Gaussian 09 GINC-KIMIK2157 CBGUSER 000122691 EM64L-G09RevD.01 27-Aug-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,19,20,15,17,16,18,14,8,7,10,13,6,5,9,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:35OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s6;s7;s1s5;s3s9s10;s2s11;s8s13;s7;s8;s10;s4s16;s15;s17s19;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24264.inp" -scrdir="/scratch/" chk=000122691.chk nprocshared=12 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 000122691 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 16 16 16 14 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 15.9949146 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 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 0 2 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 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 11 21 13 22 12 9 18 6 7 11 8 9 10 15 14 16 12 12 17 13 14 23 19 24 18 25 20 26 27 20 28 29 30 31 32 33 34 35 1.3645 1.4253 1.3644 1.4253 1.2243 1.3535 1.3478 1.4173 1.4847 1.4064 1.4139 1.3963 1.4113 1.4077 1.3987 1.4 1.4731 1.4824 1.4027 1.3967 1.3905 1.0883 1.3993 1.0791 1.385 1.0859 1.3903 1.0867 1.0849 1.3894 1.0866 1.0858 1.0936 1.0945 1.0961 1.0946 1.0933 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 9 6 6 7 5 5 8 5 5 10 6 6 14 4 4 6 7 7 12 1 1 5 3 3 9 2 2 11 8 8 13 7 7 19 8 8 18 10 10 20 4 4 16 15 15 20 17 17 19 1 1 1 30 30 31 2 2 2 33 33 34 1 2 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 21 21 21 21 21 21 22 22 22 22 22 22 21 22 18 7 11 11 8 9 9 10 15 15 14 16 16 6 12 12 12 17 17 5 13 13 9 10 10 11 14 14 13 23 23 19 24 24 18 25 25 20 26 26 16 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.9558 116.9532 116.2651 119.1466 117.4679 123.3855 121.2309 122.5111 116.258 120.0093 123.2385 116.7522 119.3048 119.5427 121.1525 125.3744 114.8505 119.775 119.8086 121.7143 118.4771 124.3262 114.2063 121.4674 119.8227 121.4279 118.7494 120.8884 118.7658 120.3458 120.1831 120.3821 119.4348 121.6495 124.4866 113.8619 118.5549 121.5652 119.8799 119.936 121.3574 118.7065 124.005 115.2366 120.7584 120.2807 119.8461 119.8732 119.6673 120.1712 120.1614 110.0749 107.7378 113.0799 107.4661 110.6093 107.6452 110.8129 108.2515 110.4432 108.6078 110.029 108.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 22 22 13 13 13 18 18 9 9 7 7 11 11 6 6 11 11 6 6 7 7 5 5 9 9 5 5 8 8 5 5 15 15 5 5 10 10 6 6 16 16 6 6 14 14 4 4 6 6 7 7 17 17 7 7 12 12 1 1 5 5 2 2 11 11 7 7 24 24 8 8 25 25 10 10 26 26 15 15 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 11 11 21 21 21 13 13 22 22 22 9 9 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 5 13 30 31 32 11 14 33 34 35 6 12 16 27 8 9 8 9 10 15 10 15 1 13 1 13 14 16 14 16 4 12 4 12 12 17 12 17 19 24 19 24 13 23 13 23 18 25 18 25 3 10 3 10 3 9 3 9 20 26 20 26 2 14 2 14 8 23 8 23 20 28 20 28 4 27 4 27 19 29 19 29 17 29 17 29 -119.9956 59.9838 -106.8234 136.2787 17.4467 89.9958 -90.0678 -59.2025 -178.2022 62.9873 -0.0066 179.9993 -0.0018 179.9945 -179.981 0.0106 0.0103 -179.9982 -0.0339 179.945 179.9755 -0.0457 179.9754 -0.0026 -0.0338 179.9883 -0.0069 179.9813 -179.9989 -0.0107 -179.9791 0.0148 0.0128 -179.9933 0.0308 179.9934 -179.9493 0.0133 -179.9833 -0.5366 -0.0038 179.4429 -0.0045 -179.9176 -179.9925 0.0945 0.0036 -179.9927 179.9915 -0.0048 -0.0883 179.9771 179.9172 -0.0174 -179.9392 -0.0057 0.097 -179.9695 -0.0009 -179.9915 179.9621 -0.0284 -0.0532 -179.9887 179.9268 -0.0086 -179.9246 -0.0107 0.0122 179.9261 -0.018 179.8842 -179.5194 0.3828 0.0031 -179.993 179.9995 0.0033 -0.0212 -179.9621 179.9696 0.0287 0.0306 179.9714 -179.8716 0.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11209 LenP2D= 36723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.55D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00657 0.00976 0.01295 0.01552 0.01651 0.01731 0.01784 0.01843 0.01938 0.02002 0.02034 0.02076 0.02084 0.02106 0.02132 0.02134 0.02165 0.02168 0.02181 0.02185 0.02221 0.02243 0.02297 0.02325 0.02999 0.03607 0.04726 0.10191 0.10290 0.10838 0.10851 0.12683 0.15033 0.15909 0.15996 0.15998 0.16000 0.16002 0.16003 0.16017 0.16030 0.16165 0.16494 0.17033 0.21037 0.21987 0.22339 0.22588 0.23609 0.23963 0.24595 0.24655 0.24920 0.24979 0.25060 0.25290 0.25451 0.26685 0.28143 0.32840 0.33596 0.34153 0.34267 0.34332 0.34409 0.34449 0.34545 0.35010 0.35177 0.35211 0.35281 0.35296 0.35364 0.35558 0.35964 0.36525 0.37807 0.39313 0.40172 0.41173 0.41883 0.42407 0.42459 0.44131 0.45057 0.45332 0.45531 0.46015 0.46776 0.46974 0.47956 0.48168 0.50559 0.51539 0.53365 0.54397 0.67528 0.90197 RFO step: Lambda=-9.46251161D-07. 1 2 3 0.00199363 0.00000274 0.00000000 0.00000213 0.00000030 0.00000030 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 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 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 2.66524 2.81241 2.66274 2.80563 2.39717 2.56604 2.59089 2.74229 2.80904 2.68095 2.73528 2.72749 2.71086 2.69882 2.69846 2.69722 2.84061 2.82281 2.68117 2.73434 2.62243 2.06771 2.66093 2.05829 2.64480 2.06936 2.65319 2.06860 2.06950 2.67573 2.07077 2.06933 2.08461 2.07911 2.08817 2.08534 2.07893 2.08995 2.00043 2.01577 2.06554 2.07258 2.03898 2.17151 2.11089 2.13544 2.03623 2.08579 2.15023 2.04680 2.09273 2.07067 2.11965 2.15957 2.02943 2.09400 2.13979 2.10661 2.03655 2.12152 2.03955 2.12180 2.12769 2.12234 2.03310 2.10382 2.06671 2.11128 2.08644 2.11302 2.08372 2.11814 2.07502 2.08999 2.08536 2.09269 2.10513 2.11184 2.04654 2.12475 2.14820 2.01829 2.11665 2.10686 2.08152 2.09479 2.07545 2.10346 2.10419 1.92569 1.83719 1.91391 1.93071 1.93186 1.92234 1.93536 1.83619 1.91559 1.93114 1.92546 1.91829 -1.96480 1.20360 -1.02433 -3.10773 1.10797 1.15059 -2.04691 -1.01181 -3.10022 1.11995 -0.00304 3.11743 -0.02558 3.12589 -3.10820 0.07277 0.04899 -3.05322 -0.09774 3.01402 3.02697 -0.14445 3.06929 -0.10037 -0.05572 3.05780 0.01813 -3.14087 3.12250 -0.03649 3.13749 0.01777 0.03369 -3.08604 0.03365 -3.13225 -3.07985 0.03743 3.14136 -0.00886 -0.02944 3.10353 -0.03558 3.10234 3.12392 -0.02135 0.01141 -3.13247 3.13532 -0.00856 -0.04898 3.08179 3.07233 -0.08008 -3.09777 0.05461 0.06722 -3.06359 -0.01734 3.13463 3.10133 -0.02989 0.00244 -3.08181 -3.11234 0.08660 -3.10040 0.04480 -0.01496 3.13024 0.00096 3.13797 -3.13193 0.00508 0.02118 -3.13084 -3.11811 0.01306 -0.01210 -3.13947 3.11864 -0.00872 0.02031 -3.13551 -3.11666 0.01070 -0.00005 -0.00010 0.00007 -0.00001 0.00003 0.00008 0.00003 0.00003 0.00006 0.00013 0.00019 0.00006 0.00011 -0.00004 -0.00004 0.00005 0.00007 0.00011 -0.00004 0.00016 0.00006 0.00003 0.00010 -0.00001 0.00007 0.00002 0.00012 0.00001 0.00003 0.00000 0.00002 0.00002 0.00014 0.00001 0.00004 0.00002 0.00002 0.00002 0.00003 0.00021 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00005 0.00003 0.00002 -0.00005 -0.00017 0.00026 -0.00009 0.00003 0.00004 -0.00008 0.00011 -0.00014 0.00003 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00006 -0.00002 0.00008 0.00005 -0.00004 0.00000 -0.00002 -0.00006 0.00001 0.00005 -0.00002 0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00004 0.00003 0.00005 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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0.00028 -0.00248 -0.00246 0.00145 0.00140 0.00123 -0.00034 -0.00049 -0.00216 -0.00230 -0.00242 -0.00017 -0.00006 0.00025 0.00017 0.00034 0.00023 -0.00022 -0.00033 0.00055 0.00009 0.00116 0.00070 -0.00105 -0.00105 -0.00164 -0.00164 0.00097 0.00036 0.00108 0.00046 -0.00008 -0.00019 -0.00018 -0.00030 -0.00139 -0.00105 -0.00095 -0.00062 0.00107 0.00092 0.00062 0.00047 -0.00042 -0.00051 0.00022 0.00013 -0.00041 -0.00034 -0.00103 -0.00096 -0.00164 -0.00067 -0.00153 -0.00057 0.00233 0.00137 0.00201 0.00104 0.00007 -0.00004 0.00039 0.00028 0.00145 0.00162 0.00146 0.00164 -0.00073 -0.00064 -0.00087 -0.00078 -0.00006 -0.00028 0.00009 -0.00013 0.00004 0.00013 -0.00003 0.00006 0.00050 0.00039 0.00062 0.00050 -0.00051 -0.00040 -0.00028 -0.00017 2.66507 2.81216 2.66275 2.80561 2.39713 2.56620 2.59092 2.74231 2.80926 2.68128 2.73571 2.72755 2.71108 2.69871 2.69830 2.69730 2.84079 2.82312 2.68104 2.73450 2.62261 2.06778 2.66116 2.05825 2.64493 2.06940 2.65344 2.06861 2.06957 2.67571 2.07082 2.06938 2.08495 2.07912 2.08830 2.08539 2.07897 2.09000 2.00049 2.01666 2.06550 2.07254 2.03917 2.17137 2.11086 2.13546 2.03624 2.08579 2.15033 2.04670 2.09258 2.07056 2.11989 2.15961 2.02920 2.09418 2.13988 2.10671 2.03637 2.12110 2.04033 2.12144 2.12782 2.12250 2.03283 2.10431 2.06610 2.11138 2.08657 2.11318 2.08343 2.11821 2.07525 2.08970 2.08540 2.09279 2.10499 2.11189 2.04665 2.12460 2.14828 2.01834 2.11652 2.10692 2.08142 2.09484 2.07532 2.10348 2.10430 1.92550 1.83716 1.91437 1.93084 1.93154 1.92230 1.93531 1.83578 1.91561 1.93148 1.92527 1.91857 -1.96728 1.20114 -1.02288 -3.10634 1.10920 1.15025 -2.04739 -1.01397 -3.10253 1.11753 -0.00321 3.11737 -0.02533 3.12606 -3.10786 0.07300 0.04877 -3.05355 -0.09719 3.01411 3.02813 -0.14375 3.06825 -0.10142 -0.05736 3.05616 0.01911 -3.14050 3.12358 -0.03603 3.13741 0.01757 0.03350 -3.08633 0.03227 -3.13330 -3.08081 0.03680 -3.14075 -0.00794 -0.02882 3.10400 -0.03600 3.10183 3.12413 -0.02122 0.01101 -3.13280 3.13429 -0.00952 -0.05062 3.08112 3.07080 -0.08065 -3.09544 0.05598 0.06922 -3.06254 -0.01727 3.13459 3.10172 -0.02961 0.00389 -3.08019 -3.11087 0.08824 -3.10114 0.04416 -0.01583 3.12946 0.00090 3.13769 -3.13184 0.00494 0.02122 -3.13071 -3.11813 0.01312 -0.01160 -3.13908 3.11926 -0.00822 0.01981 -3.13591 -3.11694 0.01053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000051 0.008426 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304821e-06 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 11 21 13 22 12 9 18 6 7 11 8 9 10 15 14 16 12 12 17 13 14 23 19 24 18 25 20 26 27 20 28 29 30 31 32 33 34 35 1.4104 1.4883 1.4091 1.4847 1.2685 1.3579 1.371 1.4512 1.4865 1.4187 1.4474 1.4433 1.4345 1.4282 1.428 1.4273 1.5032 1.4938 1.4188 1.4469 1.3877 1.0942 1.4081 1.0892 1.3996 1.0951 1.404 1.0947 1.0951 1.4159 1.0958 1.095 1.1031 1.1002 1.105 1.1035 1.1001 1.106 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 9 6 6 7 5 5 8 5 5 10 6 6 14 4 4 6 7 7 12 1 1 5 3 3 9 2 2 11 8 8 13 7 7 19 8 8 18 10 10 20 4 4 16 15 15 20 17 17 19 1 1 1 30 30 31 2 2 2 33 33 34 1 2 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 21 21 21 21 21 21 22 22 22 22 22 22 21 22 18 7 11 11 8 9 9 10 15 15 14 16 16 6 12 12 12 17 17 5 13 13 9 10 10 11 14 14 13 23 23 19 24 24 18 25 25 20 26 26 16 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.6164 115.4949 118.3467 118.75 116.8251 124.4183 120.945 122.3517 116.6672 119.507 123.1988 117.2733 119.9044 118.6406 121.4472 123.7343 116.2776 119.9771 122.6007 120.7001 116.6855 121.5541 116.8575 121.57 121.9076 121.6011 116.4883 120.5399 118.4135 120.9675 119.5443 121.0671 119.3883 121.3607 118.89 119.7475 119.4826 119.9022 120.6151 120.9998 117.2581 121.7393 123.0831 115.6395 121.275 120.7143 119.2625 120.0227 118.9142 120.5195 120.5611 110.3341 105.2632 109.659 110.6213 110.6873 110.142 110.8878 105.2058 109.7554 110.6461 110.3207 109.9097 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 21 21 11 11 11 22 22 13 13 13 18 18 9 9 7 7 11 11 6 6 11 11 6 6 7 7 5 5 9 9 5 5 8 8 5 5 15 15 5 5 10 10 6 6 16 16 6 6 14 14 4 4 6 6 7 7 17 17 7 7 12 12 1 1 5 5 2 2 11 11 7 7 24 24 8 8 25 25 10 10 26 26 15 15 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 11 11 21 21 21 13 13 22 22 22 9 9 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 5 13 30 31 32 11 14 33 34 35 6 12 16 27 8 9 8 9 10 15 10 15 1 13 1 13 14 16 14 16 4 12 4 12 12 17 12 17 19 24 19 24 13 23 13 23 18 25 18 25 3 10 3 10 3 9 3 9 20 26 20 26 2 14 2 14 8 23 8 23 20 28 20 28 4 27 4 27 19 29 19 29 17 29 17 -112.5749 68.9612 -58.6895 -178.0599 63.482 65.9239 -117.2791 -57.9724 -177.6298 64.1685 -0.1742 178.6154 -1.4658 179.1005 -178.0868 4.1693 2.8072 -174.9368 -5.6002 172.6905 173.4328 -8.2765 175.8576 -5.751 -3.1924 175.1991 1.039 -179.9583 178.9063 -2.091 179.765 1.0179 1.9302 -176.8169 1.9281 -179.4648 -176.4627 2.1444 -180.0131 -0.5074 -1.6867 177.819 -2.0388 177.7508 178.9872 -1.2232 0.6539 -179.4772 179.6406 -0.4906 -2.8063 176.5735 176.0317 -4.5885 -177.4892 3.129 3.8513 -175.5305 -0.9936 179.601 177.6931 -1.7123 0.1397 -176.5747 -178.3239 4.9617 -177.64 2.5668 -0.8573 179.3496 0.0551 179.7924 -179.4464 0.2909 1.2136 -179.3838 -178.6543 0.7483 -0.6934 -179.8782 178.6851 -0.4998 1.1638 -179.6517 -178.5715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,15,17,16,18,14,8,7,10,13,6,5,9,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:35OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s6;s7;s1s5;s3s9s10;s2s11;s8s13;s7;s8;s10;s4s16;s15;s17s19;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657615 0.000000 6.436352 7.658319 0.000000 6.128367 6.377042 2.656029 0.000000 2.450332 3.692571 4.114808 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4.997352 2.472956 6.322408 5.205394 2.819486 4.480898 4.310245 5.919768 6.696840 1.408104 7.464521 2.428681 7.500900 0.000000 5.248337 7.748230 4.206969 6.181421 4.360551 5.194118 2.874549 6.620513 5.001921 2.456867 5.312972 3.788291 6.710480 7.261919 2.454446 7.569836 1.404009 7.342221 1.415934 0.000000 1.488266 3.045609 7.382304 7.032477 3.497995 4.658818 3.994799 4.995696 5.873628 5.327596 2.439830 6.185412 3.073565 4.332983 3.744007 6.369299 6.186720 7.225129 4.896661 6.018658 0.000000 3.026900 1.484674 8.577179 7.368228 4.425991 5.077775 5.495336 4.702696 6.498402 6.819570 3.119845 7.318995 2.447575 3.481465 5.577503 5.895387 7.940111 7.090899 6.900672 7.989414 3.529913 0.000000 4.581171 2.611310 7.080595 4.935266 3.999383 3.488559 5.484169 2.202025 4.660453 6.290584 3.455214 6.010097 2.147862 1.094187 6.400373 2.751674 7.694474 4.142535 7.775216 8.354952 5.053552 3.668574 0.000000 2.050592 4.780809 5.830670 6.356155 2.783481 4.213218 2.174634 5.225595 5.008156 3.433140 2.754334 4.732108 4.138905 5.181303 1.089199 6.570229 3.903181 7.003109 2.165893 3.437523 2.997211 4.800582 6.187773 0.000000 6.293152 5.026215 6.102233 3.419485 4.705168 3.469797 5.988233 2.189681 3.874527 6.234316 4.919264 5.375467 4.111078 2.731488 7.251914 1.095056 7.616419 2.172315 8.456364 8.627645 6.899846 6.043332 2.536997 7.408936 0.000000 6.389692 8.435904 2.405494 4.952304 4.675676 4.894737 3.450357 6.310001 4.108400 2.152661 5.974248 2.616330 7.174895 7.318835 3.908030 6.886726 1.094655 6.278630 3.436466 2.187809 7.202387 8.909834 8.366174 4.997048 7.981738 0.000000 7.551590 7.063955 4.736372 2.092476 5.354974 3.904489 6.178824 3.446375 3.310703 5.828450 6.155830 4.523655 5.867100 4.663915 7.593857 2.179336 6.997715 1.095133 8.509099 8.259964 8.281842 8.030391 4.873496 8.088296 2.525817 7.014240 0.000000 4.503415 7.263408 6.122538 7.590329 4.727995 5.970812 3.457257 7.237417 6.273479 3.915137 5.131663 5.405573 6.559839 7.473153 2.166109 8.439448 3.424570 8.547038 1.095807 2.181356 5.148801 7.221485 8.527147 2.484209 9.400306 4.351863 9.568714 0.000000 6.240697 8.805185 4.851350 7.077982 5.455545 6.259076 3.969576 7.693547 5.967845 3.450223 6.387822 4.654400 7.794921 8.356431 3.447312 8.600798 2.175290 8.294100 2.186485 1.095041 6.946729 8.999270 9.449332 4.342164 9.669302 2.535999 9.167775 2.521022 0.000000 2.138417 2.381216 7.956987 7.235827 3.960000 4.890897 4.757892 4.904387 6.203852 6.070104 2.717090 6.743709 2.790417 3.995873 4.708782 6.210524 7.058768 7.221850 5.933141 7.012156 1.103131 3.068366 4.514462 3.981295 6.577310 8.041376 8.232654 6.228216 7.974224 0.000000 2.070633 3.785548 8.145361 8.005964 4.346810 5.615807 4.602924 6.023408 6.794510 5.949983 3.329563 6.968555 4.009674 5.332608 4.016106 7.417421 6.632382 8.257754 4.982367 6.234284 1.100216 3.917753 6.023028 3.111472 7.951798 7.685734 9.325909 4.995579 7.064662 1.811702 0.000000 2.131318 3.777738 6.893709 6.731869 3.438917 4.529721 3.769371 5.008278 5.580565 4.941385 2.743301 5.772398 3.524347 4.585577 3.623342 6.312706 5.742396 7.028750 4.664716 5.636140 1.105013 4.499908 5.372979 3.135056 6.918711 6.699795 8.069206 5.001724 6.539153 1.816369 1.807986 0.000000 2.365062 2.142493 8.292360 7.438558 4.124310 5.045093 4.947636 4.986433 6.419983 6.330419 2.853029 7.030575 2.731866 3.965096 4.794377 6.294902 7.323701 7.362954 6.045838 7.217908 3.048843 1.103514 4.400624 3.923554 6.613036 8.341192 8.365889 6.268730 8.183095 2.916656 3.247752 4.078362 0.000000 3.796981 2.066718 9.614612 8.359965 5.429370 6.083265 6.480094 5.621245 7.517905 7.831707 4.066769 8.353327 3.332536 4.305815 6.471727 6.757287 8.929498 8.012335 7.763573 8.913850 3.954203 1.100123 4.305918 5.616520 6.794020 9.918015 8.919896 7.996551 9.902826 3.308332 4.178343 4.965960 1.812212 0.000000 3.730848 2.130114 8.599094 7.227064 4.659843 5.108995 5.772047 4.618770 6.468666 7.000704 3.548429 7.373914 2.761078 3.462467 5.976608 5.675157 8.154291 6.865703 7.289351 8.294195 4.484707 1.105954 3.528369 5.299242 5.753404 9.072464 7.744606 7.668054 9.309480 4.089658 4.915176 5.400227 1.813430 1.806117 0.000000 0.3759887 0.2821365 0.1675953 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11196 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -972.568828965935 -972.566663117864 0.002165848070 -972.260061820019 0.306601297845 -972.740795507081 -0.480733687063 -972.725159308474 0.015636198608 -972.827750279862 -0.102590971388 -972.837572947155 -0.009822667293 -972.841052972888 -0.003480025734 -972.841527192316 -0.000474219427 -972.841621458848 -0.000094266532 -972.841637335110 -0.000015876262 -972.841639265769 -0.000001930660 -972.841460066468 0.000179199301 -972.841460663668 -0.000000597200 -972.841460376547 0.000000287122 -972.841460782820 -0.000000406273 -972.841460806879 -0.000000024059 -972.841460807588 -0.000000000709 -972.841460807660 -0.000000000072 -972.841460807738 -0.000000000078 -972.841460807704 0.000000000034 -972.841460808 21 9.698408859504e+02 -5.722537594481e+03 2.053042627038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256855. IVT= 204596 IEndB= 204596 NGot= 2818572288 MDV= 2356849922 LenX= 2356849922 LenY= 2356788965 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53493468e+00 1.58184889e+00 6.39279454e-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 8 8 8 7 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 -0.021635436 0.016509448 0.019324770 0.018121075 0.012482738 -0.026364225 -0.060158509 -0.031265697 0.000998839 -0.008437825 0.006222137 -0.000147626 -0.010950840 0.021795909 0.002266624 0.005668536 0.003931811 0.001939412 0.015557660 0.002990834 -0.000763829 0.013224630 -0.000745163 -0.001492778 -0.018786972 -0.009241493 0.000553657 0.002642832 -0.012880939 -0.000236309 -0.012855699 -0.001072364 -0.001789262 0.023621545 0.025635807 -0.000323574 0.005875683 -0.047919122 0.003264646 0.017884429 0.009044810 -0.000956355 -0.000437909 0.019257260 0.000309642 0.002140814 -0.012826317 -0.000409722 -0.006768817 -0.000466028 0.000054725 0.004190757 -0.019387253 -0.000237229 0.005899652 0.005175066 -0.000381471 -0.016033445 0.002488814 0.000486689 0.012059307 0.020970181 -0.017657055 0.008162531 0.005803070 0.016456937 0.004552192 -0.001593485 -0.000155277 0.012264372 -0.004572910 0.000739947 0.005750906 -0.001540888 -0.000277548 -0.000317730 -0.008481602 -0.000153152 0.000312958 -0.007942915 -0.000075022 0.001083177 0.006031712 0.000112074 -0.006273342 0.002618833 0.000266570 0.006840405 -0.001439403 -0.001257880 -0.006352850 0.005984010 -0.001076671 0.002516400 -0.004839477 -0.002436678 -0.004844552 0.004045579 0.006609289 0.004135003 0.001973892 -0.003524892 0.001349062 -0.006746855 0.006332737 0.060158509 0.012426158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.868535018583 -972.869024564820 -0.000489546237 -972.869019414370 0.000005150451 -972.869026883687 -0.000007469318 -972.868975936275 0.000050947412 -972.868975382200 0.000000554076 -972.868976327361 -0.000000945161 -972.868976544610 -0.000000217249 -972.868976608998 -0.000000064388 -972.868976618700 -0.000000009702 -972.868976618862 -0.000000000162 -972.868976618888 -0.000000000026 -972.868976618895 -0.000000000006 -972.868976619 13 9.682199692921e+02 -5.667996317739e+03 2.026822285975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256855. IVT= 204596 IEndB= 204596 NGot= 2818572288 MDV= 2356849922 LenX= 2356849922 LenY= 2356788965 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= 30381 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 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 -18.805514 -18.801352 -18.742744 -14.006972 -9.990728 -9.986449 -9.980385 -9.959428 -9.956083 -9.953675 -9.949306 -9.946193 -9.943693 -9.942697 -9.938343 -9.930100 -9.929236 -9.921823 -9.918027 -9.915435 -9.911037 -9.910104 -0.989661 -0.965720 -0.938566 -0.874917 -0.810459 -0.788247 -0.745954 -0.724331 -0.704766 -0.690914 -0.679344 -0.650656 -0.648442 -0.610525 -0.589153 -0.583809 -0.558806 -0.543726 -0.507019 -0.497107 -0.487687 -0.480654 -0.459595 -0.445061 -0.434286 -0.427911 -0.425207 -0.422674 -0.411460 -0.407413 -0.398919 -0.393246 -0.387079 -0.385043 -0.380621 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0.000069707 0.000140572 0.000017868 0.000257382 -0.000062727 -0.000020073 0.000069434 0.000086340 -0.000059466 -0.000042745 0.000091329 -0.000031332 0.000236876 0.000257409 -0.000016583 -0.000165749 -0.000125452 0.000180726 -0.000023743 -0.000126092 -0.000034623 -0.000061652 -0.000060866 0.000020901 0.000084984 -0.000090140 -0.000020857 0.000008771 0.000003593 0.000005637 0.000069716 -0.000155277 -0.000000606 -0.000044409 -0.000016665 0.000012154 -0.000089376 0.000011552 -0.000007087 -0.000021987 0.000136881 0.000019291 -0.000145420 0.000072495 0.000155241 0.000125712 -0.000000166 -0.000001573 0.000036618 0.000006946 -0.000017982 -0.000009465 0.000008633 -0.000010105 0.000007756 -0.000023385 -0.000015731 -0.000009519 0.000005767 -0.000009154 0.000005421 -0.000026420 -0.000003762 0.000018643 0.000024501 0.000000575 -0.000020838 0.000004395 0.000017383 0.000100362 -0.000112330 -0.000024119 -0.000012233 0.000005836 0.000020020 0.000010996 -0.000000123 -0.000066471 -0.000032453 -0.000000578 0.000003109 0.000028585 -0.000033659 -0.000036244 -0.000047602 -0.000007067 0.000031349 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,15,17,16,18,14,8,7,10,13,6,5,9,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:35OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s6;s7;s1s5;s3s9s10;s2s11;s8s13;s7;s8;s10;s4s16;s15;s17s19;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000122691 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,19,20,15,17,16,18,14,8,7,10,13,6,5,9,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:35OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s6;s7;s1s5;s3s9s10;s2s11;s8s13;s7;s8;s10;s4s16;s15;s17s19;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6892.inp" -scrdir="/scratch/" chk=000122691-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 000122691 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 16 16 16 14 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 15.9949146 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 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 0 2 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 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| 0.000311 0.000092 0.069096 0.013865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.695167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.0850755668 246 580 246 76 76 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 35 35 35 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,15,17,16,18,14,8,7,10,13,6,5,9,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:35OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s6;s7;s1s5;s3s9s10;s2s11;s8s13;s7;s8;s10;s4s16;s15;s17s19;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800478 0.000000 6.547148 7.865098 0.000000 6.208821 6.479911 2.778964 0.000000 2.469016 3.782779 4.239312 3.793569 0.000000 3.759166 4.243473 3.713352 2.470598 1.451160 0.000000 2.997822 5.048464 3.718829 4.297386 1.486483 2.527963 0.000000 4.243460 3.712983 4.883210 2.852067 2.522135 1.447447 3.865766 0.000000 4.995435 5.682982 2.425788 1.357889 2.535872 1.443326 2.941115 2.460393 0.000000 4.421068 6.292762 2.413784 3.767751 2.523497 2.893740 1.434526 4.340715 2.548306 0.000000 1.410383 2.480148 5.650104 4.913853 1.418697 2.444723 2.570276 2.836446 3.790205 3.847197 0.000000 5.305123 6.624084 1.268529 2.431204 2.971997 2.551633 2.568707 3.849712 1.503184 1.493766 4.384790 0.000000 2.434495 1.409060 6.473720 5.108052 2.501158 2.834615 3.890402 2.432928 4.274867 5.022361 1.446951 5.241779 0.000000 3.717260 2.402524 6.165982 4.280026 2.905670 2.488999 4.390675 1.427965 3.777357 5.221644 2.466958 5.038152 1.387730 0.000000 2.814326 5.397505 4.858057 5.719211 2.563991 3.855227 1.428153 5.079082 4.365175 2.444397 3.075192 3.841562 4.513213 5.332039 0.000000 5.669997 4.892540 5.040292 2.435851 3.810247 2.472404 4.999088 1.427305 2.779986 5.158540 4.263021 4.281704 3.747234 2.490567 6.314143 0.000000 5.351657 7.523074 2.803024 4.906223 3.830971 4.311627 2.479746 5.758279 3.829563 1.418812 5.044782 2.479506 6.321537 6.618222 2.814141 6.531270 0.000000 6.467451 6.131670 4.149157 1.371038 4.261334 2.810414 5.128755 2.441776 2.343398 4.891245 5.077357 3.698191 4.874451 3.758012 6.536139 1.399568 6.138630 0.000000 4.128437 6.788895 5.051378 6.511586 3.851497 4.997351 2.472955 6.322408 5.205394 2.819485 4.480897 4.310245 5.919768 6.696841 1.408103 7.464521 2.428681 7.500900 0.000000 5.248337 7.748230 4.206969 6.181421 4.360552 5.194118 2.874550 6.620513 5.001921 2.456867 5.312972 3.788291 6.710481 7.261920 2.454446 7.569836 1.404009 7.342221 1.415934 0.000000 1.488265 3.045609 7.382304 7.032476 3.497995 4.658818 3.994798 4.995696 5.873628 5.327595 2.439829 6.185412 3.073565 4.332983 3.744006 6.369298 6.186720 7.225129 4.896660 6.018658 0.000000 3.026899 1.484674 8.577179 7.368228 4.425991 5.077775 5.495336 4.702696 6.498402 6.819569 3.119845 7.318996 2.447575 3.481465 5.577503 5.895387 7.940111 7.090899 6.900671 7.989414 3.529913 0.000000 4.581171 2.611310 7.080595 4.935266 3.999382 3.488558 5.484168 2.202025 4.660453 6.290583 3.455214 6.010097 2.147861 1.094186 6.400373 2.751674 7.694473 4.142535 7.775216 8.354952 5.053551 3.668574 0.000000 2.050592 4.780809 5.830670 6.356155 2.783481 4.213218 2.174633 5.225595 5.008156 3.433140 2.754334 4.732108 4.138905 5.181304 1.089199 6.570229 3.903181 7.003109 2.165893 3.437523 2.997211 4.800582 6.187772 0.000000 6.293153 5.026215 6.102233 3.419486 4.705168 3.469797 5.988234 2.189681 3.874527 6.234316 4.919265 5.375468 4.111077 2.731488 7.251915 1.095057 7.616419 2.172315 8.456364 8.627645 6.899846 6.043332 2.536997 7.408936 0.000000 6.389692 8.435904 2.405493 4.952303 4.675676 4.894737 3.450356 6.310000 4.108399 2.152660 5.974247 2.616330 7.174895 7.318835 3.908029 6.886726 1.094655 6.278630 3.436466 2.187809 7.202386 8.909833 8.366173 4.997048 7.981738 0.000000 7.551590 7.063955 4.736372 2.092475 5.354973 3.904489 6.178824 3.446375 3.310702 5.828450 6.155830 4.523655 5.867099 4.663914 7.593857 2.179336 6.997715 1.095132 8.509099 8.259964 8.281841 8.030390 4.873495 8.088295 2.525817 7.014239 0.000000 4.503415 7.263409 6.122538 7.590329 4.727995 5.970811 3.457257 7.237417 6.273479 3.915137 5.131663 5.405573 6.559839 7.473154 2.166109 8.439448 3.424570 8.547038 1.095807 2.181356 5.148801 7.221486 8.527146 2.484210 9.400306 4.351863 9.568714 0.000000 6.240697 8.805185 4.851349 7.077982 5.455545 6.259075 3.969576 7.693547 5.967845 3.450223 6.387821 4.654400 7.794921 8.356432 3.447312 8.600798 2.175290 8.294100 2.186485 1.095041 6.946729 8.999270 9.449332 4.342164 9.669302 2.535999 9.167775 2.521022 0.000000 2.138417 2.381216 7.956988 7.235827 3.960000 4.890897 4.757892 4.904388 6.203853 6.070104 2.717090 6.743710 2.790417 3.995873 4.708782 6.210524 7.058768 7.221850 5.933141 7.012157 1.103132 3.068366 4.514462 3.981295 6.577310 8.041376 8.232654 6.228216 7.974225 0.000000 2.070632 3.785547 8.145361 8.005963 4.346810 5.615806 4.602924 6.023408 6.794510 5.949983 3.329562 6.968555 4.009674 5.332608 4.016106 7.417420 6.632382 8.257754 4.982367 6.234284 1.100216 3.917752 6.023027 3.111472 7.951797 7.685734 9.325909 4.995579 7.064662 1.811702 0.000000 2.131318 3.777738 6.893709 6.731869 3.438917 4.529721 3.769371 5.008278 5.580565 4.941385 2.743301 5.772399 3.524348 4.585578 3.623342 6.312706 5.742396 7.028750 4.664716 5.636141 1.105013 4.499908 5.372978 3.135056 6.918711 6.699794 8.069206 5.001723 6.539153 1.816370 1.807986 0.000000 2.365062 2.142493 8.292360 7.438558 4.124310 5.045093 4.947636 4.986433 6.419984 6.330419 2.853029 7.030576 2.731867 3.965097 4.794377 6.294902 7.323701 7.362954 6.045837 7.217908 3.048843 1.103514 4.400625 3.923555 6.613036 8.341192 8.365889 6.268731 8.183095 2.916656 3.247752 4.078362 0.000000 3.796981 2.066718 9.614613 8.359965 5.429370 6.083265 6.480094 5.621245 7.517906 7.831707 4.066769 8.353327 3.332537 4.305816 6.471728 6.757287 8.929498 8.012335 7.763573 8.913851 3.954203 1.100123 4.305918 5.616521 6.794019 9.918015 8.919895 7.996552 9.902826 3.308332 4.178343 4.965960 1.812213 0.000000 3.730848 2.130115 8.599094 7.227063 4.659842 5.108995 5.772046 4.618771 6.468665 7.000703 3.548429 7.373914 2.761078 3.462467 5.976608 5.675156 8.154291 6.865703 7.289350 8.294195 4.484707 1.105953 3.528369 5.299242 5.753404 9.072463 7.744606 7.668054 9.309479 4.089657 4.915175 5.400226 1.813430 1.806117 0.000000 C18H13NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,15,17,16,18,14,8,7,10,13,6,5,9,12,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:35OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s6;s7;s1s5;s3s9s10;s2s11;s8s13;s7;s8;s10;s4s16;s15;s17s19;s1;s2;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759887 0.2821365 0.1675953 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= 12561 NPrTT= 65481 LenC2= 11196 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -972.610227781491 -972.587460324653 0.022767456838 -972.313661255352 0.273799069301 -972.726877377545 -0.413216122192 -972.787175373076 -0.060297995531 -972.863812943175 -0.076637570100 -972.866725144037 -0.002912200862 -972.868490527726 -0.001765383689 -972.868887671039 -0.000397143313 -972.868960287793 -0.000072616754 -972.868966238254 -0.000005950461 -972.868968080636 -0.000001842382 -972.868988215501 -0.000020134865 -972.868988452359 -0.000000236858 -972.868988328526 0.000000123833 -972.868988574210 -0.000000245685 -972.868988594799 -0.000000020588 -972.868988596047 -0.000000001249 -972.868988596152 -0.000000000105 -972.868988596096 0.000000000056 -972.868988596142 -0.000000000046 -972.868988596 21 9.682197966328e+02 -5.667995738094e+03 2.026821877298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256275. IVT= 204016 IEndB= 204016 NGot= 2818572288 MDV= 2356850502 LenX= 2356850502 LenY= 2356789545 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062735. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.29D+03 2.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.57D+02 2.36D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.24D+00 1.15D-01. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.46D-03 2.62D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.39D-07 4.42D-05. 18 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.92D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.45D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.076 8.088 293.210 -0.368 3.674 95.191 725.419 -16.160 630.788 -1.369 16.981 151.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2718S 2017-08-27T13:03:24.000+02:00 -18.80552 -18.80135 -18.74275 -14.00697 -9.99074 -9.98646 -9.98038 -9.95943 -9.95608 -9.95368 -9.94932 -9.94621 -9.94369 -9.94271 -9.93835 -9.93011 -9.92924 -9.92182 -9.91803 -9.91544 -9.91103 -9.91011 -0.98966 -0.96572 -0.93857 -0.87492 -0.81046 -0.78825 -0.74596 -0.72434 -0.70477 -0.69091 -0.67935 -0.65066 -0.64844 -0.61053 -0.58916 -0.58381 -0.55881 -0.54373 -0.50702 -0.49711 -0.48769 -0.48065 -0.45960 -0.44507 -0.43429 -0.42791 -0.42521 -0.42268 -0.41146 -0.40741 -0.39892 -0.39325 -0.38708 -0.38504 -0.38062 -0.37282 -0.35664 -0.35362 -0.34561 -0.34390 -0.32766 -0.31993 -0.31360 -0.30886 -0.29870 -0.28450 -0.26917 -0.24452 -0.23745 -0.23342 -0.23051 -0.20803 -0.20673 -0.19530 -0.12678 -0.07498 -0.06686 -0.05513 -0.02255 0.00514 0.01396 0.03726 0.04429 0.08382 0.09195 0.09658 0.10002 0.10840 0.11339 0.12132 0.12652 0.13160 0.13449 0.14267 0.14868 0.15234 0.15599 0.16074 0.16108 0.17202 0.17875 0.18832 0.19510 0.20157 0.20684 0.20983 0.21770 0.22182 0.22754 0.23457 0.23896 0.24642 0.25284 0.25808 0.26357 0.27044 0.27167 0.27796 0.28219 0.28585 0.29572 0.29675 0.30139 0.30501 0.31476 0.31887 0.32282 0.33616 0.33730 0.34594 0.34826 0.35822 0.36205 0.36741 0.36893 0.37575 0.37872 0.38207 0.38847 0.39444 0.40731 0.40996 0.42066 0.42651 0.42723 0.43855 0.44241 0.44673 0.46502 0.48788 0.49118 0.49907 0.50117 0.51224 0.51976 0.52630 0.53852 0.55121 0.55302 0.55473 0.58226 0.59559 0.59914 0.61175 0.62966 0.63356 0.63601 0.65129 0.66577 0.67722 0.68773 0.69791 0.72377 0.74113 0.74806 0.77879 0.80981 0.82080 0.83127 0.84083 0.85276 0.86493 0.87409 0.87826 0.89773 0.90172 0.91996 0.94511 0.95023 0.96158 0.97785 0.99396 0.99961 1.00544 1.03218 1.04063 1.05195 1.06498 1.09116 1.09836 1.10252 1.11622 1.13072 1.14398 1.16204 1.16824 1.17728 1.18251 1.18716 1.20645 1.21626 1.22442 1.26324 1.28254 1.35532 1.35695 1.38018 1.48322 1.49174 1.71193 1.72541 1.75288 22.23251 22.44406 22.47594 22.50432 22.51181 22.52180 22.57026 22.58664 22.59617 22.62754 22.67234 22.68233 22.69167 22.71356 22.73982 22.74831 22.78184 22.79562 31.53981 41.53545 41.55062 41.56657 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 O O O N 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 -0.321201 -0.300859 -0.149982 0.074134 0.285739 0.139469 0.240423 0.525538 -0.323244 0.230261 0.009836 -0.242324 0.247207 -0.655428 -0.374818 -0.348563 -0.403029 -0.378480 -0.246867 -0.245584 -0.527164 -0.524534 0.267518 0.308473 0.244486 0.297120 0.250897 0.230797 0.238658 0.264885 0.233601 0.235416 0.256661 0.234393 0.226568 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 O N C C C C C C C C C C C C C C C C C C -0.321201 -0.300859 -0.149982 0.074134 0.285739 0.139469 0.240423 0.525538 -0.323244 0.230261 0.009836 -0.242324 0.247207 -0.387910 -0.066345 -0.104077 -0.105909 -0.127582 -0.016071 -0.006926 0.206736 0.193088 0.00000 2.67546120e+00 -1.35588598e+00 -1.11763768e-01 3.02076483e+02 8.08774398e+00 2.93209810e+02 -3.68048501e-01 3.67389555e+00 9.51909228e+01 -9.7091 -7.5793 -0.0007 -0.0004 -0.0004 4.3567 34.1552 46.4761 65.3076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1207 46.2794 65.2925 97.5778 107.9406 117.3782 140.7042 152.9048 156.2463 178.6085 231.8361 241.1652 258.5075 311.0632 314.4957 324.8818 343.5893 355.6998 377.8810 387.3040 429.9849 433.4555 443.6510 496.9761 521.1958 554.7928 582.1857 599.9150 628.8846 636.2882 657.1742 673.5901 709.1846 742.1908 766.1356 772.2788 806.3601 832.2630 840.9844 873.1956 880.2140 887.8917 907.7325 938.3171 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