850486 10.816266 12.148622 13.119222 14.438911 9.881065 3.387779 6.203938 14.522855 15.129411 3.964107 4.576238 8.450470 5.362943 5.825662 7.649610 1.101092 2.574628 9.969367 12.585200 12.765650 15.063388 10.324930 15.216648 3.615581 4.737626 16.225098 5.989553 6.730032 8.118014 8.283009 1.786549 0.000000 2.143406 11.016130 11.659654 9.547912 9.417418 10.724446 11.903966 13.066504 8.671716 2.819724 5.227477 13.287438 13.817088 2.869177 4.176149 7.242364 4.195652 5.169255 6.604066 1.108668 3.287632 8.538790 11.121255 11.633165 13.650602 9.213460 14.033424 2.326032 4.676630 14.907980 4.666870 6.180816 6.804312 7.362283 1.793889 1.786096 0.000000 2.109032 12.602137 13.516344 11.214632 11.455085 12.833214 13.211420 14.901784 10.065180 3.387096 6.206356 14.629883 15.412229 4.576271 3.964952 8.704954 5.828544 5.365407 7.637325 2.574964 1.101122 10.751414 13.420571 12.692267 15.644118 10.288711 15.195414 4.732205 3.622032 16.502351 6.722286 6.006018 8.639367 8.007000 3.340348 2.131762 3.355113 0.000000 2.143049 11.574388 12.586013 10.252493 10.657218 12.038408 12.068533 13.939155 9.027323 2.814970 5.226204 13.477777 14.342688 4.171909 2.866884 7.747346 5.169333 4.195523 6.571191 3.284729 1.108716 10.066562 12.717866 11.476810 14.743967 9.130801 13.976847 4.668054 2.330515 15.419519 6.173014 4.680932 7.847924 6.794186 3.756467 3.352854 4.168042 1.786868 0.000000 2.144144 11.598398 12.610076 10.274528 10.678008 12.060335 12.093870 13.964740 9.048533 2.824412 5.242353 13.504455 14.369525 4.185288 2.876184 7.766551 5.185580 4.208394 6.589331 3.283470 1.108945 10.085166 12.739121 11.501815 14.769501 9.152642 14.004183 4.680912 2.332839 15.447188 6.190755 4.692204 7.866047 6.812586 4.164289 3.342719 3.764101 1.786874 1.793611 0.000000 C20H19N 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,13,12,16,19,8,9,7,17,18,6,5,14,15,11,3,4,10,2,1/E:(1,2)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s2;s3;s4;s1;;s7;s8s12;s10;s10;s9;s11s14;s11s15;s11s16;s1;s1;s5;s6;s7;s8;s9;s12;s14;s15;s13;s17;s18;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3026094 0.0817066 0.0769607 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= 13530 NPrTT= 69133 LenC2= 10354 LenP2D= 32763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.807398377231 -826.908879006170 -0.101480628939 -827.026491011650 -0.117612005480 -826.538775303093 0.487715708557 -827.058865820323 -0.520090517230 -827.111988116424 -0.053122296101 -827.115274056323 -0.003285939899 -827.115410483034 -0.000136426712 -827.115455035604 -0.000044552570 -827.115458747668 -0.000003712064 -827.115467445105 -0.000008697437 -827.115474115346 -0.000006670241 -827.115470329219 0.000003786127 -827.115474535815 -0.000004206596 -827.115474702691 -0.000000166876 -827.115474706168 -0.000000003477 -827.115474706658 -0.000000000490 -827.115474706759 -0.000000000101 -827.115474707 18 8.227078789554e+02 -4.653402968121e+03 1.636687613562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.73D+03 7.28D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 9.36D+02 4.83D+00. 120 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.38D+00 1.91D-01. 120 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.40D-03 4.14D-03. 83 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.15D-07 3.29D-05. 15 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.82D-11 3.51D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.00D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 772.008 14.803 223.202 0.303 0.040 95.641 1770.598 128.996 494.641 1.104 0.270 145.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3512.400S Mon Mar 5 16:42:32 2018 -14.03757 -9.95502 -9.94165 -9.94161 -9.90982 -9.90839 -9.90834 -9.90811 -9.90710 -9.90656 -9.90502 -9.90137 -9.90091 -9.89213 -9.89117 -9.89088 -9.88974 -9.88952 -9.88938 -9.88905 -9.88702 -0.88020 -0.78660 -0.77659 -0.73576 -0.72134 -0.69285 -0.68832 -0.66805 -0.66635 -0.64273 -0.62815 -0.60727 -0.56519 -0.55401 -0.53362 -0.52886 -0.50600 -0.49711 -0.48356 -0.47042 -0.44988 -0.44418 -0.42667 -0.41694 -0.40822 -0.40369 -0.40273 -0.38874 -0.38177 -0.37668 -0.37257 -0.36784 -0.35572 -0.35285 -0.35151 -0.34019 -0.33858 -0.33453 -0.32876 -0.31931 -0.30383 -0.29431 -0.29387 -0.28972 -0.27485 -0.27333 -0.24909 -0.22965 -0.22435 -0.19389 -0.17776 -0.15761 -0.09361 -0.04062 -0.03262 -0.02231 0.01586 0.02613 0.05854 0.07086 0.08226 0.08464 0.08540 0.09569 0.11039 0.11313 0.11435 0.12266 0.12471 0.12940 0.13063 0.13561 0.14022 0.14271 0.14409 0.15084 0.15315 0.17060 0.17341 0.17935 0.18685 0.19043 0.19811 0.20492 0.21036 0.21850 0.22292 0.22972 0.23354 0.24087 0.24621 0.25993 0.26555 0.27224 0.27945 0.28117 0.28999 0.29293 0.30235 0.31139 0.31191 0.31759 0.31930 0.32854 0.33040 0.33185 0.33799 0.34009 0.34399 0.35052 0.35557 0.36007 0.36202 0.36771 0.37125 0.37186 0.37265 0.37802 0.38003 0.38365 0.39516 0.39933 0.40181 0.40788 0.42014 0.42246 0.42300 0.43008 0.43274 0.43597 0.43892 0.44230 0.44263 0.44947 0.46396 0.46771 0.47028 0.47835 0.48904 0.50321 0.53073 0.53964 0.53971 0.55451 0.55648 0.56009 0.57474 0.59027 0.60491 0.62072 0.62966 0.63903 0.64362 0.65651 0.65710 0.67142 0.68928 0.70695 0.73958 0.74939 0.75558 0.75801 0.76816 0.77329 0.82186 0.83094 0.89313 0.90219 0.91992 0.92365 0.94249 0.94740 0.96373 0.97092 0.98461 0.99472 1.00680 1.01859 1.02353 1.03529 1.04208 1.04362 1.06503 1.08120 1.08826 1.09625 1.11572 1.12009 1.13682 1.15230 1.17310 1.17589 1.20642 1.22453 1.26160 1.27732 1.29521 1.30083 1.34309 1.35489 1.38035 1.44009 1.45663 1.47736 1.49483 1.55753 22.26746 22.39150 22.49054 22.51373 22.51524 22.55322 22.55804 22.57298 22.58638 22.60079 22.61767 22.65598 22.70288 22.72702 22.74816 22.75367 22.77058 22.79397 22.80546 22.82459 31.53840 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 40 N C 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 H H -0.148196 0.103126 0.336950 0.355912 -0.433465 -0.441456 -0.385628 -0.431699 -0.346010 0.398458 0.534477 -0.252940 -0.241913 -0.357334 -0.370635 -0.196952 -0.415921 -0.427149 -0.347597 -0.646809 -0.645122 0.229372 0.245125 0.227933 0.240253 0.223865 0.219680 0.237148 0.237908 0.219823 0.221724 0.226017 0.219246 0.222653 0.237495 0.219284 0.238100 0.218996 0.237820 0.237457 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 N C C C C C C C C C C C C C C C C C C C C -0.148196 0.103126 0.336950 0.355912 -0.204093 -0.196331 -0.157695 -0.191446 -0.122144 0.398458 0.534477 -0.033259 -0.022089 -0.120186 -0.132727 0.022295 -0.194197 -0.201132 -0.124944 0.048070 0.049151 0.00000 -3.08644631e+00 6.38629430e-02 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