Gaussian 09 GINC-KIMIK2071 CBGUSER 000260510 EM64L-G09RevD.01 19-Feb-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 270.04119999999983 0 1 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30BrO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17334.inp" -scrdir="/scratch/" chk=000260510.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 000260510 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 79 16 14 14 14 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 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 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 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 14 15 13 16 4 9 16 28 16 29 30 7 8 17 18 9 19 20 10 11 12 13 21 14 22 23 24 25 15 15 26 27 1.9187 1.2101 1.378 1.3036 1.4363 1.0273 1.4249 1.0161 1.0086 1.5344 1.5056 1.1106 1.1137 1.5126 1.1152 1.1099 1.4061 1.4035 1.4976 1.394 1.0892 1.3968 1.0929 1.0988 1.0978 1.1013 1.3945 1.3996 1.0906 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 16 16 16 29 7 7 7 8 8 17 6 6 6 9 9 19 6 6 10 3 3 7 8 8 13 8 8 14 9 9 9 23 23 24 1 1 10 11 11 15 13 13 14 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 16 28 28 29 30 30 8 17 18 17 18 18 9 19 20 19 20 20 10 11 11 7 12 12 13 21 21 14 22 22 23 24 25 24 25 25 10 15 15 15 26 26 14 27 27 4 5 5 121.6393 115.1801 120.3502 118.7957 114.6074 120.3126 112.7477 114.9431 109.2553 108.7102 110.017 108.1717 105.288 112.4943 109.8128 109.8492 110.2464 108.9738 105.205 118.6702 121.9163 119.3943 114.8095 127.4746 117.7154 119.1224 120.3341 120.5435 120.4043 120.1417 119.441 112.2467 112.4409 110.7885 106.4309 106.5197 108.101 118.8807 119.0098 122.1094 120.6177 119.7102 119.6719 118.3516 121.2462 120.4021 126.429 121.2821 112.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 3 3 28 28 29 29 30 30 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 19 19 20 20 6 6 11 11 6 6 10 10 3 3 3 7 7 7 8 8 21 21 8 8 22 22 1 1 10 10 11 11 26 26 3 3 3 3 4 4 4 4 5 5 5 5 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 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 9 9 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 28 7 12 2 5 2 5 2 4 2 4 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 3 12 3 12 3 12 13 21 13 21 14 22 14 22 23 24 25 23 24 25 1 15 1 15 15 26 15 26 14 27 14 27 13 27 13 27 -167.1941 -14.0587 -176.4625 3.2945 -2.159 177.0992 -155.7369 23.5213 -11.7837 168.9147 -151.2844 29.414 -56.2916 66.8911 -177.8672 67.9268 -168.8905 -53.6487 -177.668 -54.4853 60.7564 147.3954 -34.205 23.5797 -158.0207 -90.9354 87.4642 117.0145 -62.7676 -5.9253 174.2925 -120.9128 59.305 178.4842 -1.4278 0.0433 -179.8687 -178.485 2.8316 -0.0966 -178.78 167.9117 47.9393 -73.1483 -12.3375 -132.3099 106.6025 179.8307 -0.0556 -0.2576 179.8561 0.1616 -179.664 178.8542 -0.9714 -179.7687 0.1629 0.1174 -179.9509 -0.169 179.8987 179.6567 -0.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 7626 NPrTT= 38313 LenC2= 7037 LenP2D= 23186. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 8.38D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00096 0.00532 0.00641 0.00724 0.01063 0.01127 0.01327 0.01407 0.01563 0.01668 0.02055 0.02092 0.02111 0.02114 0.02131 0.02148 0.02167 0.02197 0.03668 0.04425 0.05388 0.05509 0.05656 0.05723 0.07132 0.07243 0.09597 0.09948 0.13109 0.13582 0.14169 0.15773 0.15996 0.15998 0.16000 0.16006 0.16033 0.16078 0.16353 0.16731 0.17761 0.21994 0.22085 0.22293 0.23355 0.23718 0.24007 0.24870 0.24961 0.25030 0.25482 0.26363 0.28185 0.30299 0.31467 0.32100 0.32212 0.32485 0.32534 0.32712 0.33124 0.33621 0.33653 0.33867 0.34258 0.34761 0.34905 0.34934 0.35224 0.39369 0.41565 0.41994 0.42315 0.43389 0.45149 0.45546 0.45712 0.46225 0.46595 0.48724 0.53178 0.68615 0.90959 RFO step: Lambda=-3.77199658D-09. 1 2 0.00052145 0.00000022 0.00000033 0.00000026 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 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 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 3.72845 2.37407 2.62149 2.48950 2.67925 1.94270 2.64246 1.92141 1.92366 2.93530 2.89011 2.09515 2.09684 2.86771 2.08610 2.09657 2.68697 2.67992 2.87464 2.65753 2.07052 2.67148 2.06652 2.08161 2.09664 2.09623 2.66337 2.67136 2.06973 2.06647 2.07054 2.07594 2.11825 2.08640 2.03180 2.16960 2.07564 2.03512 1.91308 1.87287 1.89863 1.89353 1.84070 1.99887 1.92795 1.87557 1.88510 1.90532 1.86668 2.06114 2.15055 2.07107 2.02016 2.17840 2.08460 2.09257 2.09406 2.09655 2.10205 2.10270 2.07813 1.93628 1.95030 1.94882 1.87176 1.87342 1.87946 2.07486 2.07870 2.12963 2.11372 2.08761 2.08184 2.05731 2.11178 2.11409 2.17607 2.14584 1.96120 3.08016 0.01638 -3.13576 -0.00158 -0.09527 3.05936 2.96996 -0.15860 -0.02847 3.10034 2.99264 -0.16173 -1.09879 1.03412 3.06458 1.06730 -3.08298 -1.05252 3.05783 -1.09245 0.93801 2.88378 -0.28982 0.71032 -2.46328 -1.28371 1.82588 2.04397 -1.09063 -0.11208 3.03651 -2.13580 1.01279 3.10394 -0.03390 -0.00713 3.13821 -3.10288 0.06552 0.00653 -3.10825 3.06282 0.97494 -1.13138 -0.08645 -2.17432 2.00254 3.14129 0.00279 -0.00405 3.14062 -0.00151 -3.13613 3.11364 -0.02098 -3.13623 0.00156 0.00227 3.14006 -0.00290 -3.14069 3.13174 -0.00605 0.00000 0.00003 -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 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0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00006 0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00014 -0.00032 0.00003 -0.00001 0.00009 0.00008 0.00055 0.00054 -0.00015 -0.00014 0.00082 0.00083 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00006 0.00010 0.00006 0.00010 0.00009 0.00013 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00007 -0.00001 -0.00004 -0.00025 -0.00025 -0.00025 -0.00030 -0.00029 -0.00029 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00002 0.00019 0.00003 0.00012 0.00006 0.00014 0.00008 -0.00001 0.00005 0.00020 0.00025 0.00008 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 0.00008 0.00009 -0.00027 -0.00036 -0.00027 -0.00036 -0.00029 -0.00038 0.00010 0.00025 0.00012 0.00027 0.00008 0.00024 -0.00006 -0.00007 0.00002 0.00001 0.00007 0.00005 -0.00001 -0.00003 -0.00036 -0.00036 -0.00036 -0.00053 -0.00053 -0.00052 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00005 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00019 -0.00030 0.00022 0.00002 0.00021 0.00014 0.00069 0.00062 -0.00016 -0.00009 0.00102 0.00108 0.00011 0.00009 0.00010 0.00009 0.00007 0.00008 0.00013 0.00010 0.00011 -0.00033 -0.00039 -0.00032 -0.00038 -0.00034 -0.00040 0.00016 0.00035 0.00017 0.00036 0.00018 0.00037 -0.00003 -0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00008 -0.00061 -0.00061 -0.00061 -0.00082 -0.00082 -0.00082 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00005 0.00001 3.72843 2.37411 2.62147 2.48950 2.67922 1.94270 2.64245 1.92141 1.92365 2.93530 2.89010 2.09514 2.09684 2.86771 2.08610 2.09657 2.68696 2.67992 2.87463 2.65753 2.07052 2.67147 2.06652 2.08161 2.09664 2.09623 2.66336 2.67137 2.06973 2.06646 2.07049 2.07595 2.11824 2.08642 2.03182 2.16965 2.07570 2.03508 1.91310 1.87288 1.89863 1.89354 1.84072 1.99887 1.92795 1.87557 1.88508 1.90533 1.86668 2.06116 2.15051 2.07108 2.02014 2.17842 2.08461 2.09256 2.09406 2.09655 2.10204 2.10269 2.07815 1.93627 1.95035 1.94877 1.87173 1.87345 1.87946 2.07485 2.07870 2.12963 2.11372 2.08761 2.08184 2.05731 2.11178 2.11409 2.17606 2.14580 1.96125 3.08035 0.01608 -3.13554 -0.00157 -0.09506 3.05950 2.97064 -0.15798 -0.02863 3.10025 2.99366 -0.16065 -1.09867 1.03421 3.06468 1.06739 -3.08291 -1.05244 3.05795 -1.09235 0.93812 2.88345 -0.29021 0.71000 -2.46366 -1.28405 1.82548 2.04413 -1.09028 -0.11191 3.03687 -2.13562 1.01316 3.10392 -0.03393 -0.00710 3.13823 -3.10285 0.06550 0.00651 -3.10833 3.06221 0.97434 -1.13199 -0.08727 -2.17514 2.00172 3.14128 0.00278 -0.00406 3.14062 -0.00153 -3.13616 3.11368 -0.02095 -3.13625 0.00158 0.00225 3.14008 -0.00287 -3.14070 3.13179 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.002172 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193425e-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 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 14 15 13 16 4 9 16 28 16 29 30 7 8 17 18 9 19 20 10 11 12 13 21 14 22 23 24 25 15 15 26 27 1.973 1.2563 1.3872 1.3174 1.4178 1.028 1.3983 1.0168 1.018 1.5533 1.5294 1.1087 1.1096 1.5175 1.1039 1.1095 1.4219 1.4182 1.5212 1.4063 1.0957 1.4137 1.0936 1.1015 1.1095 1.1093 1.4094 1.4136 1.0953 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 16 16 16 29 7 7 7 8 8 17 6 6 6 9 9 19 6 6 10 3 3 7 8 8 13 8 8 14 9 9 9 23 23 24 1 1 10 11 11 15 13 13 14 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 16 28 28 29 30 30 8 17 18 17 18 18 9 19 20 19 20 20 10 11 11 7 12 12 13 21 21 14 22 22 23 24 25 24 25 25 10 15 15 15 26 26 14 27 27 4 5 5 118.6334 118.9424 121.3665 119.5421 116.4138 124.309 118.9256 116.6037 109.6113 107.3075 108.7833 108.4912 105.4645 114.5267 110.4634 107.4621 108.0084 109.1667 106.953 118.0944 123.2172 118.6638 115.7469 124.8131 119.4387 119.8953 119.9807 120.1237 120.4384 120.4758 119.0683 110.9408 111.7441 111.6591 107.2438 107.3388 107.6853 118.8805 119.1006 122.0187 121.1072 119.611 119.2806 117.8753 120.9962 121.1282 124.6795 122.9478 112.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 4 4 3 3 28 28 29 29 30 30 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 19 19 20 20 6 6 11 11 6 6 10 10 3 3 3 7 7 7 8 8 21 21 8 8 22 22 1 1 10 10 11 11 26 3 3 3 3 4 4 4 4 5 5 5 5 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 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 9 9 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 16 28 7 12 2 5 2 5 2 4 2 4 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 3 12 3 12 3 12 13 21 13 21 14 22 14 22 23 24 25 23 24 25 1 15 1 15 15 26 15 26 14 27 14 27 13 27 13 176.4804 0.9387 -179.6657 -0.0908 -5.4586 175.2884 170.166 -9.087 -1.6314 177.6366 171.4656 -9.2664 -62.9558 59.2509 175.5877 61.1517 -176.6416 -60.3049 175.2005 -62.5928 53.744 165.2284 -16.6055 40.6986 -141.1353 -73.551 104.6151 117.1108 -62.4885 -6.4217 173.979 -122.3722 58.0285 177.8428 -1.9423 -0.4088 179.8061 -177.7822 3.7541 0.3741 -178.0897 175.4866 55.8602 -64.8233 -4.953 -124.5794 114.7371 179.9829 0.1597 -0.2323 179.9445 -0.0868 -179.6872 178.3984 -1.2021 -179.6928 0.0896 0.1301 179.9124 -0.1664 -179.9485 179.4353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.04119999999983 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30BrO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.978484 0.000000 7.104858 2.755107 0.000000 7.507993 2.364666 1.377962 0.000000 9.168973 2.298981 3.625774 2.376047 0.000000 5.360460 5.987116 3.455181 4.635501 6.970579 0.000000 6.618898 4.878584 2.375288 3.682147 5.995266 1.534379 0.000000 4.181995 5.824450 3.580331 4.552970 6.713096 1.505615 2.563141 0.000000 6.660700 4.044649 1.303577 2.341505 4.704936 2.533413 1.512597 3.041521 0.000000 2.865013 6.926762 4.691900 5.447721 7.513831 2.505074 3.787228 1.406105 4.077940 0.000000 4.692089 4.977058 3.301377 4.197037 6.094317 2.543783 2.998743 1.403455 3.297098 2.425692 0.000000 6.637579 5.086682 2.513482 2.938389 5.136812 3.140966 2.576387 3.698055 1.497589 4.320440 4.308768 0.000000 1.918742 7.243506 5.384319 5.934879 7.718838 3.784515 4.926283 2.414134 5.036834 1.393951 2.773353 5.323881 0.000000 4.171902 5.439625 4.252331 4.834334 6.367390 3.822251 4.367141 2.430009 4.445651 2.800584 1.396788 5.323027 2.399450 0.000000 2.867328 6.604883 5.226610 5.687922 7.206397 4.324960 5.188207 2.819912 5.216526 2.440155 2.429248 5.781499 1.394536 1.399603 0.000000 8.500567 1.210093 2.376134 1.436336 1.424898 5.772492 4.731155 5.592491 3.588745 6.554528 4.934177 4.345697 6.882097 5.387569 6.380659 0.000000 5.271971 6.683346 3.993438 5.024412 7.386420 1.110583 2.170630 2.155226 2.845726 2.608957 3.423241 2.889563 3.989836 4.568662 4.811183 6.304224 0.000000 5.756393 6.690340 4.322032 5.589879 7.894904 1.113698 2.165865 2.133794 3.480546 3.012114 3.026699 4.159149 4.245025 4.266786 4.776253 6.626723 1.768040 0.000000 7.061491 4.455737 2.452032 3.828281 5.959273 2.181266 1.115186 2.885999 2.167734 4.262635 2.850306 3.513827 5.242694 4.200598 5.247268 4.585519 3.090454 2.465531 0.000000 7.450153 5.513254 3.104263 4.341287 6.605694 2.177778 1.109908 3.505011 2.147451 4.614471 4.073460 2.836088 5.856127 5.454189 6.232450 5.376507 2.465466 2.504535 1.767709 0.000000 2.968460 7.710741 5.277660 6.036376 8.182854 2.705651 4.100711 2.170394 4.440722 1.089242 3.416789 4.383106 2.161661 3.889793 3.423575 7.259249 2.370720 3.132146 4.763491 4.725935 0.000000 5.784777 4.233890 2.814367 3.842170 5.681562 2.768854 2.689466 2.168995 3.057490 3.419288 1.092906 4.345990 3.866072 2.155494 3.413876 4.395976 3.789006 3.163849 2.181778 3.729005 4.325647 0.000000 6.752717 6.041494 3.389428 3.998021 6.209916 2.984726 2.648700 3.862773 2.167027 4.381557 4.744258 1.098762 5.556078 5.851503 6.216047 5.381130 2.426761 3.862260 3.725448 2.577618 4.202070 4.840570 0.000000 7.584030 5.028633 2.834831 2.880149 4.772234 4.184043 3.393676 4.753915 2.168685 5.383552 5.234204 1.097826 6.318001 6.199986 6.702556 4.182659 3.937195 5.162784 4.218799 3.476793 5.442767 5.158081 1.759232 0.000000 5.828506 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22.68800 22.70361 22.79559 31.43335 31.44810 31.52847 41.53688 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 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8.168305 5.483690 6.378392 3.956022 6.512641 3.453144 3.456536 7.148870 2.183939 2.189154 1.093527 7.260024 5.923717 5.899229 6.318777 7.405223 4.350120 4.347103 7.453780 8.133865 6.638188 2.514683 0.000000 8.408935 3.264209 2.113266 1.028033 2.494799 4.969598 4.074242 5.124023 2.568826 6.125239 4.839804 2.489576 6.760210 5.641196 6.573534 2.122338 5.047747 5.989393 4.443233 4.613827 6.643112 4.339513 3.584585 2.275609 2.410366 5.812883 7.351406 0.000000 10.511838 2.538129 4.456589 3.262991 1.016766 7.831472 6.859407 7.597992 5.580229 8.616191 6.725538 5.961985 8.832364 7.024841 8.119891 2.062545 8.193056 8.768546 6.741781 7.515728 9.398039 6.029902 7.061369 5.679343 5.801076 6.620857 8.570408 3.505189 0.000000 10.138196 3.259260 3.938757 2.560933 1.017959 7.177136 6.213092 7.152872 4.764962 8.124375 6.579736 4.750631 8.527404 7.092160 8.077669 2.143881 7.327835 8.178667 6.364599 6.745825 8.747810 5.980830 5.823186 4.295305 4.565068 6.953051 8.660350 2.300989 1.752508 0.000000 0.7215592 0.1437677 0.1319754 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7626 NPrTT= 38313 LenC2= 6990 LenP2D= 22939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 9.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -679.179321370808 -679.107806298822 0.071515071985 -679.417117411900 -0.309311113077 -679.404546004917 0.012571406982 -679.484998662330 -0.080452657412 -679.529265623656 -0.044266961326 -679.529785036813 -0.000519413157 -679.530278097893 -0.000493061081 -679.530295254484 -0.000017156591 -679.530298303447 -0.000003048963 -679.530298573919 -0.000000270472 -679.530298609607 -0.000000035688 -679.530298612619 -0.000000003012 -679.530298612991 -0.000000000371 -679.530298613050 -0.000000000059 -679.530298613052 -0.000000000002 -679.530298613 16 6.679614074978e+02 -3.611514441585e+03 1.247324901441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757436. IVT= 128041 IEndB= 128041 NGot= 402653184 MDV= 241325154 LenX= 241325154 LenY= 241288992 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.38945365e-01 -2.29527111e-01 -1.33013220e+00 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 35 8 7 7 7 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 -0.010189279 0.006009099 -0.015085473 -0.016930795 -0.010661907 0.060179042 -0.006046314 0.005071909 0.010015909 0.011609577 -0.001628199 0.005932612 -0.010141011 -0.003188442 0.000859262 -0.006859886 -0.013968795 -0.004536569 0.003675242 -0.006099584 0.013863774 0.000829446 -0.005049009 -0.002889780 -0.005258986 -0.008816566 0.008417007 0.000326733 -0.002818333 -0.001951941 0.006030115 -0.003152422 0.009514673 0.000713014 0.001867014 -0.009275864 -0.000651107 0.000315616 -0.000234728 0.001392873 0.005267382 0.007908417 -0.002637252 0.010369275 0.002222417 0.022250188 0.016771133 -0.060226883 -0.001356000 0.001673489 0.001110479 0.002873281 -0.000619696 -0.000634428 0.004057124 0.001794412 -0.007226529 -0.002474531 -0.000613473 -0.001972481 -0.000531064 -0.002336997 -0.002989856 0.000617981 0.000291307 -0.000036976 -0.001673405 -0.002375232 0.001450197 0.007288109 0.001138898 -0.001100133 -0.000040810 0.004071560 -0.003800486 0.000326404 0.002337590 0.002108851 -0.001480636 0.002863365 -0.001053493 0.002097485 0.003741456 -0.003005827 0.002998925 -0.002530275 0.006969542 -0.000815421 0.000275427 -0.014530735 0.060226883 0.011027085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.542194027354 -679.542205900801 -0.000011873447 -679.542205801157 0.000000099644 -679.542205981085 -0.000000179929 -679.542206012943 -0.000000031858 -679.542206015064 -0.000000002121 -679.542206015226 -0.000000000162 -679.542206015243 -0.000000000017 -679.542206015264 -0.000000000020 -679.542206015 9 6.673759069986e+02 -3.579186222853e+03 1.231543839949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757436. IVT= 128041 IEndB= 128041 NGot= 402653184 MDV= 241325154 LenX= 241325154 LenY= 241288992 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= 17955 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 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 -18.728181 -14.058480 -14.036215 -14.023568 -10.031502 -9.958067 -9.949344 -9.923110 -9.917919 -9.913709 -9.913608 -9.913163 -9.910137 -9.909947 -9.901398 -0.968002 -0.917686 -0.836329 -0.795564 -0.778600 -0.745728 -0.716713 -0.683852 -0.669652 -0.655986 -0.606220 -0.564127 -0.548143 -0.545376 -0.519170 -0.507635 -0.467951 -0.462613 -0.446761 -0.425168 -0.413424 -0.405490 -0.400055 -0.386871 -0.382958 -0.375714 -0.370902 -0.350875 -0.348303 -0.340164 -0.333069 -0.317357 -0.317043 -0.302791 -0.298521 -0.268284 -0.249188 -0.232297 -0.228155 -0.225144 -0.213204 -0.210281 -0.202371 -0.048568 -0.042555 -0.041789 -0.039183 0.015322 0.021227 0.045642 0.052566 0.056679 0.066124 0.085978 0.092157 0.093893 0.103608 0.108979 0.112672 0.130210 0.131907 0.135109 0.141587 0.152340 0.155026 0.159398 0.168516 0.179278 0.185087 0.189537 0.195681 0.198048 0.224266 0.237396 0.243088 0.245382 0.260522 0.266631 0.280861 0.288110 0.296871 0.302442 0.312460 0.314726 0.336854 0.341869 0.346665 0.349367 0.360043 0.360617 0.362181 0.367157 0.391980 0.394214 0.406440 0.412485 0.414060 0.421995 0.433622 0.435200 0.441213 0.443902 0.452582 0.460640 0.466044 0.471225 0.482622 0.489761 0.503546 0.512033 0.524755 0.529293 0.545824 0.569018 0.588480 0.591203 0.609132 0.619850 0.636697 0.647356 0.665366 0.712111 0.732987 0.760959 0.772542 0.785981 0.797874 0.806548 0.833467 0.859353 0.877544 0.903256 0.913374 0.928167 0.940560 0.949029 0.972348 0.977496 0.992872 1.025344 1.034182 1.056183 1.063469 1.071776 1.107047 1.123104 1.143214 1.162472 1.229442 1.266545 1.291088 1.323968 1.327284 1.374774 1.438104 1.474705 1.485962 1.658402 7.487209 22.301109 22.348845 22.461250 22.530086 22.553361 22.605798 22.625152 22.643489 22.677254 22.698781 22.779357 31.425411 31.443268 31.521935 41.545221 29.117842 22.045960 22.046549 22.046683 15.961329 15.957196 15.956458 15.956054 15.955763 15.957160 15.955055 15.953885 15.955610 15.956679 15.954207 2.237942 2.289801 2.109403 1.375230 1.831933 1.009240 1.422576 1.598171 1.454836 1.504302 1.552048 1.740332 1.459301 1.549535 1.504786 1.494334 1.397316 1.019840 1.430477 1.194628 1.152993 1.273267 1.246474 1.246530 1.213019 1.051179 1.138109 2.428423 1.256097 1.218393 1.125064 1.199277 1.456206 1.400375 1.395009 0.844744 0.759821 1.903960 1.937031 1.228774 1.192875 2.301581 1.766289 1.657202 1.438403 1.549193 1.469165 2.248085 1.452783 0.326650 0.370957 0.583708 0.996901 1.331455 1.382967 1.563027 1.202908 1.111417 1.246584 1.002598 1.178602 1.214516 1.695930 1.288405 1.636552 1.219253 1.913210 1.459416 1.381991 1.412925 1.380341 1.193666 1.178183 1.520744 1.181390 1.213468 1.279385 1.290671 1.318121 1.227061 1.684519 1.338648 1.310399 1.920944 1.530444 1.481317 1.342207 1.886071 1.752871 1.862927 2.007454 1.616494 1.761223 1.931823 1.883386 1.799720 1.741095 2.316752 2.173856 1.677783 1.991021 1.801144 1.671720 2.058023 2.360471 2.153281 1.918529 1.727703 2.603092 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0.22384 0.29323 0.08445 0.20460 -0.07238 0.14004 0.05032 0.22960 0.08113 -0.14189 -0.13663 -0.10233 -0.16015 -0.29779 -0.42946 0.13744 -0.00656 -0.29862 0.47897 0.00082 -0.27492 0.09965 -0.56728 -0.71399 0.50595 1.95942 0.57144 -0.06208 -0.10408 0.78135 1.07844 0.28601 -0.84061 -0.56909 0.12599 -0.01996 0.00333 0.34994 0.15233 0.31817 0.16907 0.02949 0.20427 0.26162 0.08304 0.05570 0.05470 -0.41172 0.35366 0.09047 -0.08674 0.35967 -0.45375 0.10783 0.48279 0.03366 -0.09282 0.00825 0.00666 -0.00747 0.00313 -0.00329 0.00552 0.00867 0.00371 -0.00136 0.00475 -0.00552 -0.00272 -0.01865 -0.01238 0.02594 -0.00524 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21373 0.78295 1.15397 1.34342 1.16388 0.38076 0.52979 0.38629 0.01634 0.02887 0.01725 1.13253 0.85919 0.97681 0.84033 1.18587 1.15912 1.03603 0.39497 0.41001 0.25988 1.15994 0.83005 0.90489 0.77943 0.85760 0.87547 1.12755 0.09245 0.10457 0.23962 1.15916 0.83118 0.83001 0.70691 1.02891 1.06618 1.00312 0.28181 0.30616 0.20218 1.15909 0.83139 0.82049 0.72177 1.02148 1.08182 1.04685 0.28966 0.37808 0.30001 1.17427 0.81419 0.72247 0.66433 0.87758 0.88041 0.91316 0.14107 0.12467 0.19282 1.17426 0.81417 0.72215 0.68027 0.84774 0.90661 0.92213 0.08402 0.19236 0.19922 1.17444 0.81399 0.75872 0.40575 0.82823 0.88405 0.85601 0.00482 -0.08704 -0.10938 1.17442 0.81418 0.76546 0.34406 0.85809 0.83007 0.85450 0.05299 0.06102 0.05015 1.17436 0.81401 0.75022 0.54855 0.84621 0.89583 0.88427 0.12302 0.10471 0.19813 1.17437 0.81400 0.75117 0.58449 0.86072 0.88932 0.86814 0.19328 0.06532 0.20029 1.17418 0.81433 0.72190 0.71950 0.92043 0.93002 0.88663 0.22353 0.25437 0.17022 1.17455 0.81397 0.74912 0.66626 0.78546 0.92372 0.80857 0.13043 0.05412 0.09011 1.17442 0.81411 0.75692 0.52760 0.82797 0.91049 0.86357 0.11136 0.10417 0.15215 1.17439 0.81411 0.75484 0.52926 0.84830 0.91720 0.85014 0.13248 0.15620 0.03567 1.17452 0.81457 0.79902 0.10240 0.82795 0.81044 0.84591 0.10513 0.14563 0.07510 0.51344 0.27751 0.50964 0.25081 0.51027 0.23938 0.51076 0.27667 0.51327 0.23801 0.51180 0.19977 0.50925 0.23988 0.50557 0.26477 0.50383 0.24923 0.51431 0.24464 0.51249 0.23661 0.49654 0.21563 0.48739 0.16844 0.49429 0.20569 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 Br O N N N 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 -0.017256 -0.254731 0.028430 -0.415615 -0.650642 -0.504969 -0.542944 0.470416 0.195062 -0.339305 -0.401098 -0.815113 -0.196302 -0.242763 -0.212581 0.299337 0.209053 0.239546 0.250343 0.212577 0.248712 0.288431 0.250871 0.229659 0.246937 0.241049 0.250892 0.287823 0.344167 0.300013 0.00000 1.87917234e+00 -8.28084085e-01 -1.47763547e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7764 -2.1048 -3.7558 6.4304 -93.4426 -94.1912 -116.4427 6.1694 -16.4571 4.3309 7.9162 7.1676 -15.0838 6.1694 -16.4571 4.3309 365.4261 13.5503 52.7318 59.7258 37.2171 22.6418 44.6393 -8.9163 27.9562 -6.4129 -5244.6379 -1363.7407 -1465.1370 508.3822 -1025.5571 273.5653 13.0550 -1032.1070 -34.4433 -1061.4620 -1240.2054 -467.2659 63.2503 -309.3059 90.7112 0 -679.542206 5.08E-9 6.54E-6 5.8855233,5.3289426,-11.2144659,4.5868008,-12.2354712,3.21994 C01 [X(C11H14Br1N3O1)] 1.8791723 -0.8280841 -1.4776355 @ 0.000000289 -0.000003548 -0.000002063 -0.000012363 0.000009284 0.000024422 0.000003457 -0.000007550 0.000010583 -0.000009314 -0.000002568 -0.000002710 0.000006608 0.000003254 0.000009538 -0.000006537 -0.000001035 -0.000001954 0.000001757 0.000006565 0.000007460 0.000002979 0.000002734 -0.000001016 0.000007824 0.000003645 -0.000003430 -0.000002109 -0.000002594 0.000000649 0.000000766 -0.000001334 -0.000003371 0.000000629 0.000000095 -0.000000739 0.000004845 -0.000003287 0.000004636 -0.000001204 -0.000000385 -0.000003700 -0.000001194 0.000001833 -0.000005824 0.000014796 -0.000002338 -0.000040374 0.000001067 0.000000076 0.000003162 0.000000036 0.000000484 0.000003664 -0.000001647 0.000005309 0.000002340 -0.000001257 0.000002516 0.000001887 -0.000000448 -0.000001264 0.000000976 -0.000000464 0.000001783 0.000001725 0.000003361 -0.000006771 0.000005795 -0.000000354 0.000000649 -0.000001372 -0.000002007 -0.000002486 0.000004822 -0.000000038 0.000000965 -0.000002357 0.000000088 -0.000001226 -0.000004031 -0.000001147 -0.000002838 -0.000002356 -0.000001627 0.000002084 -0.000003947 -0.000006789 -0.000002052 -0.000002417 270.04119999999983 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30BrO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000260510 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14BrN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.04119999999983 0 1 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30BrO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18237.inp" -scrdir="/scratch/" chk=000260510-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 000260510 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 79 16 14 14 14 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 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 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000050 0.105232 0.031101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.7242838976 189 435 189 58 58 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 30 30 30 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 0 270.04119999999983 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30BrO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.084410 0.000000 7.650635 2.811788 0.000000 8.299530 2.369678 1.387233 0.000000 9.893697 2.333346 3.625733 2.339749 0.000000 5.441254 6.019466 3.522970 4.706483 6.987578 0.000000 6.820662 5.028303 2.403181 3.695422 6.010043 1.553296 0.000000 4.263286 5.757591 3.752630 4.788310 6.850612 1.529380 2.622857 0.000000 7.173917 4.123398 1.317390 2.326251 4.665041 2.583144 1.517529 3.207083 0.000000 2.924155 6.940316 5.037790 5.926129 7.879442 2.531582 3.905105 1.421884 4.420828 0.000000 4.776138 4.728175 3.340812 4.293338 6.105553 2.593543 3.031427 1.418153 3.328008 2.442819 0.000000 7.370493 5.093352 2.517483 2.850780 4.961841 3.238900 2.624139 3.932698 1.521194 4.820528 4.359954 0.000000 1.973008 7.220193 5.785310 6.522978 8.205962 3.831054 5.062076 2.448004 5.413675 1.406306 2.803181 5.855686 0.000000 4.245256 5.160913 4.412833 5.109211 6.545173 3.882397 4.440491 2.457845 4.583918 2.816534 1.413686 5.495035 2.418219 0.000000 2.929840 6.458338 5.555940 6.196724 7.621275 4.390393 5.310403 2.862503 5.512777 2.462891 2.462068 6.174031 1.409395 1.413626 0.000000 9.014761 1.256304 2.416229 1.417796 1.398329 5.825190 4.815523 5.693815 3.613212 6.827816 4.890959 4.267033 7.215349 5.445615 6.628413 0.000000 5.408123 6.644904 4.006360 5.009589 7.285837 1.108704 2.190431 2.158744 2.852251 2.685470 3.397299 2.945948 4.058902 4.565822 4.853394 6.260527 0.000000 5.665440 6.807400 4.392372 5.663746 7.949969 1.109600 2.160890 2.155610 3.501442 2.905223 3.195461 4.204690 4.192608 4.406657 4.830944 6.729920 1.765359 0.000000 7.141347 4.625924 2.438133 3.824514 5.997970 2.197798 1.103917 2.894720 2.134793 4.281145 2.880556 3.523796 5.278756 4.245596 5.297280 4.685052 3.107962 2.516577 0.000000 7.596498 5.791697 3.140095 4.340663 6.637175 2.162839 1.109457 3.533611 2.153909 4.684863 4.103238 2.880450 5.947094 5.515164 6.323990 5.512695 2.493151 2.414188 1.778698 0.000000 3.011858 7.806384 5.663398 6.559274 8.600875 2.719492 4.231482 2.186152 4.833978 1.095672 3.439724 4.992398 2.173661 3.912143 3.449597 7.590574 2.502283 2.920696 4.779584 4.803195 0.000000 5.869199 3.848370 2.583250 3.625753 5.433003 2.831638 2.674688 2.186343 2.870199 3.441403 1.093553 4.159064 3.896270 2.167155 3.442197 4.122883 3.742702 3.436339 2.246527 3.747539 4.355441 0.000000 7.255908 6.105091 3.399946 3.924994 6.060199 2.999268 2.678700 3.967774 2.173749 4.699640 4.716472 1.101539 5.887073 5.908894 6.436116 5.340764 2.412014 3.820454 3.738652 2.641882 4.635728 4.660138 0.000000 8.447311 5.156357 2.861182 2.833219 4.667110 4.252451 3.395097 5.003457 2.189867 5.927384 5.315114 1.109497 6.936525 6.434488 7.186935 4.188760 3.974450 5.153110 4.183730 3.445140 6.092013 4.972895 1.780156 0.000000 6.836535 5.165706 2.912204 2.945758 4.820227 3.595248 3.333653 3.905664 2.188639 4.574992 4.287408 1.109279 5.437908 5.208266 5.741789 4.271748 3.215146 4.656441 4.188802 3.801168 4.784118 4.266464 1.781068 1.791439 0.000000 5.100610 4.740411 4.625276 5.176242 6.286818 4.764863 5.069442 3.446272 5.079651 3.911756 2.174439 6.091092 3.412929 1.095252 2.170806 5.220211 5.513670 5.288242 4.707564 6.160282 5.007369 2.486248 6.641512 6.929741 5.808086 0.000000 3.035776 7.025648 6.452622 6.976378 8.168305 5.483690 6.378392 3.956022 6.512640 3.453144 3.456537 7.148869 2.183939 2.189154 1.093528 7.260025 5.923717 5.899229 6.318778 7.405223 4.350119 4.347103 7.453780 8.133865 6.638188 2.514683 0.000000 8.408935 3.264210 2.113266 1.028034 2.494799 4.969598 4.074242 5.124023 2.568827 6.125240 4.839804 2.489576 6.760210 5.641196 6.573534 2.122338 5.047747 5.989394 4.443234 4.613827 6.643112 4.339513 3.584585 2.275609 2.410366 5.812884 7.351407 0.000000 10.511838 2.538130 4.456589 3.262991 1.016766 7.831473 6.859407 7.597992 5.580230 8.616191 6.725539 5.961985 8.832364 7.024841 8.119891 2.062545 8.193057 8.768547 6.741781 7.515728 9.398039 6.029902 7.061369 5.679343 5.801076 6.620857 8.570408 3.505190 0.000000 10.138196 3.259261 3.938757 2.560934 1.017959 7.177136 6.213092 7.152871 4.764962 8.124375 6.579736 4.750631 8.527404 7.092160 8.077669 2.143881 7.327835 8.178667 6.364599 6.745825 8.747810 5.980829 5.823185 4.295305 4.565068 6.953051 8.660350 2.300989 1.752508 0.000000 C11H14BrN3O 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 0 270.04119999999983 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30BrO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7215593 0.1437677 0.1319755 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= 7626 NPrTT= 38313 LenC2= 6990 LenP2D= 22939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 9.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -679.201806709947 -679.059038773776 0.142767936171 -679.414973148342 -0.355934374565 -679.445458130672 -0.030484982330 -679.513655840188 -0.068197709516 -679.539823256097 -0.026167415910 -679.541956680238 -0.002133424141 -679.542169619180 -0.000212938942 -679.542195518964 -0.000025899784 -679.542198846327 -0.000003327363 -679.542199452411 -0.000000606084 -679.542199500235 -0.000000047824 -679.542199505026 -0.000000004791 -679.542199505595 -0.000000000568 -679.542199505656 -0.000000000061 -679.542199505654 0.000000000002 -679.542199506 16 6.673757802687e+02 -3.579186016420e+03 1.231543752748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757748. IVT= 128353 IEndB= 128353 NGot= 402653184 MDV= 241324842 LenX= 241324842 LenY= 241288680 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164638472. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.17D-15 1.08D-09 XBig12= 3.05D+02 7.60D+00. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.17D-15 1.08D-09 XBig12= 9.09D+01 1.81D+00. 90 vectors produced by pass 2 Test12= 8.17D-15 1.08D-09 XBig12= 3.22D-01 8.05D-02. 90 vectors produced by pass 3 Test12= 8.17D-15 1.08D-09 XBig12= 2.52D-04 1.82D-03. 60 vectors produced by pass 4 Test12= 8.17D-15 1.08D-09 XBig12= 3.67D-08 4.26D-05. 5 vectors produced by pass 5 Test12= 8.17D-15 1.08D-09 XBig12= 3.38D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 1.08D-09 XBig12= 1.06D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.367 -14.776 165.232 -14.601 9.094 114.747 318.169 -37.486 319.277 -45.934 37.288 213.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.500S 2018-02-19T15:47:41.000+01:00 -18.72819 -14.05849 -14.03623 -14.02357 -10.03151 -9.95806 -9.94935 -9.92311 -9.91792 -9.91371 -9.91361 -9.91316 -9.91013 -9.90995 -9.90140 -0.96801 -0.91769 -0.83633 -0.79556 -0.77860 -0.74573 -0.71671 -0.68385 -0.66965 -0.65598 -0.60622 -0.56413 -0.54814 -0.54538 -0.51917 -0.50764 -0.46795 -0.46261 -0.44676 -0.42516 -0.41342 -0.40549 -0.40005 -0.38687 -0.38296 -0.37571 -0.37089 -0.35088 -0.34831 -0.34016 -0.33307 -0.31736 -0.31705 -0.30279 -0.29852 -0.26828 -0.24918 -0.23231 -0.22816 -0.22514 -0.21320 -0.21029 -0.20238 -0.04857 -0.04255 -0.04179 -0.03918 0.01531 0.02122 0.04564 0.05262 0.05668 0.06612 0.08598 0.09217 0.09389 0.10361 0.10897 0.11267 0.13020 0.13190 0.13510 0.14158 0.15235 0.15502 0.15939 0.16850 0.17927 0.18508 0.18953 0.19568 0.19801 0.22426 0.23737 0.24308 0.24539 0.26051 0.26663 0.28081 0.28809 0.29687 0.30244 0.31243 0.31471 0.33684 0.34183 0.34668 0.34935 0.36000 0.36061 0.36215 0.36718 0.39199 0.39421 0.40644 0.41245 0.41406 0.42199 0.43362 0.43523 0.44120 0.44388 0.45254 0.46063 0.46603 0.47120 0.48261 0.48973 0.50351 0.51200 0.52473 0.52927 0.54581 0.56900 0.58846 0.59120 0.60913 0.61986 0.63667 0.64735 0.66539 0.71204 0.73300 0.76093 0.77249 0.78594 0.79788 0.80654 0.83346 0.85938 0.87754 0.90325 0.91338 0.92817 0.94056 0.94905 0.97235 0.97748 0.99288 1.02528 1.03416 1.05618 1.06347 1.07180 1.10703 1.12310 1.14321 1.16246 1.22944 1.26652 1.29108 1.32395 1.32726 1.37476 1.43810 1.47469 1.48595 1.65840 7.48725 22.30111 22.34884 22.46124 22.53009 22.55336 22.60580 22.62515 22.64349 22.67726 22.69878 22.77936 31.42540 31.44326 31.52192 41.54522 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 Br O N N N 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 -0.017228 -0.254650 0.028464 -0.415538 -0.650644 -0.505007 -0.542986 0.470456 0.194952 -0.339279 -0.401169 -0.815036 -0.196323 -0.242815 -0.212548 0.299202 0.209076 0.239550 0.250381 0.212605 0.248715 0.288477 0.250863 0.229632 0.246935 0.241039 0.250866 0.287829 0.344164 0.300015 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 Br O N N N C C C C C C C C C C C -0.017228 -0.254650 0.028464 -0.127709 -0.006465 -0.056381 -0.080000 0.470456 0.194952 -0.090564 -0.112692 -0.087606 -0.196323 -0.001775 0.038318 0.299202 0.00000 1.27491844e+00 1.11274563e+00 1.88070362e+00 2.03367443e+02 -1.47762780e+01 1.65231906e+02 -1.46014482e+01 9.09376434e+00 1.14747356e+02 -9.2309 -1.6510 -0.0008 -0.0008 -0.0007 2.9079 14.2182 20.3452 40.6295 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 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 14.1185 20.2333 40.5959 49.5474 104.0910 111.0603 122.6880 140.9371 159.7210 190.2701 213.6936 247.5806 273.7293 281.0594 288.8187 343.7386 364.5008 426.9904 434.9887 452.4470 490.7742 501.5164 513.6611 551.4203 560.1955 586.1585 625.1547 652.0717 687.5466 710.8899 768.8883 779.5658 795.4006 868.5889 910.0147 921.7468 931.8940 945.9007 979.8472 991.1082 1000.1701 1020.7965 1032.8532 1046.3924 1068.9507 1095.6542 1119.0450 1180.6151 1192.2542 1202.9025 1217.6403 1272.2827 1294.1376 1300.3647 1328.3192 1346.6529 1373.4781 1386.1266 1418.9806 1450.9033 1453.1722 1463.9343 1469.3479 1477.8926 1502.0656 1566.4545 1601.4154 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