Gaussian 09 GINC-KIMIK2074 CBGUSER 000282502 EM64L-G09RevD.01 31-Mar-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 296.0552999999998 0 1 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30266.inp" -scrdir="/scratch/" chk=000282502.chk nprocshared=4 mem=3GB #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 000282502 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 16 18 18 18 4 17 17 11 16 17 31 7 8 19 20 9 21 22 11 23 24 10 12 11 13 14 25 15 26 15 27 28 18 29 30 32 33 1.961 1.4101 1.4213 1.2027 1.3078 1.4772 1.398 1.0201 1.5321 1.5288 1.1063 1.1093 1.5032 1.1117 1.1089 1.5095 1.1131 1.1118 1.4118 1.403 1.4843 1.4072 1.3959 1.0883 1.3952 1.0952 1.3984 1.0894 1.0885 1.5285 1.1191 1.1139 1.1012 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 16 16 17 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 11 11 23 7 7 10 9 9 11 4 4 8 9 9 14 10 10 15 12 12 15 13 13 14 5 5 5 18 18 29 2 2 3 1 1 1 16 16 32 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 17 11 17 31 31 8 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 10 12 12 11 13 13 8 10 10 14 25 25 15 26 26 15 27 27 14 28 28 18 29 30 29 30 30 3 5 5 16 32 33 32 33 33 110.2064 112.1529 118.7905 117.8993 119.8677 110.5701 110.3145 109.7893 110.1133 109.836 106.1222 111.5683 110.1993 109.6954 108.8169 110.8012 105.5863 112.3415 110.2189 110.5236 109.7122 108.415 105.3809 121.1755 119.2068 119.6144 120.1788 119.2959 120.5251 123.9594 117.1738 118.8461 120.5004 119.8596 119.6399 120.5925 119.7994 119.6081 120.0516 119.932 120.0161 119.9406 119.8801 120.1792 110.887 109.2922 108.1065 109.8349 111.2303 107.3974 126.653 105.4941 127.8495 107.7901 108.5742 106.906 112.8668 112.0327 108.4484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 2 2 17 17 17 31 31 31 16 16 31 31 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 6 6 23 23 24 24 7 7 12 12 7 7 10 10 9 9 13 13 9 9 11 11 9 9 25 25 10 10 26 26 12 12 27 27 5 5 5 29 29 29 30 30 30 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 4 17 17 11 11 16 16 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 3 5 8 10 18 29 30 18 29 30 2 3 2 3 9 21 22 9 21 22 9 21 22 11 23 24 11 23 24 11 23 24 10 12 10 12 10 12 4 10 4 10 4 10 11 13 11 13 14 25 14 25 4 8 4 8 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 1 32 33 1 32 33 1 32 33 159.9705 -25.9765 154.6643 -1.0659 177.2524 -75.6261 45.5963 162.1955 83.4299 -155.3477 -38.7485 162.6283 -16.7206 3.9925 -175.3564 54.4596 -66.5373 177.6272 176.5045 55.5077 -60.3278 -66.8871 172.116 56.2806 -53.8873 -176.5697 67.3466 -176.0504 61.2673 -54.8164 67.4316 -55.2507 -171.3344 -28.0886 152.5699 93.7108 -85.6307 -150.6246 30.0339 -155.2263 26.4817 -32.2586 149.4494 82.339 -95.953 0.0304 179.87 179.3692 -0.7912 179.7493 -0.3987 0.3974 -179.7506 -177.4903 0.9173 2.6721 -178.9203 0.6648 -179.2424 -179.4962 0.5966 0.1369 179.9657 -179.7155 0.1133 -0.1346 179.9491 179.7728 -0.1435 -0.2702 179.6459 179.9011 -0.1828 -35.2616 -155.1549 82.0818 -156.1639 83.9429 -38.8205 85.077 -34.8162 -157.5795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8290 LenP2D= 26826. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 5.78D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00237 0.00374 0.00661 0.00761 0.00957 0.01164 0.01397 0.01526 0.01689 0.01737 0.01819 0.02066 0.02081 0.02095 0.02124 0.02127 0.02137 0.03303 0.03390 0.04233 0.04500 0.04814 0.05091 0.05388 0.05472 0.05677 0.05864 0.06106 0.07241 0.07881 0.07972 0.09209 0.09500 0.10015 0.10541 0.12166 0.12919 0.15077 0.15784 0.15964 0.16000 0.16000 0.16005 0.16045 0.16267 0.19040 0.20564 0.21696 0.21959 0.21999 0.22603 0.23115 0.24272 0.24543 0.24910 0.25118 0.25166 0.25882 0.28091 0.28650 0.30382 0.30897 0.31924 0.31965 0.32338 0.32419 0.32434 0.32537 0.32706 0.32728 0.33010 0.33079 0.33453 0.33649 0.34147 0.34256 0.34901 0.34997 0.35080 0.37642 0.39632 0.41393 0.42346 0.44110 0.44318 0.45330 0.45738 0.45934 0.46790 0.48544 0.71544 0.96380 RFO step: Lambda=-5.78124285D-09. 1 2 0.00077409 0.00000042 0.00000028 0.00000004 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 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 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 3.85074 2.79786 2.71425 2.35455 2.50174 2.76253 2.61188 1.92901 2.91517 2.91550 2.08971 2.09185 2.87626 2.09920 2.08917 2.87393 2.08656 2.09819 2.69886 2.67620 2.81523 2.69249 2.66546 2.07278 2.65670 2.06746 2.67793 2.07071 2.06992 2.89759 2.09204 2.08785 2.08003 2.07828 1.94504 1.91045 2.11241 2.09085 2.07534 1.92868 1.92842 1.91010 1.90860 1.91391 1.87329 1.93762 1.90049 1.93350 1.91423 1.91813 1.85806 1.96484 1.94434 1.91584 1.90301 1.88337 1.84780 2.10169 2.10601 2.07548 2.09104 2.08735 2.10470 2.18071 2.01029 2.09196 2.11586 2.07597 2.09136 2.10597 2.06892 2.10829 2.08947 2.09552 2.09817 2.09223 2.09333 2.09762 1.98904 1.86906 1.91624 1.87998 1.91877 1.88724 2.21318 1.85947 2.21054 1.93672 1.82847 1.83395 1.95285 1.96290 1.94072 3.09419 -0.06785 3.07263 0.00649 3.12502 -1.74425 0.33292 2.37793 1.29346 -2.91256 -0.86755 3.08938 -0.05332 0.05077 -3.09193 0.99184 -1.11731 3.12814 3.10656 0.99741 -1.04033 -1.11751 3.05653 1.01879 -0.89681 -3.04083 1.20143 -3.02326 1.11591 -0.92501 1.21027 -0.93375 -2.97467 -0.54637 2.59641 1.55466 -1.58575 -2.69156 0.45123 -2.81576 0.34990 -0.64874 2.51691 1.35057 -1.76696 -0.01104 -3.13796 3.12938 0.00246 3.13448 -0.01023 -0.00594 3.13253 -3.00359 0.11621 0.12318 -3.04020 0.00214 3.14059 -3.12466 0.01379 0.00477 3.13897 -3.13367 0.00053 -0.00336 -3.14112 3.14144 0.00369 -0.00006 3.13769 -3.13425 0.00350 -1.14786 3.09993 0.90082 3.06437 1.02898 -1.17013 1.01178 -1.02361 3.06046 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00007 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00008 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00020 0.00025 0.00022 0.00025 0.00030 0.00028 3.85069 2.79791 2.71422 2.35459 2.50174 2.76248 2.61187 1.92900 2.91517 2.91552 2.08970 2.09185 2.87626 2.09920 2.08917 2.87392 2.08655 2.09819 2.69886 2.67620 2.81524 2.69250 2.66546 2.07278 2.65669 2.06746 2.67793 2.07071 2.06992 2.89761 2.09206 2.08786 2.08004 2.07828 1.94504 1.91051 2.11245 2.09092 2.07530 1.92867 1.92841 1.91012 1.90861 1.91390 1.87329 1.93766 1.90048 1.93349 1.91422 1.91812 1.85806 1.96481 1.94436 1.91580 1.90304 1.88337 1.84784 2.10173 2.10598 2.07548 2.09105 2.08734 2.10470 2.18073 2.01029 2.09194 2.11586 2.07597 2.09135 2.10598 2.06891 2.10829 2.08947 2.09552 2.09817 2.09223 2.09333 2.09762 1.98907 1.86906 1.91631 1.87994 1.91871 1.88724 2.21315 1.85949 2.21054 1.93671 1.82847 1.83396 1.95278 1.96292 1.94077 3.09382 -0.06816 3.07235 0.00630 3.12488 -1.74496 0.33218 2.37722 1.29363 -2.91242 -0.86738 3.08975 -0.05292 0.05026 -3.09241 0.99173 -1.11744 3.12802 3.10644 0.99727 -1.04045 -1.11762 3.05640 1.01868 -0.89700 -3.04103 1.20120 -3.02342 1.11573 -0.92522 1.21009 -0.93394 -2.97490 -0.54614 2.59665 1.55490 -1.58549 -2.69134 0.45146 -2.81532 0.35028 -0.64829 2.51731 1.35107 -1.76651 -0.01108 -3.13795 3.12933 0.00246 3.13447 -0.01024 -0.00594 3.13254 -3.00392 0.11592 0.12280 -3.04054 0.00214 3.14058 -3.12461 0.01383 0.00478 3.13899 -3.13367 0.00054 -0.00336 -3.14113 3.14146 0.00369 -0.00007 3.13769 -3.13427 0.00349 -1.14767 3.10017 0.90103 3.06457 1.02923 -1.16991 1.01204 -1.02331 3.06074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004336 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334113e-08 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 16 18 18 18 4 17 17 11 16 17 31 7 8 19 20 9 21 22 11 23 24 10 12 11 13 14 25 15 26 15 27 28 18 29 30 32 33 2.0377 1.4806 1.4363 1.246 1.3239 1.4619 1.3821 1.0208 1.5426 1.5428 1.1058 1.107 1.5221 1.1108 1.1055 1.5208 1.1042 1.1103 1.4282 1.4162 1.4898 1.4248 1.4105 1.0969 1.4059 1.0941 1.4171 1.0958 1.0954 1.5333 1.1071 1.1048 1.1007 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 16 16 17 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 11 11 23 7 7 10 9 9 11 4 4 8 9 9 14 10 10 15 12 12 15 13 13 14 5 5 5 18 18 29 2 2 3 1 1 1 16 16 32 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 17 11 17 31 31 8 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 10 12 12 11 13 13 8 10 10 14 25 25 15 26 26 15 27 27 14 28 28 18 29 30 29 30 30 3 5 5 16 32 33 32 33 33 111.4425 109.4608 121.0321 119.7967 118.9085 110.5054 110.4905 109.4407 109.3548 109.6588 107.3314 111.0175 108.8898 110.7816 109.6774 109.9008 106.4592 112.5771 111.4028 109.7693 109.0346 107.9091 105.8711 120.4182 120.6657 118.9161 119.808 119.5963 120.5903 124.9455 115.1809 119.8605 121.2296 118.9442 119.8259 120.6631 118.5406 120.7961 119.718 120.0644 120.2162 119.8759 119.9389 120.1848 113.9634 107.0895 109.7925 107.7149 109.9372 108.1307 126.8058 106.5397 126.6545 110.9661 104.7634 105.0776 111.8902 112.4657 111.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 2 2 17 17 17 31 31 31 16 16 31 31 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 6 6 23 23 24 24 7 7 12 12 7 7 10 10 9 9 13 13 9 9 11 11 9 9 25 25 10 10 26 26 12 12 27 27 5 5 5 29 29 29 30 30 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 4 17 17 11 11 16 16 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 3 5 8 10 18 29 30 18 29 30 2 3 2 3 9 21 22 9 21 22 9 21 22 11 23 24 11 23 24 11 23 24 10 12 10 12 10 12 4 10 4 10 4 10 11 13 11 13 14 25 14 25 4 8 4 8 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 1 32 33 1 32 33 1 32 177.2838 -3.8875 176.0488 0.3717 179.0505 -99.9382 19.0749 136.2454 74.1096 -166.8773 -49.7068 177.0086 -3.055 2.9089 -177.1547 56.8285 -64.0171 179.2293 177.993 57.1474 -59.6063 -64.0283 175.1261 58.3724 -51.3836 -174.2267 68.8369 -173.2198 63.9371 -52.9992 69.3432 -53.4999 -170.4362 -31.3046 148.7636 89.0753 -90.8565 -154.2148 25.8533 -161.3309 20.0477 -37.1701 144.2086 77.3818 -101.2395 -0.6326 -179.7919 179.3004 0.1411 179.5927 -0.5862 -0.3402 179.481 -172.0928 6.6584 7.058 -174.1908 0.1225 179.9427 -179.0301 0.7901 0.2734 179.8498 -179.5461 0.0302 -0.1925 -179.9728 179.9915 0.2111 -0.0035 179.7762 -179.5793 0.2005 -65.7673 177.6131 51.6133 175.5756 58.9561 -67.0437 57.9709 -58.6487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.0552999999998 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.880763 0.000000 4.180347 2.346806 0.000000 5.193448 1.410080 2.698906 0.000000 2.868467 2.244189 2.337572 3.463473 0.000000 6.511325 4.128924 5.969351 3.731120 6.224460 0.000000 7.870474 4.987286 6.771093 4.242080 7.189163 1.532071 0.000000 5.416359 2.683431 4.739603 2.488922 4.776030 1.528832 2.516049 0.000000 8.112524 4.764762 6.204570 3.670404 6.999476 2.509979 1.503181 2.924160 0.000000 7.219039 3.637567 4.879624 2.384696 5.821319 2.876959 2.539664 2.577575 1.411802 0.000000 5.778092 2.256007 3.900259 1.307842 4.493351 2.523987 2.936111 1.509525 2.510634 1.484323 0.000000 9.462571 6.031215 7.250845 4.817167 8.238707 3.767660 2.507239 4.326884 1.403022 2.432963 3.793955 0.000000 7.904336 4.204805 4.848546 2.797313 6.168893 4.257481 3.821338 3.871940 2.432622 1.407200 2.511022 2.793753 0.000000 9.983392 6.379163 7.222602 5.026470 8.476329 4.897545 3.797150 5.193846 2.430035 2.809284 4.293586 1.395908 2.418565 0.000000 9.280318 5.598533 6.133321 4.192040 7.545280 5.094721 4.311215 5.011551 2.808276 2.434164 3.793665 2.420536 1.395194 1.398360 0.000000 2.830761 3.623878 2.886284 4.767054 1.477182 7.535607 8.571066 6.144189 8.357699 7.143545 5.851759 9.573047 7.379593 9.739158 8.731895 0.000000 3.506286 1.421341 1.202659 2.322295 1.398041 5.427710 6.307770 4.052008 5.941769 4.689575 3.466191 7.119637 4.937384 7.275649 6.306379 2.475031 0.000000 1.960951 4.179816 3.412844 5.358688 2.475558 7.613987 8.827573 6.387900 8.749093 7.625868 6.292786 10.002939 7.980525 10.265055 9.336334 1.528506 3.152336 0.000000 6.607705 4.754206 6.717551 4.607958 6.679242 1.106334 2.179019 2.173609 3.467092 3.948397 3.476841 4.631231 5.342892 5.858406 6.154477 7.960747 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-115.1173 -104.4770 -40.3555 -3.0614 -52.6029 -1684.6141 -1496.8850 -317.8942 -55.9265 -27.3514 -60.8344 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 0 296.0552999999998 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176422 0.000000 5.284436 2.399959 0.000000 6.552958 1.480565 2.751626 0.000000 3.387708 2.259122 2.349244 3.594380 0.000000 8.220026 4.180799 6.368215 3.792281 6.211075 0.000000 9.531314 5.008861 6.993390 4.254517 7.178510 1.542643 0.000000 7.015695 2.692411 4.962020 2.524281 4.729344 1.542817 2.535242 0.000000 9.697929 4.811926 6.388779 3.680501 7.068340 2.525989 1.522053 2.961695 0.000000 8.690074 3.679303 5.010612 2.377032 5.914791 2.896721 2.560762 2.605449 1.428174 0.000000 7.270340 2.291445 4.059862 1.323863 4.550434 2.548495 2.939454 1.520819 2.524744 1.489758 0.000000 11.028185 6.086929 7.411051 4.823306 8.336780 3.792607 2.553615 4.377039 1.416182 2.449729 3.815050 0.000000 9.226187 4.257944 4.897709 2.782261 6.325237 4.289674 3.864499 3.910957 2.465712 1.424805 2.531764 2.816630 0.000000 11.449178 6.449511 7.334676 5.034689 8.628089 4.934151 3.856839 5.254590 2.463006 2.838396 4.328070 1.410502 2.443236 0.000000 10.614788 5.661517 6.181860 4.185930 7.718406 5.132604 4.369365 5.063863 2.847324 2.459600 3.823316 2.445290 1.405866 1.417099 0.000000 2.956257 3.658555 2.891312 4.873495 1.461870 7.660751 8.628243 6.187587 8.454459 7.240302 5.936061 9.681501 7.496153 9.869872 8.859707 0.000000 4.559137 1.436320 1.245974 2.410371 1.382146 5.602214 6.396746 4.127741 6.050726 4.786240 3.558861 7.232361 5.032675 7.394931 6.409957 2.476008 0.000000 2.037725 4.513935 3.756113 5.713871 2.511776 8.256176 9.373412 6.897698 9.228221 8.024250 6.721351 10.457885 8.273590 10.646232 9.629171 1.533340 3.429700 0.000000 8.321734 4.782160 7.097839 4.658387 6.606135 1.105825 2.190182 2.175773 3.487416 3.968028 3.490879 4.667652 5.376305 5.904755 6.198223 8.045695 6.202002 8.607968 0.000000 8.248225 4.466659 6.498697 4.022369 6.466102 1.106959 2.177571 2.180536 2.801065 3.092331 2.875995 3.911013 4.329073 4.944074 5.114209 7.869928 5.810943 8.288469 1.782560 0.000000 9.724539 5.176492 7.199229 4.530976 7.254785 2.173317 1.110847 2.798029 2.165473 3.070748 3.299318 3.077664 4.343201 4.343258 4.854916 8.701117 6.552267 9.582595 2.497535 3.088147 0.000000 10.400488 6.044526 8.024683 5.284501 8.202678 2.193670 1.105542 3.502982 2.164354 3.431486 3.966713 2.674559 4.603261 4.068270 4.857675 9.653959 7.436615 10.331490 2.539611 2.516290 1.775421 0.000000 6.044042 2.381140 4.704974 2.725343 4.121280 2.200627 3.504440 1.104162 3.943301 3.438726 2.151137 5.341687 4.608546 6.154433 5.846195 5.550211 3.733378 6.095397 2.559166 2.498488 3.827661 4.361589 0.000000 7.136391 2.900310 5.189472 2.942822 4.728815 2.184462 2.852159 1.110312 3.435428 3.177777 2.141072 4.812421 4.454287 5.729251 5.579204 6.177137 4.278969 7.061372 2.467526 3.094218 2.662703 3.851179 1.767062 0.000000 11.836762 6.979701 8.442123 5.797053 9.235175 4.135548 2.745649 4.995552 2.170765 3.441042 4.692595 1.096870 3.913482 2.175231 3.439509 10.613780 8.192214 11.383456 4.826973 4.268691 3.181934 2.444222 5.971497 5.362836 0.000000 8.655873 3.861326 4.018020 2.427727 5.712546 4.908549 4.730572 4.233269 3.448288 2.171765 2.724710 3.910553 1.094053 3.441173 2.179074 6.758703 4.356666 7.523969 5.980230 4.921546 5.164748 5.551893 4.743651 4.760233 5.007392 0.000000 12.523978 7.533410 8.320107 6.105549 9.696081 5.897663 4.729708 6.320199 3.452347 3.934152 5.423834 2.176887 3.437148 1.095774 2.184457 10.914793 8.443402 11.686683 6.820214 5.870005 5.176665 4.760794 7.226741 6.775035 2.505004 4.350406 0.000000 11.141262 6.307325 6.443460 4.833336 8.220268 6.191648 5.464720 6.036930 3.942677 3.450739 4.701163 3.439479 2.171023 2.183773 1.095355 9.246152 6.863904 9.996066 7.268549 6.124441 5.929194 5.932318 6.756610 6.547985 4.346587 2.512689 2.519300 0.000000 3.935811 3.914970 2.446073 4.879848 2.076971 8.073440 8.902210 6.580655 8.546361 7.245966 6.078409 9.679713 7.296415 9.714485 8.601613 1.107058 2.530241 2.147031 8.576595 8.273183 8.981938 9.951488 6.071883 6.595035 10.665779 6.452020 10.718952 8.868532 0.000000 3.093313 4.314571 3.779714 5.594560 2.109870 8.190226 9.145970 6.701130 9.077647 7.925997 6.585146 10.334575 8.259565 10.587037 9.624745 1.104841 3.279763 2.174200 8.473898 8.507300 9.102028 10.183266 6.084565 6.523723 11.231335 7.567881 11.638675 10.043430 1.790947 0.000000 3.177496 2.335738 3.231617 3.808602 1.020786 5.785952 6.865752 4.353954 6.972038 5.964191 4.509628 8.312859 6.590417 8.766897 7.994207 2.159200 2.077594 2.964157 6.028433 6.094219 6.901749 7.855285 3.639842 4.274491 9.132404 6.124761 9.855115 8.607786 2.999118 2.482962 0.000000 2.550883 5.532029 4.482218 6.683682 3.463058 9.348953 10.443737 7.976413 10.255459 9.017163 7.747584 11.459124 9.181192 11.584684 10.512489 2.195718 4.347137 1.100706 9.704510 9.379786 10.636480 11.412075 7.191157 8.111873 12.405836 8.371090 12.608443 10.809958 2.499077 2.530331 3.959384 0.000000 2.554945 4.330873 3.486550 5.371006 2.760483 7.933544 9.054433 6.654885 8.821358 7.596191 6.375491 9.999591 7.770390 10.129535 9.090951 2.202146 3.301313 1.099779 8.367128 7.834581 9.383295 9.972554 5.845103 6.986424 10.940187 7.004968 11.147807 9.423050 2.560303 3.105851 3.276030 1.815595 0.000000 0.8039095 0.0989550 0.0904494 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8193 LenP2D= 26365. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.09D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -776.356774920107 -776.246720655261 0.110054264847 -776.570112447272 -0.323391792012 -776.576908346279 -0.006795899006 -776.648573157418 -0.071664811139 -776.687413699204 -0.038840541787 -776.688210044116 -0.000796344912 -776.688526152262 -0.000316108146 -776.688564538895 -0.000038386633 -776.688567332519 -0.000002793623 -776.688567984191 -0.000000651673 -776.688568038524 -0.000000054333 -776.688568047347 -0.000000008823 -776.688568048243 -0.000000000896 -776.688568048281 -0.000000000038 -776.688568048297 -0.000000000016 -776.688568048 16 7.647598584611e+02 -4.261464921588e+03 1.492330775568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 402653184 MDV= 152368313 LenX= 152368313 LenY= 152323351 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.56568352e-01 7.53351915e-01 -6.11876527e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005302991 0.027979685 0.009055988 0.015513211 0.016637794 -0.005588931 -0.001921750 -0.047413574 0.041500180 -0.023332780 -0.024635248 0.005944312 0.000982875 -0.020729597 0.004722835 -0.001436708 0.006725834 0.003179311 -0.003210131 0.011023144 -0.000416230 0.012337515 0.006408778 0.000470145 -0.004375817 0.007131891 0.000160218 0.011231002 0.000941304 0.000247020 -0.008323816 0.010364356 -0.001142819 -0.002742258 0.000261060 0.000360677 0.006499091 -0.012960998 -0.000291373 -0.013040956 -0.002269986 0.000843954 0.002843309 -0.009571131 0.000121936 -0.005544916 -0.008554011 -0.014814338 0.021486177 0.046403663 -0.052386826 0.007950787 -0.015852016 0.012551316 0.000679829 -0.000133448 -0.001158294 -0.000386665 -0.001366598 -0.001361012 0.002206755 0.001423661 0.000180729 -0.000093913 -0.002398241 -0.000914584 -0.003528254 -0.002808714 -0.002543558 -0.001284312 0.000335695 0.000757394 -0.003339122 0.004431369 0.000521867 0.000946825 0.002580080 -0.000357754 -0.004306361 -0.001607811 0.000627837 -0.000690696 -0.004630501 0.000316687 -0.000669406 0.009028318 -0.001033463 -0.004063146 0.000762969 0.005012992 -0.004578277 -0.001921134 0.000215829 0.000122826 0.001476881 -0.001279201 -0.001233910 0.002936527 -0.003502846 0.052386826 0.012213853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.709285715494 -776.709297146204 -0.000011430710 -776.709297092561 0.000000053643 -776.709297195960 -0.000000103399 -776.709297216921 -0.000000020961 -776.709297219193 -0.000000002273 -776.709297219461 -0.000000000268 -776.709297219466 -0.000000000005 -776.709297219485 -0.000000000019 -776.709297219 9 7.640916560319e+02 -4.202347378944e+03 1.463080826166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 402653184 MDV= 152368313 LenX= 152368313 LenY= 152323351 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= 22366 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 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 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0.76715 1.33392 0.96655 1.35391 0.54715 0.21242 0.56771 0.02681 0.02145 0.02682 1.13253 0.85911 0.96285 0.92319 0.93161 1.14449 1.28635 0.21544 0.37272 0.49251 1.13253 0.85917 0.97819 0.84206 1.28115 1.02976 1.07022 0.43434 0.22352 0.39136 1.16030 0.82958 0.93368 0.86641 0.74415 1.08608 0.90529 -0.00665 0.20585 0.28278 1.15909 0.83128 0.82131 0.69005 0.94276 0.98742 1.19996 0.09434 0.16491 0.47580 1.17428 0.81426 0.72139 0.63705 0.84675 0.90451 0.90955 0.03534 0.18727 0.18678 1.17424 0.81420 0.72148 0.66431 0.89952 0.86894 0.91337 0.16932 0.12595 0.20651 1.17423 0.81420 0.72374 0.63225 0.91960 0.84556 0.92124 0.14806 0.09561 0.20085 1.17440 0.81382 0.75603 0.42017 0.92133 0.90003 0.75453 -0.19152 -0.11403 0.19050 1.17433 0.81379 0.74815 0.50646 0.88666 0.92322 0.79964 -0.07211 -0.11880 0.22266 1.17444 0.81381 0.77326 0.39593 0.89719 0.90526 0.74652 -0.04761 0.07134 0.21453 1.17438 0.81404 0.75151 0.54921 0.92533 0.92231 0.77128 0.13885 0.12219 0.24880 1.17438 0.81400 0.75483 0.56176 0.95160 0.91711 0.74105 0.11369 0.10115 0.21591 1.17443 0.81414 0.75728 0.52375 0.93659 0.91396 0.74857 0.11943 0.00509 0.23846 1.17440 0.81414 0.75351 0.53433 0.91298 0.93510 0.76069 -0.03590 0.14867 0.24503 1.17429 0.81431 0.73338 0.61493 0.80162 0.93962 0.90467 0.05156 0.21605 0.11374 1.17454 0.81438 0.80388 0.11805 0.82484 0.85211 0.78493 0.09770 0.07425 0.15241 1.17450 0.81415 0.73441 0.78639 0.94234 0.70411 0.92917 0.23621 0.12900 0.16965 0.51414 0.27368 0.51246 0.26709 0.50952 0.26741 0.51380 0.25952 0.50875 0.23507 0.50670 0.25689 0.51630 0.24895 0.51117 0.20288 0.51590 0.25493 0.51560 0.25165 0.50326 0.22801 0.51111 0.23430 0.48748 0.17589 0.50904 0.20823 0.50810 0.19378 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 Br O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.037414 -0.320807 -0.242307 -0.007460 -0.366909 -0.417180 -0.557822 -0.475363 0.374732 0.115994 0.055336 -0.417887 -0.345480 -0.231700 -0.242952 -0.364164 0.302899 -0.619920 0.212177 0.220451 0.223071 0.226680 0.256178 0.236414 0.234746 0.285958 0.229166 0.232750 0.268726 0.254593 0.336637 0.282731 0.298124 0.00000 -3.77325632e-01 9.85291477e-01 -3.50604876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9591 2.5044 -0.8911 2.8259 -98.5314 -112.4466 -116.8325 -8.0291 -5.9128 -3.9987 10.7388 -3.1765 -7.5623 -8.0291 -5.9128 -3.9987 -241.1637 -37.4454 -19.3250 -97.5890 -91.5897 -34.7115 -54.0565 -16.2548 -3.0417 -4.4696 -10118.0374 -1477.0796 -316.5017 -667.5452 -345.6751 -91.8481 -44.1857 -107.4482 -34.6931 -1903.2317 -1852.2368 -309.0897 -85.9229 -49.4313 -86.1781 0 -776.7092972 4.59E-9 8.576E-6 7.9840077,-2.361618,-5.6223897,-5.9694394,-4.3959857,-2.9729163 C01 [X(C13H15Br1N2O2)] -0.3773256 0.9852915 -0.3506049 @ -0.000007544 -0.000011557 -0.000001105 0.000008032 -0.000012095 -0.000008566 -0.000004322 -0.000022881 -0.000001407 0.000001770 0.000008665 0.000006658 0.000028194 -0.000002281 0.000024366 -0.000004679 0.000002370 0.000005289 0.000000139 -0.000002705 0.000003140 0.000009994 -0.000002751 0.000006456 0.000002840 -0.000002377 -0.000000920 0.000004373 0.000001528 -0.000001107 -0.000010192 -0.000004086 -0.000001161 -0.000001262 0.000000020 -0.000003325 -0.000005817 -0.000002996 -0.000005968 0.000001651 -0.000001668 -0.000004752 0.000001624 -0.000000614 -0.000007105 -0.000023921 0.000016580 -0.000022253 0.000002232 0.000037504 -0.000006181 0.000005898 0.000010297 0.000023497 -0.000001977 -0.000001313 0.000006326 -0.000001112 -0.000003755 0.000003846 -0.000001748 0.000002281 0.000003518 -0.000000580 -0.000001424 0.000005840 -0.000003541 0.000000103 0.000002907 -0.000005082 0.000001933 0.000002840 0.000000068 -0.000003330 -0.000000607 0.000001084 -0.000000497 -0.000005765 0.000001039 -0.000002612 -0.000006794 0.000000602 -0.000001638 -0.000008422 0.000002323 -0.000003902 0.000002946 0.000008899 0.000004529 0.000002994 -0.000008925 0.000001329 -0.000003374 0.000002116 -0.000000843 -0.000009547 -0.000002177 -0.000001814 -0.000002264 296.0552999999998 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000282502 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.0552999999998 0 1 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31140.inp" -scrdir="/scratch/" chk=000282502-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282502 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000263 0.000041 0.101274 0.030087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.4655853559 211 487 211 65 65 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 33 33 33 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 0 296.0552999999998 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176421 0.000000 5.284437 2.399959 0.000000 6.552958 1.480565 2.751627 0.000000 3.387708 2.259122 2.349244 3.594379 0.000000 8.220026 4.180799 6.368215 3.792281 6.211075 0.000000 9.531314 5.008861 6.993390 4.254517 7.178509 1.542642 0.000000 7.015695 2.692411 4.962020 2.524280 4.729343 1.542817 2.535242 0.000000 9.697929 4.811926 6.388779 3.680500 7.068340 2.525989 1.522054 2.961695 0.000000 8.690075 3.679303 5.010612 2.377031 5.914791 2.896722 2.560763 2.605449 1.428173 0.000000 7.270340 2.291445 4.059862 1.323863 4.550434 2.548495 2.939454 1.520819 2.524743 1.489759 0.000000 11.028186 6.086929 7.411052 4.823306 8.336780 3.792608 2.553616 4.377040 1.416182 2.449729 3.815051 0.000000 9.226187 4.257944 4.897709 2.782261 6.325237 4.289674 3.864499 3.910957 2.465711 1.424804 2.531764 2.816630 0.000000 11.449179 6.449512 7.334676 5.034689 8.628089 4.934151 3.856840 5.254591 2.463006 2.838396 4.328071 1.410502 2.443236 0.000000 10.614788 5.661518 6.181860 4.185930 7.718406 5.132604 4.369365 5.063863 2.847323 2.459599 3.823316 2.445290 1.405866 1.417099 0.000000 2.956258 3.658555 2.891312 4.873495 1.461870 7.660751 8.628243 6.187587 8.454459 7.240302 5.936061 9.681501 7.496153 9.869872 8.859707 0.000000 4.559137 1.436320 1.245975 2.410371 1.382145 5.602214 6.396746 4.127741 6.050726 4.786240 3.558861 7.232361 5.032675 7.394931 6.409957 2.476008 0.000000 2.037725 4.513934 3.756113 5.713871 2.511776 8.256176 9.373411 6.897698 9.228220 8.024250 6.721350 10.457885 8.273590 10.646231 9.629171 1.533340 3.429700 0.000000 8.321734 4.782161 7.097840 4.658387 6.606135 1.105824 2.190182 2.175773 3.487416 3.968029 3.490879 4.667652 5.376305 5.904756 6.198223 8.045696 6.202002 8.607969 0.000000 8.248226 4.466659 6.498698 4.022369 6.466103 1.106959 2.177571 2.180537 2.801065 3.092331 2.875996 3.911013 4.329073 4.944075 5.114209 7.869929 5.810944 8.288469 1.782560 0.000000 9.724539 5.176492 7.199229 4.530976 7.254785 2.173317 1.110846 2.798029 2.165472 3.070748 3.299317 3.077664 4.343201 4.343258 4.854916 8.701117 6.552267 9.582594 2.497535 3.088147 0.000000 10.400487 6.044525 8.024682 5.284500 8.202677 2.193669 1.105543 3.502982 2.164354 3.431486 3.966712 2.674560 4.603260 4.068271 4.857675 9.653958 7.436615 10.331489 2.539610 2.516289 1.775421 0.000000 6.044041 2.381139 4.704974 2.725342 4.121279 2.200628 3.504440 1.104162 3.943300 3.438727 2.151137 5.341687 4.608545 6.154434 5.846195 5.550210 3.733378 6.095396 2.559167 2.498489 3.827661 4.361589 0.000000 7.136390 2.900310 5.189472 2.942821 4.728815 2.184461 2.852159 1.110312 3.435429 3.177778 2.141072 4.812422 4.454287 5.729251 5.579204 6.177137 4.278969 7.061372 2.467527 3.094218 2.662703 3.851179 1.767061 0.000000 11.836762 6.979701 8.442122 5.797052 9.235174 4.135548 2.745650 4.995552 2.170765 3.441041 4.692594 1.096869 3.913481 2.175230 3.439509 10.613780 8.192214 11.383455 4.826972 4.268690 3.181933 2.444222 5.971497 5.362837 0.000000 8.655873 3.861326 4.018020 2.427727 5.712545 4.908550 4.730572 4.233269 3.448288 2.171765 2.724710 3.910553 1.094053 3.441174 2.179075 6.758703 4.356666 7.523968 5.980230 4.921546 5.164748 5.551893 4.743651 4.760234 5.007392 0.000000 12.523979 7.533411 8.320107 6.105549 9.696081 5.897663 4.729709 6.320199 3.452348 3.934152 5.423835 2.176887 3.437148 1.095774 2.184457 10.914793 8.443402 11.686683 6.820214 5.870006 5.176665 4.760795 7.226741 6.775036 2.505005 4.350407 0.000000 11.141263 6.307325 6.443460 4.833336 8.220268 6.191648 5.464720 6.036930 3.942677 3.450738 4.701163 3.439478 2.171023 2.183772 1.095355 9.246152 6.863904 9.996066 7.268549 6.124441 5.929193 5.932318 6.756610 6.547985 4.346586 2.512689 2.519299 0.000000 3.935811 3.914970 2.446073 4.879849 2.076971 8.073441 8.902210 6.580655 8.546361 7.245967 6.078409 9.679714 7.296416 9.714485 8.601614 1.107058 2.530241 2.147031 8.576596 8.273184 8.981938 9.951489 6.071883 6.595035 10.665779 6.452020 10.718952 8.868532 0.000000 3.093312 4.314571 3.779714 5.594561 2.109870 8.190226 9.145970 6.701130 9.077647 7.925997 6.585146 10.334575 8.259565 10.587038 9.624746 1.104841 3.279763 2.174200 8.473899 8.507300 9.102029 10.183266 6.084565 6.523723 11.231335 7.567881 11.638676 10.043431 1.790947 0.000000 3.177496 2.335738 3.231617 3.808602 1.020786 5.785952 6.865752 4.353954 6.972038 5.964192 4.509628 8.312860 6.590417 8.766898 7.994208 2.159200 2.077594 2.964157 6.028433 6.094219 6.901749 7.855285 3.639842 4.274491 9.132404 6.124761 9.855115 8.607786 2.999118 2.482962 0.000000 2.550883 5.532029 4.482219 6.683682 3.463058 9.348954 10.443737 7.976413 10.255459 9.017164 7.747584 11.459124 9.181193 11.584684 10.512489 2.195719 4.347137 1.100706 9.704511 9.379786 10.636480 11.412075 7.191157 8.111873 12.405835 8.371090 12.608443 10.809958 2.499077 2.530331 3.959384 0.000000 2.554946 4.330873 3.486550 5.371006 2.760484 7.933545 9.054433 6.654885 8.821358 7.596191 6.375491 9.999591 7.770390 10.129535 9.090951 2.202147 3.301313 1.099779 8.367129 7.834582 9.383295 9.972553 5.845103 6.986424 10.940187 7.004967 11.147807 9.423050 2.560304 3.105851 3.276031 1.815595 0.000000 C13H15BrN2O2 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 0 296.0552999999998 AuxInfo=1/0/N:14,15,6,12,7,13,8,18,16,9,10,11,17,1,5,4,3,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:33BrOO1N2NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s5;s2s3s5;s1s16;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s5;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8039094 0.0989550 0.0904493 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= 9453 NPrTT= 47686 LenC2= 8193 LenP2D= 26365. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.09D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -776.384796958129 -776.193211072389 0.191585885740 -776.582427867573 -0.389216795184 -776.628633723096 -0.046205855523 -776.679660187727 -0.051026464630 -776.706805311637 -0.027145123911 -776.709089050826 -0.002283739189 -776.709247460901 -0.000158410074 -776.709272266707 -0.000024805807 -776.709275138034 -0.000002871327 -776.709275869061 -0.000000731027 -776.709275962385 -0.000000093324 -776.709275978810 -0.000000016424 -776.709275980269 -0.000000001459 -776.709275980371 -0.000000000102 -776.709275980352 0.000000000019 -776.709275980 16 7.640918566752e+02 -4.202347956865e+03 1.463081238853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049178. IVT= 155059 IEndB= 155059 NGot= 402653184 MDV= 152367965 LenX= 152367965 LenY= 152323003 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652639 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254904099. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.49D-15 1.00D-09 XBig12= 5.26D+02 1.75D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.49D-15 1.00D-09 XBig12= 1.94D+02 3.60D+00. 99 vectors produced by pass 2 Test12= 9.49D-15 1.00D-09 XBig12= 6.39D-01 9.06D-02. 99 vectors produced by pass 3 Test12= 9.49D-15 1.00D-09 XBig12= 2.83D-04 1.49D-03. 67 vectors produced by pass 4 Test12= 9.49D-15 1.00D-09 XBig12= 4.15D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 9.49D-15 1.00D-09 XBig12= 4.05D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 9.49D-15 1.00D-09 XBig12= 9.17D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.512 -4.847 188.317 -14.389 10.493 96.640 435.585 -2.068 372.562 -31.696 33.224 157.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.900S 2018-03-31T01:39:45.000+02:00 -18.82310 -18.74888 -14.04842 -14.03847 -10.04733 -9.96468 -9.96108 -9.95413 -9.92232 -9.92173 -9.91280 -9.91092 -9.90806 -9.90734 -9.90713 -9.90653 -9.90414 -1.01717 -0.94767 -0.86835 -0.82237 -0.78047 -0.75922 -0.73921 -0.69329 -0.68113 -0.67792 -0.63952 -0.59921 -0.56696 -0.56419 -0.54844 -0.53152 -0.50254 -0.47455 -0.45167 -0.44383 -0.43542 -0.42684 -0.42000 -0.41096 -0.40359 -0.39578 -0.38678 -0.38066 -0.37448 -0.37070 -0.36570 -0.35910 -0.35241 -0.33991 -0.32865 -0.32033 -0.31026 -0.30374 -0.29461 -0.28876 -0.25828 -0.25471 -0.25035 -0.23370 -0.23249 -0.22905 -0.22294 -0.20525 -0.08053 -0.06417 -0.03808 -0.00946 0.00048 0.00640 0.02661 0.03615 0.04741 0.08009 0.08551 0.09453 0.10138 0.10265 0.10683 0.11424 0.11618 0.12018 0.13507 0.13986 0.14596 0.15482 0.16059 0.16219 0.16554 0.17089 0.17287 0.17732 0.18097 0.18749 0.19839 0.21757 0.22742 0.22974 0.23479 0.24429 0.24870 0.26277 0.26580 0.27525 0.27760 0.28663 0.28809 0.29482 0.30216 0.30824 0.31356 0.31923 0.32871 0.34351 0.34740 0.35054 0.35779 0.36235 0.36555 0.36954 0.38294 0.38557 0.39347 0.39793 0.40941 0.41713 0.42449 0.42737 0.43797 0.44233 0.45383 0.45738 0.45896 0.47394 0.48534 0.48813 0.50208 0.51481 0.54113 0.54333 0.54915 0.56387 0.56645 0.58138 0.60748 0.61847 0.62746 0.64737 0.65844 0.67414 0.67772 0.70332 0.72200 0.73185 0.76011 0.76878 0.81397 0.83121 0.84987 0.86995 0.87797 0.89551 0.91320 0.92845 0.94155 0.95657 0.97613 0.98939 0.99544 1.01682 1.02478 1.03878 1.08474 1.08638 1.09179 1.11001 1.13773 1.14014 1.16053 1.19215 1.20924 1.21452 1.23966 1.30412 1.32806 1.36876 1.37883 1.40576 1.46055 1.47709 1.63964 1.71947 6.05235 22.30908 22.35193 22.46743 22.50813 22.57708 22.58110 22.58548 22.61281 22.65359 22.66641 22.69996 22.71086 22.78638 31.46282 31.51618 41.49651 41.52665 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 Br O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.037386 -0.320823 -0.242354 -0.007500 -0.366902 -0.417284 -0.557938 -0.475232 0.374699 0.116181 0.055292 -0.417951 -0.345502 -0.231672 -0.243003 -0.364126 0.302947 -0.619945 0.212195 0.220479 0.223109 0.226718 0.256167 0.236409 0.234765 0.285972 0.229138 0.232763 0.268699 0.254582 0.336641 0.282737 0.298126 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 Br O O N N C C C C C C C C C C C C C -0.037386 -0.320823 -0.242354 -0.007500 -0.030260 0.015390 -0.108112 0.017343 0.374699 0.116181 0.055292 -0.183186 -0.059530 -0.002535 -0.010240 0.159154 0.302947 -0.039082 0.00000 3.21863755e-01 9.81458628e-01 4.11350249e-01 2.71512434e+02 -4.84745291e+00 1.88316782e+02 -1.43893371e+01 1.04927341e+01 9.66400850e+01 -8.6687 -3.5863 -0.6672 -0.0005 -0.0003 0.0006 11.5578 20.8347 32.9854 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 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 7.3662 20.7147 32.9507 33.7756 62.8079 69.1326 106.0750 132.4805 170.0746 176.9961 204.6759 237.9038 265.4578 304.9980 322.5024 378.7665 416.4149 418.0674 440.6659 465.8268 485.3787 518.0600 545.5696 555.0609 564.3967 581.4161 612.6354 674.2121 689.6048 738.2706 741.1572 772.8831 791.7259 824.4529 845.0749 856.9417 888.9071 900.5660 908.1014 927.3689 968.1551 969.9436 1001.6804 1005.5342 1027.6288 1041.6254 1063.5712 1087.5955 1100.3191 1123.6633 1145.2229 1152.9549 1174.9335 1186.4202 1191.0879 1208.3903 1227.6403 1242.8415 1269.6539 1293.8503 1319.8391 1324.4590 1337.6179 1356.4236 1369.4643 1380.9602 1432.4787 1438.6688 1440.0991 1446.2418 1459.8375 1472.5918 1476.0435 1482.2110 1537.6184 1583.3291 1614.7248 1707.1445 2957.7075 2972.1270 2994.8922 3003.0011 3037.1801 3052.8437 3058.0885 3060.1659 3068.5742 3119.2360 3136.4374 3152.2608 3154.0073 3169.9799 3568.4116 6.3459 7.1319 4.8964 5.9095 3.6376 6.4550 3.6639 4.1727 6.0865 3.6780 4.8207 5.5520 3.2178 3.0355 2.8537 3.6637 3.6216 3.0209 3.0517 3.7504 3.7063 3.9741 3.6887 2.9324 1.4038 4.3492 3.1743 5.2778 10.8432 3.4864 2.9162 1.5063 3.3575 2.3878 3.2123 1.8343 1.4057 2.4045 3.4852 2.4616 2.5248 1.3842 1.3413 1.8186 3.4961 2.3027 1.9703 2.0658 3.9987 1.7781 1.1665 1.3881 1.0857 1.8527 1.4452 2.2193 1.3122 1.3481 1.4188 1.1647 2.6184 1.3795 1.6514 1.5529 1.2890 6.4428 1.1030 1.7842 1.0986 1.3811 1.1320 1.1044 1.7481 2.2372 8.0112 6.9507 6.6603 10.2562 1.0664 1.0675 1.0612 1.0595 1.0935 1.0943 1.0691 1.1011 1.0901 1.0869 1.0897 1.1113 1.0949 1.0989 1.0774 0.0002 0.0018 0.0031 0.0040 0.0085 0.0182 0.0243 0.0431 0.1037 0.0679 0.1190 0.1851 0.1336 0.1664 0.1749 0.3097 0.3700 0.3111 0.3491 0.4795 0.5145 0.6284 0.6469 0.5323 0.2635 0.8662 0.7019 1.4135 3.0382 1.1196 0.9438 0.5301 1.2400 0.9563 1.3516 0.7937 0.6544 1.1489 1.6933 1.2473 1.3943 0.7673 0.7929 1.0834 2.1753 1.4720 1.3132 1.4397 2.8523 1.3227 0.9014 1.0871 0.8830 1.5365 1.2080 1.9093 1.1652 1.2269 1.3475 1.1487 2.6874 1.4258 1.7409 1.6833 1.4243 7.2391 1.3336 2.1758 1.3424 1.7020 1.4214 1.4111 2.2440 2.8958 11.1595 10.2664 10.2316 17.6107 5.4964 5.5561 5.6080 5.6297 5.9431 6.0089 5.8910 6.0754 6.0478 6.2308 6.3160 6.5062 6.4174 6.5058 8.0832 0.5386 0.2222 3.1680 5.3302 4.7875 3.8164 2.1150 0.5764 5.6957 0.5586 1.1849 4.0582 0.9789 2.1027 18.9746 7.0590 3.4988 2.3187 6.1710 3.5479 2.0699 4.1082 9.6576 20.3044 113.4542 27.0679 3.2971 15.5547 15.0607 9.4897 13.5142 57.2717 35.8440 10.7427 50.5008 83.0381 1.5334 16.2060 437.5791 3.2019 9.4556 2.5721 0.8056 166.1333 3.8127 1.8404 1.5546 40.0527 169.1037 2.4727 0.7511 96.3739 2.0548 153.0143 15.4362 1.7545 118.4101 6.8985 6.1251 79.5536 46.5991 4.2133 0.9817 5.1384 7.8952 0.3006 7.8581 8.2446 35.8191 15.4910 12.6916 8.7856 464.7527 29.1744 17.3267 3.5670 10.0030 230.0217 27.0323 8.8033 33.6987 37.2661 39.6830 28.8385 11.7772 30.6885 11.3507 7.6830 15.2598 11.4880 22.3579 17.9850 35.8946 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.05 0.12 0.01 -0.03 -0.11 0.04 -0.04 -0.13 0.03 -0.03 -0.03 0.01 -0.06 -0.14 -0.01 -0.02 -0.18 -0.03 0.04 -0.10 -0.02 0.00 -0.16 0.01 0.02 0.01 0.03 -0.01 0.03 0.01 -0.01 -0.05 0.03 0.02 0.09 0.07 -0.03 0.13 0.06 0.01 0.19 0.08 -0.02 0.21 0.02 -0.08 -0.16 0.02 -0.05 -0.12 -0.03 0.04 -0.10 -0.04 0.00 -0.26 0.03 -0.09 -0.18 -0.07 0.11 -0.10 -0.02 0.02 -0.11 -0.01 -0.05 -0.21 -0.06 0.07 -0.18 0.01 0.04 0.08 0.08 -0.04 0.15 0.08 0.01 0.26 0.11 -0.03 0.29 0.03 -0.08 -0.27 0.05 -0.17 -0.11 0.00 -0.07 -0.11 -0.03 0.03 -0.12 -0.07 0.14 -0.14 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