Gaussian 09 GINC-KIMIK2026 CBGUSER 000242401 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.11339999999973 0 1 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1594.inp" -scrdir="/scratch/" chk=000242401.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 000242401 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 11 13 5 13 25 5 6 7 8 9 10 11 23 12 24 15 26 16 27 12 28 14 18 19 17 29 17 30 31 20 32 21 33 22 34 22 35 36 1.9092 1.2136 1.4271 1.4143 1.0277 1.4203 1.4803 1.3997 1.4076 1.4031 1.4034 1.3953 1.0928 1.3939 1.0981 1.3974 1.0894 1.3972 1.0895 1.3968 1.0922 1.4995 1.4011 1.4008 1.3987 1.0892 1.3989 1.0893 1.0887 1.3977 1.0914 1.3976 1.0902 1.3989 1.0895 1.3993 1.0893 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 6 6 15 6 6 16 1 1 7 8 8 11 2 2 3 13 13 18 9 9 17 10 10 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 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 21 21 21 22 22 22 13 25 25 6 7 7 4 8 8 9 10 10 11 23 23 12 24 24 15 26 26 16 27 27 7 12 12 11 28 28 3 14 14 18 19 19 17 29 29 17 30 30 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 126.2186 115.808 117.9661 121.7433 119.5142 118.7425 118.2922 121.9903 119.7168 119.9567 120.0339 120.0089 119.7247 119.444 120.8312 120.2708 120.1585 119.5707 119.8285 119.862 120.3085 119.8292 119.8701 120.2981 119.2779 119.453 121.2691 119.5043 119.6713 120.8244 122.9732 124.1386 112.8838 118.6155 120.7883 120.5617 120.1817 119.8423 119.9756 120.1777 119.8436 119.9783 119.9738 120.0176 120.0081 119.5612 120.0336 120.403 119.5489 120.3787 120.0683 120.0662 119.8636 120.0693 120.085 119.8887 120.026 120.1729 119.9174 119.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 25 25 5 5 25 25 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 4 4 23 23 5 5 24 24 6 6 26 26 6 6 27 27 1 1 7 7 2 2 3 3 13 13 19 19 13 13 18 18 9 9 29 29 10 10 30 30 14 14 32 32 14 14 33 33 18 18 34 34 19 19 35 35 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 8 4 8 2 14 2 14 3 8 3 8 9 10 9 10 11 23 11 23 12 24 12 24 15 26 15 26 16 27 16 27 1 12 1 12 11 28 11 28 17 29 17 29 17 30 17 30 8 28 8 28 18 19 18 19 20 32 20 32 21 33 21 33 16 31 16 31 15 31 15 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 -179.2302 1.0808 -0.2324 -179.9214 1.3657 -179.3704 -177.6129 1.6511 0.4316 -179.8721 -179.557 0.1394 -98.2885 81.9749 81.7002 -98.0364 -0.1146 179.9942 179.8965 0.0053 179.6181 -0.4179 -0.0666 179.8974 -179.8139 -0.1698 -0.0772 179.5669 179.7886 0.3772 0.0522 -179.3593 -179.9847 0.0172 -0.095 179.9068 -0.0307 179.9822 -179.995 0.018 -0.0082 179.7807 -179.6507 0.1382 0.0584 -179.7231 179.4673 -0.3142 -179.9417 0.0452 0.0565 -179.9566 58.2244 -119.6516 -121.0295 61.0944 -178.6531 0.7995 -0.7721 178.6805 178.3655 -0.8926 0.5309 -178.7272 0.1187 179.8727 -179.67 0.084 -0.1439 -179.8979 179.6374 -0.1167 0.4599 -179.9023 -178.9906 0.6472 0.0225 -179.7802 179.2829 -0.5197 0.0875 179.8208 -179.5496 0.1837 -0.3306 179.9361 179.4718 -0.2616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 216 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 11296 LenP2D= 36040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 4.76D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00504 0.00811 0.01343 0.01475 0.01689 0.01752 0.01833 0.01886 0.01973 0.02042 0.02070 0.02076 0.02089 0.02093 0.02095 0.02100 0.02104 0.02105 0.02106 0.02108 0.02111 0.02113 0.02114 0.02117 0.02124 0.02128 0.02139 0.02146 0.02154 0.02404 0.02817 0.04463 0.15144 0.15805 0.15909 0.15978 0.15993 0.15996 0.15998 0.16000 0.16000 0.16000 0.16006 0.16018 0.16025 0.16370 0.18032 0.21931 0.21999 0.22004 0.22039 0.22350 0.22846 0.23104 0.23410 0.23692 0.24439 0.24530 0.24971 0.25025 0.25348 0.27200 0.29592 0.33472 0.34175 0.34487 0.34554 0.34575 0.34684 0.34825 0.34847 0.34870 0.34877 0.34892 0.34898 0.34920 0.34980 0.35343 0.38568 0.41296 0.41502 0.41619 0.41677 0.41980 0.42404 0.42889 0.43638 0.43718 0.45182 0.45376 0.45446 0.45755 0.45832 0.45854 0.45902 0.46040 0.46309 0.46666 0.48704 0.53700 0.84490 RFO step: Lambda=-4.17496223D-10. 1 2 0.00049046 0.00000015 0.00000009 0.00000001 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 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 3.71392 2.40202 2.68301 2.63945 1.93399 2.71266 2.83003 2.67744 2.68516 2.68721 2.69166 2.65813 2.06681 2.66423 2.06219 2.66819 2.07118 2.67018 2.07230 2.66090 2.06668 2.85198 2.68183 2.68583 2.67300 2.07037 2.67210 2.07032 2.07003 2.66316 2.06877 2.66837 2.07348 2.67441 2.06986 2.67219 2.06997 2.07036 2.24771 2.00046 2.03477 2.13806 2.07337 2.07170 2.05850 2.13249 2.09156 2.09769 2.11903 2.06588 2.10157 2.07872 2.10244 2.10334 2.07487 2.10497 2.10890 2.08013 2.09403 2.10764 2.08788 2.08659 2.07932 2.09023 2.11360 2.08251 2.09248 2.10818 2.15389 2.11843 2.01069 2.03826 2.16629 2.07845 2.09923 2.08897 2.09498 2.09884 2.08732 2.09693 2.08582 2.09875 2.09859 2.10429 2.05877 2.12010 2.09932 2.11856 2.06464 2.09593 2.09200 2.09526 2.09826 2.08941 2.09547 2.08995 2.09798 2.09521 -3.10672 0.07308 0.00984 -3.09354 0.06504 -3.09675 -3.05111 0.07029 0.05730 -3.12157 -3.07271 0.03160 -2.22442 0.95460 0.90561 -2.19857 -0.02232 -3.13163 3.13040 0.02110 3.08467 -0.05226 -0.01801 3.12824 -3.11399 0.04439 -0.00869 -3.13350 3.11524 0.02358 0.01041 -3.08125 -3.13318 -0.00090 -0.02432 3.10797 -0.00532 3.14070 3.13153 -0.00564 -0.00011 -3.13799 3.12456 -0.01332 -0.00334 -3.12992 3.08835 -0.03823 -3.13599 0.00115 0.01497 -3.13109 0.29493 -2.82545 -2.82692 0.33588 -3.14035 -0.00547 -0.01885 3.11603 3.13592 0.03414 0.01599 -3.08579 0.00737 3.14145 -3.13796 -0.00387 -0.00564 -3.13973 3.12085 -0.01324 0.00735 -3.13629 -3.12730 0.01225 -0.00167 -3.13205 3.10132 -0.02905 0.00720 3.13875 -3.13234 -0.00079 -0.01002 -3.14158 3.12032 -0.01124 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00050 -0.00054 -0.00052 -0.00056 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00006 -0.00004 -0.00010 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00002 3.71392 2.40202 2.68300 2.63944 1.93398 2.71267 2.83002 2.67744 2.68516 2.68721 2.69166 2.65813 2.06681 2.66423 2.06220 2.66818 2.07118 2.67018 2.07230 2.66090 2.06668 2.85200 2.68183 2.68583 2.67300 2.07037 2.67210 2.07032 2.07003 2.66316 2.06877 2.66837 2.07348 2.67441 2.06986 2.67218 2.06997 2.07035 2.24772 2.00046 2.03476 2.13806 2.07336 2.07170 2.05851 2.13248 2.09156 2.09768 2.11905 2.06587 2.10157 2.07872 2.10245 2.10334 2.07487 2.10497 2.10891 2.08013 2.09402 2.10764 2.08789 2.08658 2.07931 2.09023 2.11361 2.08251 2.09248 2.10819 2.15389 2.11840 2.01071 2.03823 2.16633 2.07844 2.09923 2.08896 2.09499 2.09884 2.08731 2.09693 2.08582 2.09875 2.09859 2.10430 2.05876 2.12010 2.09933 2.11861 2.06459 2.09593 2.09199 2.09526 2.09826 2.08940 2.09547 2.08995 2.09798 2.09521 -3.10691 0.07291 0.00980 -3.09357 0.06501 -3.09676 -3.05129 0.07014 0.05728 -3.12160 -3.07271 0.03159 -2.22443 0.95458 0.90557 -2.19860 -0.02233 -3.13163 3.13042 0.02111 3.08467 -0.05223 -0.01800 3.12829 -3.11399 0.04438 -0.00869 -3.13351 3.11526 0.02362 0.01042 -3.08122 -3.13317 -0.00088 -0.02431 3.10798 -0.00532 3.14070 3.13150 -0.00567 -0.00012 -3.13799 3.12456 -0.01331 -0.00335 -3.12992 3.08833 -0.03824 -3.13599 0.00113 0.01496 -3.13110 0.29442 -2.82599 -2.82745 0.33532 -3.14035 -0.00546 -0.01881 3.11607 3.13592 0.03407 0.01595 -3.08589 0.00738 3.14146 -3.13795 -0.00387 -0.00565 -3.13973 3.12084 -0.01325 0.00733 -3.13629 -3.12731 0.01225 -0.00167 -3.13205 3.10139 -0.02899 0.00718 3.13874 -3.13237 -0.00081 -0.00999 -3.14157 3.12035 -0.01123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002734 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489087e-09 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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 11 13 5 13 25 5 6 7 8 9 10 11 23 12 24 15 26 16 27 12 28 14 18 19 17 29 17 30 31 20 32 21 33 22 34 22 35 36 1.9653 1.2711 1.4198 1.3967 1.0234 1.4355 1.4976 1.4168 1.4209 1.422 1.4244 1.4066 1.0937 1.4099 1.0913 1.4119 1.096 1.413 1.0966 1.4081 1.0936 1.5092 1.4192 1.4213 1.4145 1.0956 1.414 1.0956 1.0954 1.4093 1.0947 1.412 1.0972 1.4152 1.0953 1.4141 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 6 6 15 6 6 16 1 1 7 8 8 11 2 2 3 13 13 18 9 9 17 10 10 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 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 21 21 21 22 22 22 13 25 25 6 7 7 4 8 8 9 10 10 11 23 23 12 24 24 15 26 26 16 27 27 7 12 12 11 28 28 3 14 14 18 19 19 17 29 29 17 30 30 16 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 128.7841 114.6182 116.5835 122.5019 118.7951 118.6998 117.9436 122.1825 119.8378 120.1889 121.4113 118.3662 120.411 119.1018 120.4611 120.5123 118.8813 120.6058 120.8312 119.1828 119.979 120.7589 119.6268 119.553 119.136 119.7613 121.1005 119.3191 119.8904 120.79 123.4089 121.3769 115.2039 116.7835 124.1194 119.0863 120.277 119.689 120.0336 120.2544 119.5947 120.1453 119.5089 120.2493 120.2404 120.5669 117.9589 121.473 120.2823 121.3847 118.2949 120.0879 119.8626 120.0495 120.2215 119.7141 120.0613 119.7454 120.2053 120.0469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 25 25 5 5 25 25 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 4 4 23 23 5 5 24 24 6 6 26 26 6 6 27 27 1 1 7 7 2 2 3 3 13 13 19 19 13 13 18 18 9 9 29 29 10 10 30 30 14 14 32 32 14 14 33 33 18 18 34 34 19 19 35 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 8 4 8 2 14 2 14 3 8 3 8 9 10 9 10 11 23 11 23 12 24 12 24 15 26 15 26 16 27 16 27 1 12 1 12 11 28 11 28 17 29 17 29 17 30 17 30 8 28 8 28 18 19 18 19 20 32 20 32 21 33 21 33 16 31 16 31 15 31 15 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 -178.0018 4.1873 0.564 -177.2469 3.7263 -177.4305 -174.8157 4.0275 3.2829 -178.853 -176.0535 1.8105 -127.4497 54.6944 51.8874 -125.9685 -1.279 -179.4293 179.359 1.2087 176.7384 -2.9943 -1.0322 179.2351 -178.4182 2.5434 -0.4978 -179.5361 178.4903 1.3512 0.5965 -176.5426 -179.5182 -0.0513 -1.3932 178.0737 -0.3047 179.9486 179.4234 -0.3234 -0.0065 -179.7937 179.0242 -0.7629 -0.1916 -179.3314 176.9495 -2.1903 -179.6788 0.0656 0.8577 -179.398 16.8981 -161.8866 -161.9708 19.2445 -179.9289 -0.3132 -1.0803 178.5354 179.6747 1.9558 0.9162 -176.8026 0.422 179.992 -179.7916 -0.2216 -0.3234 -179.8934 178.8117 -0.7583 0.4212 -179.6962 -179.1808 0.7018 -0.0959 -179.4532 177.6925 -1.6647 0.4124 179.8369 -179.47 -0.0455 -0.5738 -179.9992 178.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.11339999999973 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.962759 0.000000 6.127184 2.311109 0.000000 4.175921 4.325103 2.444435 0.000000 4.700604 2.921141 1.427082 1.420320 0.000000 5.332194 5.121995 2.875546 1.480317 2.533967 0.000000 2.863158 5.280942 3.726573 1.399728 2.436255 2.478580 0.000000 4.171603 2.795697 2.479151 2.445539 1.407579 3.814321 2.807640 0.000000 5.968131 5.856939 3.632341 2.496849 3.454608 1.403079 3.270890 4.692827 0.000000 6.135824 5.600059 3.400011 2.498110 3.333201 1.403418 3.399279 4.607040 2.430606 0.000000 1.909214 5.189424 4.218031 2.417229 2.791391 3.762655 1.395331 2.410797 4.545846 4.640271 0.000000 2.866839 4.127098 3.747535 2.814471 2.429495 4.294488 2.433377 1.393935 5.139385 5.143790 1.396809 0.000000 7.078082 1.213592 1.414276 3.786731 2.534132 4.280552 4.965746 3.008978 4.953290 4.684467 5.199221 4.401831 0.000000 8.471909 2.400757 2.428546 4.847792 3.805733 4.943849 6.154889 4.485133 5.433396 5.130541 6.570872 5.871529 1.499458 0.000000 7.207494 6.885391 4.620333 3.778158 4.698003 2.423170 4.540001 6.007539 1.397378 2.800042 5.871663 6.505095 5.856027 6.034467 0.000000 7.346182 6.669211 4.440845 3.778914 4.609813 2.423342 4.632824 5.940991 2.800150 1.397227 5.944613 6.508450 5.631522 5.764615 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2.345184 4.347181 0.000000 3.041667 4.658490 4.654983 3.944818 3.446961 5.441638 3.443342 2.172669 6.268562 6.310329 2.180672 1.093640 5.133741 6.637879 7.661012 7.696260 8.292871 7.443560 7.471246 8.837946 8.863055 9.475218 4.346513 2.510477 5.490644 5.989282 6.071916 0.000000 7.538862 8.241954 5.927328 4.703959 5.822305 3.452777 5.133533 7.046298 2.173998 3.918268 6.478129 7.331961 7.168874 7.393064 1.095595 3.438079 2.179997 8.774460 6.554968 9.354016 7.315126 8.705253 4.660877 7.924221 5.167945 2.502280 5.013838 8.380708 0.000000 8.537710 6.847184 4.820906 4.720460 5.282937 3.454484 5.749678 6.630403 3.918345 2.173904 6.995119 7.383606 5.719965 5.598445 3.438808 1.095566 2.180744 6.647823 4.931534 7.059267 5.477041 6.536214 5.749964 7.231541 3.945354 5.014343 2.495204 8.435698 4.347369 0.000000 8.930516 8.346000 6.078107 5.446522 6.353883 3.949310 6.231392 7.737087 3.444214 3.444572 7.624267 8.294796 7.153399 7.041091 2.182160 2.181636 1.095413 8.259891 6.076297 8.607623 6.544126 7.834679 5.916090 8.490448 5.129547 4.348505 4.344903 9.387677 2.514676 2.515914 0.000000 9.541107 2.470300 3.990306 6.377852 5.103439 6.769441 7.548482 5.304581 7.868215 6.444328 7.665656 6.672573 2.640043 2.160855 8.565837 7.279577 8.303519 1.094748 3.429417 2.189872 3.917721 3.449017 8.510001 4.600404 4.421869 8.340429 5.830001 7.092231 9.487709 7.340819 9.064087 0.000000 8.463845 4.085602 2.674180 4.354944 3.914235 3.877503 5.732803 5.075332 4.421625 3.645993 6.557109 6.296654 2.856652 2.201880 4.721799 4.003479 4.531631 3.454209 1.097239 3.923258 2.160232 3.431573 6.323019 5.209133 1.988842 5.012531 3.806130 7.205175 5.485044 4.364387 5.193875 4.348025 0.000000 11.831110 4.886636 5.845369 8.262382 7.166678 8.285427 9.569961 7.631437 9.220192 7.721030 9.900090 9.032737 4.667518 3.446711 9.598366 8.168277 9.109410 2.173247 3.922321 1.095321 3.440642 2.180615 10.430205 7.032228 5.906379 9.811210 7.208715 9.539629 10.443017 8.002926 9.634252 2.526309 5.018469 0.000000 10.933972 5.838454 4.999141 6.778615 6.331485 6.110457 8.168377 7.431170 6.491549 5.561504 9.022958 8.714190 4.759019 3.447396 6.372925 5.420894 5.848484 3.918643 2.174179 3.440903 1.095381 2.179733 8.692456 7.404774 4.351394 7.159210 5.657465 9.579941 6.978071 5.375019 6.110129 5.012894 2.475294 4.347669 0.000000 12.415574 6.156203 6.218513 8.415546 7.637910 8.018504 9.816394 8.471081 8.660103 7.362232 10.453098 9.862208 5.442988 3.936087 8.694437 7.401346 8.090120 3.440513 3.442271 2.182504 2.179747 1.095585 10.499351 8.142002 5.875717 9.326225 7.132881 10.570073 9.392686 7.169910 8.380191 4.358970 4.330659 2.514905 2.511358 0.000000 0.3521320 0.1120088 0.0872647 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 11239 LenP2D= 35862. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 5.09D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -874.299997693615 -874.295548249625 0.004449443990 -874.511219284422 -0.215671034796 -874.526832550014 -0.015613265593 -874.635071252493 -0.108238702478 -874.637476299975 -0.002405047482 -874.638232044560 -0.000755744585 -874.638376658347 -0.000144613788 -874.638383021821 -0.000006363473 -874.638383678779 -0.000000656958 -874.638383750232 -0.000000071454 -874.638383762868 -0.000000012636 -874.638383763643 -0.000000000775 -874.638383763778 -0.000000000135 -874.638383763817 -0.000000000039 -874.638383764 15 8.622600097640e+02 -5.153540824820e+03 1.854156387643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418363. IVT= 207613 IEndB= 207613 NGot= 939524096 MDV= 454918109 LenX= 454918109 LenY= 454855667 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.06700584e+00 1.90675362e+00 -1.46217845e-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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020429328 -0.005025215 0.000263649 0.001224582 -0.075060143 0.000784647 -0.001732070 -0.000678371 0.002107595 0.001555081 -0.001544478 -0.000117687 0.012141774 0.005381083 -0.000455147 0.000552783 -0.008109557 0.000998107 -0.005551618 0.004984649 0.000250699 0.010604746 -0.013549992 0.001219526 -0.001543750 -0.000628088 0.006906776 0.001662810 -0.002718528 -0.006454630 0.002274663 -0.001245984 0.000170072 -0.004393516 -0.008091421 0.000505578 -0.007442384 0.073561894 -0.002265024 -0.009509406 -0.005365725 -0.001408301 -0.000297626 0.007218134 0.008955664 0.002665401 0.005197827 -0.010216572 0.002545626 0.010459660 -0.000874059 0.001439797 -0.006765224 -0.006188074 -0.005513685 0.004193497 0.005173497 0.005974510 -0.003065377 -0.008255531 0.003206810 0.007063769 0.007582433 0.010005082 0.006097318 0.000613710 -0.000293259 0.000389109 -0.000128748 -0.003529517 0.005167588 -0.000468884 0.000909584 -0.003494318 -0.000195951 -0.000915158 -0.002254912 0.003342819 -0.000140570 -0.002828856 -0.002984793 -0.000778898 -0.000889731 0.000089942 -0.000008290 0.002738331 0.003559010 0.001002945 0.001818061 -0.003866898 0.001174045 0.004603326 -0.000369821 -0.001273145 -0.001908768 -0.001232988 -0.002831674 0.000473170 0.002858424 0.002612700 -0.000528864 -0.003036507 0.001181229 0.002563873 0.003123784 0.003449723 0.001842265 0.000013684 0.075060143 0.011228048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.654262239050 -874.654319863347 -0.000057624298 -874.654319908167 -0.000000044820 -874.654320007045 -0.000000098878 -874.654320111273 -0.000000104228 -874.654320118745 -0.000000007471 -874.654320118974 -0.000000000229 -874.654320119026 -0.000000000052 -874.654320118975 0.000000000051 -874.654320119 9 8.613109435023e+02 -5.127330478483e+03 1.841496188322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418363. IVT= 207613 IEndB= 207613 NGot= 939524096 MDV= 454918109 LenX= 454918109 LenY= 454855667 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744737 -14.049909 -10.015523 -9.968619 -9.962194 -9.939529 -9.937039 -9.933416 -9.928481 -9.926710 -9.926393 -9.925721 -9.925274 -9.924757 -9.924693 -9.923759 -9.923418 -9.922226 -9.920363 -9.917761 -9.912887 -0.958600 -0.874953 -0.806891 -0.793544 -0.791075 -0.750722 -0.720195 -0.706997 -0.694179 -0.690775 -0.677047 -0.668990 -0.602296 -0.589263 -0.570364 -0.563124 -0.554438 -0.538822 -0.526580 -0.507060 -0.485356 -0.474548 -0.445803 -0.436995 -0.426937 -0.420419 -0.414962 -0.413042 -0.404636 -0.396252 -0.393014 -0.391297 -0.388113 -0.385103 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21389 0.78523 0.95971 1.34663 1.35334 0.20347 0.51985 0.55626 0.01029 0.02973 0.02192 1.13251 0.85919 0.97128 0.86759 1.32411 1.02990 1.02505 0.44957 0.22106 0.38640 1.15911 0.83109 0.81951 0.76744 0.96617 1.00743 1.15343 0.12518 0.18074 0.46728 1.17430 0.81382 0.74647 0.46939 0.91218 0.89368 0.80764 -0.09823 -0.13019 0.24804 1.17436 0.81393 0.75911 0.36837 0.81619 0.94514 0.81298 -0.08496 -0.12486 0.20666 1.17436 0.81384 0.74940 0.47376 0.81816 0.89895 0.88124 0.14954 -0.11294 -0.11394 1.17436 0.81393 0.75196 0.55463 0.92388 0.92271 0.77673 0.07731 0.08581 0.22608 1.17435 0.81401 0.75283 0.55678 0.94010 0.92331 0.76203 0.07098 0.11397 0.23497 1.17440 0.81399 0.75263 0.56356 0.80778 0.91451 0.88448 0.22944 0.05939 0.19176 1.17438 0.81399 0.74923 0.56612 0.80687 0.92287 0.88376 0.22448 0.09925 0.18352 1.17451 0.81398 0.74428 0.68508 0.76386 0.93679 0.82929 -0.01983 0.04903 0.27217 1.17439 0.81404 0.75454 0.54670 0.90637 0.94381 0.76448 -0.06361 0.12887 0.22082 1.17451 0.81398 0.78841 0.25214 0.88690 0.85903 0.74643 0.11303 0.05968 0.17710 1.17436 0.81388 0.75237 0.48332 0.89876 0.89382 0.81033 -0.05714 -0.15028 0.14383 1.17442 0.81413 0.75583 0.53145 0.79932 0.91900 0.88363 0.17501 0.05325 0.11958 1.17442 0.81414 0.75568 0.52854 0.80407 0.91079 0.88708 0.21623 0.00223 0.13146 1.17442 0.81416 0.75574 0.53924 0.79854 0.93594 0.86633 0.17492 0.14392 0.03593 1.17440 0.81401 0.75551 0.56217 0.90577 0.92997 0.76919 0.02607 0.18725 0.21363 1.17438 0.81401 0.75107 0.56601 0.92718 0.88984 0.79437 0.12995 0.07472 0.21840 1.17441 0.81414 0.75583 0.52993 0.92901 0.89529 0.78104 0.09867 0.02969 0.21718 1.17441 0.81413 0.75534 0.52471 0.90480 0.91307 0.78699 -0.01862 0.17112 0.21724 1.17444 0.81415 0.75874 0.52697 0.93038 0.89433 0.77092 0.12792 0.03920 0.19074 0.51234 0.21909 0.50264 0.18022 0.49185 0.17124 0.51454 0.23059 0.51471 0.20708 0.51192 0.23694 0.51525 0.25213 0.51518 0.24986 0.51519 0.24893 0.50956 0.21388 0.51703 0.26479 0.51525 0.25047 0.51546 0.25262 0.51524 0.25052 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 Br O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.000330 -0.266668 -0.477393 0.162890 0.313069 0.267627 -0.307393 -0.343332 -0.391949 -0.424475 -0.249161 -0.190407 0.128784 0.236748 -0.225618 -0.224644 -0.239152 -0.337966 -0.339922 -0.225208 -0.243189 -0.227796 0.268575 0.317138 0.336909 0.254868 0.278209 0.251141 0.232628 0.234957 0.235881 0.276557 0.218182 0.234280 0.231915 0.234243 0.00000 1.05099310e+00 2.00948502e+00 6.41303244e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6714 5.1076 0.1630 5.7663 -134.0890 -130.9780 -137.6518 0.0053 -4.5938 3.2754 0.1506 3.2616 -3.4122 0.0053 -4.5938 3.2754 311.9115 117.6634 -14.1148 44.7911 49.7829 -10.2970 47.9519 32.6045 3.0250 -2.5086 -8294.2382 -3458.3323 -417.9124 -490.3933 172.1741 -339.1477 9.8626 290.3642 -13.2168 -2078.4212 -1598.9532 -682.0550 96.1106 52.1964 -168.8911 0 -874.6543201 6.131E-9 2.904E-6 0.1119564,2.4249545,-2.5369109,0.0039059,-3.4154007,2.4352035 C01 [X(C19H14Br1N1O1)] 1.0509931 2.009485 0.0641303 @ -0.000002672 0.000003664 -0.000006572 -0.000000151 -0.000002403 -0.000002930 -0.000001774 -0.000004136 -0.000002262 -0.000001353 0.000004885 -0.000000156 -0.000000263 0.000004794 -0.000003556 0.000002342 -0.000004357 -0.000003159 -0.000003327 -0.000000124 -0.000001909 -0.000003264 0.000000071 -0.000004244 0.000000866 0.000002545 0.000001310 0.000000873 0.000003211 0.000003977 0.000002958 0.000004732 -0.000005092 -0.000003543 0.000001236 -0.000005457 -0.000005869 0.000002291 0.000000214 0.000004611 -0.000000382 0.000000491 0.000001355 -0.000000189 0.000001545 0.000002422 0.000002462 0.000004130 0.000003232 0.000001326 0.000003259 -0.000003546 -0.000001388 0.000000308 -0.000002880 -0.000005697 0.000001727 0.000000254 -0.000002789 0.000002605 0.000003400 -0.000003442 0.000002563 -0.000000965 -0.000002546 0.000003699 0.000000389 0.000003093 -0.000002564 -0.000001958 0.000000648 -0.000004174 0.000002068 -0.000000384 0.000000839 -0.000000358 0.000000143 -0.000000269 0.000001603 0.000003130 -0.000000538 -0.000002801 0.000002471 -0.000006393 0.000001609 -0.000000967 0.000003337 0.000003626 0.000001586 0.000003476 0.000003583 0.000000389 0.000004947 -0.000000278 -0.000001398 -0.000000866 0.000000197 -0.000000944 0.000000940 -0.000000926 -0.000003099 0.000001094 0.000000228 -0.000003933 0.000005010 0.000000310 -0.000004499 0.000004672 338.11339999999973 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242401 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.11339999999973 0 1 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22151.inp" -scrdir="/scratch/" chk=000242401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242401 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000045 0.093226 0.027123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.8689953981 249 579 249 75 75 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 36 36 36 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 0 338.11339999999973 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.132993 0.000000 6.203801 2.349814 0.000000 4.257427 4.400860 2.446729 0.000000 4.786094 2.987129 1.419786 1.435478 0.000000 5.415550 5.201870 2.906396 1.497588 2.571694 0.000000 2.921135 5.371968 3.737461 1.416839 2.455065 2.507609 0.000000 4.250389 2.886219 2.486733 2.471705 1.420925 3.861740 2.825200 0.000000 5.764287 6.327307 4.028526 2.531129 3.700028 1.422009 3.088584 4.895800 0.000000 6.503332 5.306477 3.084643 2.548539 3.210916 1.424365 3.650371 4.556327 2.444492 0.000000 1.965320 5.298466 4.238927 2.450243 2.820801 3.807279 1.406624 2.431992 4.440690 4.863453 0.000000 2.931305 4.235392 3.768648 2.851208 2.457835 4.348126 2.451016 1.409852 5.200582 5.241900 1.408088 0.000000 7.187196 1.271092 1.396735 3.789250 2.539882 4.284525 4.987005 3.054762 5.372086 4.279872 5.247395 4.462218 0.000000 8.587551 2.427135 2.454356 4.865758 3.832313 4.960880 6.189102 4.541291 5.914822 4.671157 6.628966 5.940549 1.509201 0.000000 7.051991 7.330693 4.989218 3.832205 4.922879 2.464494 4.432735 6.206001 1.411944 2.822686 5.813353 6.584879 6.250299 6.510490 0.000000 7.669199 6.470376 4.263781 3.844615 4.567326 2.466576 4.842094 5.942643 2.822886 1.412999 6.143502 6.618571 5.340809 5.405171 2.443472 0.000000 7.914796 7.396710 5.090312 4.351149 5.280266 2.853897 5.165170 6.653409 2.451172 2.451397 6.549938 7.199835 6.240218 6.286647 1.414489 1.414014 0.000000 9.664821 2.837385 3.711310 6.147626 5.004372 6.317123 7.425393 5.478678 7.319665 5.921898 7.730986 6.885465 2.494392 1.419164 7.885280 6.607843 7.565670 0.000000 9.047748 3.714812 2.931006 5.018995 4.321136 4.715133 6.410480 5.319687 5.422431 4.342645 7.098221 6.648397 2.589222 1.421281 5.755838 4.751381 5.451382 2.448496 0.000000 10.985125 4.240606 4.892448 7.290251 6.256724 7.251820 8.625462 6.840990 8.147763 6.717672 9.035092 8.250697 3.806146 2.456477 8.517559 7.160989 8.061938 1.409282 2.827008 0.000000 10.448869 4.871902 4.332244 6.370106 5.727054 5.911856 7.771629 6.716087 6.499731 5.380768 8.502385 8.055904 3.869682 2.457216 6.598296 5.498099 6.124601 2.823357 1.412041 2.447095 0.000000 11.342849 5.086765 5.145230 7.388659 6.563420 7.081389 8.780433 7.376616 7.794745 6.487340 9.379586 8.769407 4.347604 2.840502 7.953018 6.675577 7.425218 2.447189 2.450203 1.415237 1.414062 0.000000 3.019006 6.410477 4.613414 2.170478 3.445390 2.691963 1.093708 3.918708 2.880905 3.834132 2.175918 3.441236 5.931881 7.033231 4.086243 4.807279 4.917097 8.316232 7.098962 9.454815 8.407030 9.498299 0.000000 5.109568 2.149673 2.715961 3.454041 2.169740 4.737454 3.916392 1.091267 5.807745 5.273184 3.427006 2.178338 2.742577 4.235775 7.067811 6.636200 7.429005 4.944952 5.241410 6.343351 6.578322 7.051287 5.009896 0.000000 6.671534 3.228580 1.023424 2.541344 2.067311 2.422794 3.950061 3.364870 3.457480 2.379483 4.739128 4.523361 2.068243 2.538883 4.211654 3.383057 4.184990 3.908137 2.504424 4.878558 3.849079 4.858058 4.644134 3.720744 0.000000 5.259474 6.599639 4.441330 2.730886 3.897105 2.177904 2.910098 4.883705 1.096022 3.437815 4.129887 4.985214 5.763650 6.436486 2.177474 3.918854 3.443297 7.849334 6.020635 8.741334 7.147112 8.437846 2.625757 5.830769 4.050126 0.000000 6.598099 4.786291 2.843972 2.766251 3.057815 2.185339 3.887840 4.280795 3.440367 1.096615 4.896447 5.067102 3.862191 4.310106 3.918337 2.174318 3.440663 5.419416 4.250288 6.276289 5.303085 6.227567 4.252819 4.873275 2.345184 4.347181 0.000000 3.041667 4.658490 4.654983 3.944819 3.446962 5.441639 3.443343 2.172670 6.268562 6.310329 2.180672 1.093640 5.133742 6.637880 7.661013 7.696260 8.292871 7.443560 7.471247 8.837946 8.863055 9.475219 4.346513 2.510477 5.490645 5.989283 6.071916 0.000000 7.538862 8.241953 5.927329 4.703959 5.822305 3.452777 5.133533 7.046298 2.173998 3.918268 6.478129 7.331961 7.168874 7.393063 1.095594 3.438079 2.179997 8.774460 6.554968 9.354016 7.315125 8.705252 4.660877 7.924222 5.167945 2.502280 5.013838 8.380708 0.000000 8.537710 6.847184 4.820906 4.720460 5.282937 3.454484 5.749677 6.630402 3.918345 2.173904 6.995118 7.383606 5.719965 5.598444 3.438808 1.095566 2.180744 6.647823 4.931533 7.059267 5.477041 6.536214 5.749964 7.231541 3.945354 5.014343 2.495204 8.435698 4.347369 0.000000 8.930517 8.346000 6.078107 5.446523 6.353883 3.949310 6.231392 7.737086 3.444214 3.444572 7.624267 8.294796 7.153399 7.041091 2.182159 2.181636 1.095413 8.259891 6.076297 8.607623 6.544126 7.834678 5.916090 8.490449 5.129547 4.348505 4.344903 9.387678 2.514675 2.515914 0.000000 9.541108 2.470301 3.990306 6.377852 5.103439 6.769441 7.548483 5.304582 7.868216 6.444328 7.665657 6.672573 2.640043 2.160856 8.565838 7.279578 8.303520 1.094748 3.429418 2.189872 3.917721 3.449017 8.510002 4.600405 4.421869 8.340430 5.830001 7.092232 9.487709 7.340820 9.064087 0.000000 8.463844 4.085602 2.674180 4.354943 3.914235 3.877502 5.732803 5.075331 4.421625 3.645992 6.557109 6.296653 2.856652 2.201880 4.721799 4.003479 4.531631 3.454210 1.097238 3.923259 2.160232 3.431574 6.323018 5.209133 1.988841 5.012530 3.806129 7.205175 5.485043 4.364387 5.193875 4.348026 0.000000 11.831110 4.886637 5.845369 8.262382 7.166678 8.285427 9.569961 7.631437 9.220192 7.721030 9.900090 9.032737 4.667518 3.446712 9.598366 8.168278 9.109411 2.173247 3.922322 1.095322 3.440643 2.180615 10.430206 7.032229 5.906379 9.811210 7.208715 9.539630 10.443017 8.002926 9.634253 2.526309 5.018469 0.000000 10.933973 5.838454 4.999141 6.778615 6.331485 6.110456 8.168377 7.431171 6.491550 5.561504 9.022959 8.714190 4.759019 3.447396 6.372925 5.420895 5.848484 3.918643 2.174180 3.440903 1.095382 2.179733 8.692457 7.404775 4.351394 7.159210 5.657465 9.579942 6.978071 5.375019 6.110129 5.012895 2.475295 4.347669 0.000000 12.415575 6.156203 6.218514 8.415546 7.637911 8.018504 9.816394 8.471081 8.660103 7.362232 10.453099 9.862209 5.442988 3.936088 8.694437 7.401347 8.090120 3.440513 3.442271 2.182505 2.179747 1.095586 10.499351 8.142003 5.875717 9.326225 7.132881 10.570074 9.392686 7.169911 8.380191 4.358971 4.330660 2.514905 2.511358 0.000000 C19H14BrNO 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 0 338.11339999999973 AuxInfo=1/0/N:17,22,15,16,20,21,9,10,18,19,12,8,7,6,14,11,4,5,13,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:36BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s2s3;s13;s9;s10;s15s16;s14;s14;s18;s19;s20s21;s7;s8;s3;s9;s10;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3521320 0.1120088 0.0872647 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= 12720 NPrTT= 65109 LenC2= 11239 LenP2D= 35862. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 5.09D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -874.330484548269 -874.257155405619 0.073329142650 -874.513601064877 -0.256445659258 -874.561367993797 -0.047766928920 -874.649002501352 -0.087634507556 -874.653136355526 -0.004133854173 -874.654081494846 -0.000945139321 -874.654243527637 -0.000162032791 -874.654250774981 -0.000007247344 -874.654251605744 -0.000000830763 -874.654251677725 -0.000000071980 -874.654251690284 -0.000000012560 -874.654251690781 -0.000000000497 -874.654251690900 -0.000000000120 -874.654251690938 -0.000000000038 -874.654251691 15 8.613111748708e+02 -5.127330983164e+03 1.841496561204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=492418771. IVT= 208021 IEndB= 208021 NGot= 939524096 MDV= 454917701 LenX= 454917701 LenY= 454855259 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523483 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=492221693. 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.87D+02 1.56D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.78D+02 2.77D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.05D+00 1.39D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D-03 3.48D-03. 92 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.04D-07 4.01D-05. 15 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.19D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.50D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.907 -14.008 259.547 -16.699 -18.422 116.027 612.386 -28.301 532.886 -51.453 -57.345 212.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3540.400S 2018-01-17T12:04:48.000+01:00 -18.74472 -14.04991 -10.01552 -9.96861 -9.96219 -9.93952 -9.93703 -9.93343 -9.92849 -9.92670 -9.92638 -9.92571 -9.92526 -9.92475 -9.92469 -9.92376 -9.92342 -9.92222 -9.92037 -9.91777 -9.91287 -0.95860 -0.87495 -0.80688 -0.79354 -0.79107 -0.75072 -0.72019 -0.70700 -0.69418 -0.69078 -0.67704 -0.66899 -0.60229 -0.58926 -0.57036 -0.56312 -0.55444 -0.53882 -0.52658 -0.50706 -0.48535 -0.47454 -0.44580 -0.43699 -0.42693 -0.42042 -0.41496 -0.41304 -0.40464 -0.39625 -0.39302 -0.39129 -0.38811 -0.38510 -0.36265 -0.35578 -0.34630 -0.34179 -0.33365 -0.33025 -0.32543 -0.31897 -0.31513 -0.31371 -0.29727 -0.26042 -0.25395 -0.25151 -0.24680 -0.24337 -0.23996 -0.22963 -0.21346 -0.19893 -0.08842 -0.07284 -0.05944 -0.05325 -0.04659 -0.04338 -0.03273 0.00633 0.04404 0.05193 0.05440 0.06162 0.07450 0.08443 0.08920 0.09673 0.10118 0.10883 0.11716 0.11831 0.12638 0.12844 0.13214 0.14131 0.14645 0.14899 0.16305 0.16714 0.17197 0.17925 0.19061 0.19163 0.19431 0.19898 0.20218 0.21497 0.22404 0.24028 0.24746 0.25271 0.25424 0.25808 0.26564 0.26810 0.27455 0.27980 0.28755 0.28935 0.29792 0.30602 0.30837 0.31909 0.32278 0.33153 0.33757 0.34549 0.34664 0.34742 0.35179 0.35279 0.35658 0.36048 0.36394 0.36820 0.37135 0.37657 0.38113 0.38212 0.38561 0.39102 0.39419 0.39798 0.40105 0.40632 0.41619 0.42127 0.42577 0.42931 0.43308 0.43514 0.44398 0.45085 0.45463 0.45820 0.46961 0.47693 0.48575 0.49060 0.49771 0.51332 0.51860 0.53206 0.55125 0.56280 0.56881 0.58183 0.59501 0.59778 0.60639 0.61173 0.62055 0.62190 0.62297 0.63741 0.64282 0.65819 0.68250 0.70308 0.71537 0.71997 0.74881 0.76529 0.76813 0.79363 0.81941 0.85866 0.86197 0.88742 0.89447 0.90826 0.91452 0.92721 0.94021 0.94474 0.96124 0.96750 0.97457 0.98928 1.01225 1.02251 1.02845 1.03600 1.06475 1.09147 1.10831 1.13719 1.15145 1.16144 1.18476 1.19586 1.21807 1.23054 1.25852 1.29348 1.29550 1.34088 1.38080 1.41670 1.46076 1.47961 1.49251 1.72218 7.61082 22.25095 22.30842 22.41351 22.48760 22.52392 22.53594 22.54115 22.56616 22.58147 22.59735 22.64800 22.65594 22.65657 22.66426 22.67103 22.70648 22.75671 22.76262 22.77705 31.51337 41.55900 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 Br O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.000287 -0.266780 -0.477517 0.162958 0.313382 0.267597 -0.307477 -0.343414 -0.391762 -0.424552 -0.249259 -0.190430 0.129012 0.236499 -0.225700 -0.224572 -0.239127 -0.337907 -0.339738 -0.225212 -0.243197 -0.227784 0.268576 0.317029 0.336918 0.254787 0.278243 0.251108 0.232651 0.234921 0.235870 0.276564 0.218143 0.234291 0.231922 0.234245 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 Br O N C C C C C C C C C C C C C C C C C C C -0.000287 -0.266780 -0.140599 0.162958 0.313382 0.267597 -0.038901 -0.026385 -0.136976 -0.146309 -0.249259 0.060678 0.129012 0.236499 0.006952 0.010349 -0.003258 -0.061343 -0.121595 0.009079 -0.011275 0.006461 0.00000 -1.45552013e+00 1.73799854e+00 -8.65286522e-02 3.63907198e+02 -1.40076252e+01 2.59546789e+02 -1.66993775e+01 -1.84216190e+01 1.16027350e+02 -5.1108 -4.3080 -0.0006 -0.0006 -0.0002 4.5951 23.4012 31.3047 38.2974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3541 31.2708 38.2662 52.8861 64.8957 75.7224 93.1066 125.8257 139.5000 186.9647 187.9664 228.1382 261.9886 287.4289 302.9991 346.9844 359.5696 400.3493 405.1501 409.3886 429.4116 482.2542 495.7834 537.5696 572.5001 613.5901 614.3506 617.0338 618.7918 674.6228 680.2407 688.1076 703.8326 714.9552 739.8289 748.3163 773.6593 791.6586 826.6368 845.1352 852.3215 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