Gaussian 09 GINC-KIMIK2024 CBGUSER 000251468 EM64L-G09RevD.01 9-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 324.07199999999983 0 1 AuxInfo=1/0/N:20,12,17,18,14,15,19,10,11,13,9,16,1,8,5,6,4,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,20.1/rA:33BrO1NN2NN2N2NC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s3;s5s6s11;s10;s10;s4s6s8;s14;s15;s1s17s18;s5;s12;s12;s12;s14;s15;s17;s18;s5;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23295.inp" -scrdir="/scratch/" chk=000251468.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251468 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 14 14 14 14 14 14 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 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 12 12 12 14 14 15 15 17 17 18 18 20 20 20 19 7 9 10 12 9 16 13 20 28 13 16 11 16 32 33 11 14 15 13 21 22 23 17 24 18 25 19 26 19 27 29 30 31 1.9107 1.2139 1.3799 1.4555 1.4829 1.3776 1.3845 1.3615 1.476 1.0373 1.3786 1.3806 1.3859 1.3777 1.0079 1.0087 1.452 1.4052 1.405 1.4643 1.1066 1.1079 1.1019 1.3963 1.0913 1.3969 1.0898 1.3976 1.0916 1.3969 1.0915 1.1075 1.1066 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 9 13 13 20 13 2 16 16 32 3 3 4 3 3 14 7 7 9 3 3 3 21 21 22 5 5 6 10 10 17 10 10 18 4 4 6 14 14 19 15 15 19 1 1 17 5 5 5 29 29 30 3 3 3 4 5 5 5 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 12 12 16 20 28 28 16 11 32 33 33 4 11 11 14 15 15 9 13 13 21 22 23 22 23 23 6 11 11 17 24 24 18 25 25 6 8 8 19 26 26 19 27 27 17 18 18 29 30 31 30 31 31 120.9253 123.8169 115.2521 118.1179 122.1516 119.7062 118.1395 116.2948 119.9861 119.907 119.8378 118.4844 113.8712 125.1579 120.9697 120.031 118.9164 121.0284 119.5314 124.3885 116.08 111.0954 110.6926 110.7579 107.632 108.5625 107.981 117.6881 119.7996 122.5123 119.3383 120.2046 120.441 119.3767 120.5001 120.1183 126.0065 116.614 117.3687 119.3235 119.8489 120.8275 119.2784 119.8631 120.8576 119.1807 119.1678 121.6513 111.052 110.9796 109.9649 106.6862 108.9555 109.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 9 9 12 12 9 9 9 10 10 10 16 16 9 9 20 20 28 28 13 13 13 28 28 28 16 16 13 13 2 2 32 32 33 33 3 3 4 4 3 3 15 15 3 3 14 14 7 7 9 9 10 10 24 24 10 10 25 25 14 14 26 26 15 15 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 16 16 13 13 13 13 20 20 20 20 20 20 13 13 16 16 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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= 10585 NPrTT= 54072 LenC2= 9420 LenP2D= 30387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.82D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00569 0.00814 0.00934 0.01098 0.01330 0.01453 0.01540 0.01719 0.01816 0.01831 0.01911 0.01975 0.01994 0.02039 0.02076 0.02094 0.02108 0.02127 0.02130 0.02131 0.02137 0.02278 0.02619 0.04609 0.07253 0.07266 0.07422 0.07501 0.09641 0.14129 0.15657 0.15935 0.15991 0.15999 0.16000 0.16001 0.16006 0.16012 0.16027 0.16077 0.16108 0.16618 0.17986 0.21988 0.22047 0.22184 0.22961 0.23996 0.24594 0.24892 0.24993 0.25000 0.25027 0.25083 0.25687 0.26113 0.27239 0.30518 0.32858 0.32878 0.32956 0.33206 0.33576 0.33636 0.34568 0.34636 0.34644 0.34738 0.34840 0.34996 0.36522 0.37350 0.37987 0.41743 0.41817 0.42746 0.45096 0.45710 0.46084 0.46218 0.46315 0.46383 0.46891 0.48117 0.48689 0.49405 0.49826 0.51083 0.52822 0.61033 0.73412 1.09191 RFO step: Lambda=-9.60271665D-08. 1 2 3 0.00235168 0.00000280 0.00000000 0.00000208 0.00000086 0.00000086 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 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 3.71259 2.51791 2.61891 2.74712 2.80877 2.57939 2.58708 2.56751 2.76775 1.98704 2.58029 2.58805 2.62519 2.59154 1.92130 1.92182 2.76879 2.67267 2.67128 2.79367 2.08131 2.08180 2.08126 2.66547 2.06662 2.67044 2.06961 2.66722 2.06655 2.66250 2.06636 2.08846 2.08765 2.08189 2.07664 2.18160 2.02481 2.06320 2.14362 1.96823 2.17101 2.01287 2.05365 2.07916 2.07718 2.12647 2.01066 2.17053 2.10194 2.10555 2.08682 2.08945 2.08338 2.18576 2.01370 1.94141 1.94067 1.87812 1.86506 1.92317 1.91587 2.07418 2.06344 2.14552 2.10098 2.08873 2.09344 2.10289 2.09197 2.08818 2.22870 2.02119 2.03328 2.07827 2.10026 2.10464 2.07553 2.10090 2.10672 2.08164 2.08230 2.11925 1.93974 1.93672 1.89544 1.87273 1.90924 1.90974 -0.10517 3.04779 3.01747 -0.11276 -1.14733 2.05059 2.01155 -1.07373 -0.88427 1.19218 -2.99234 2.23887 -1.96786 0.13080 -3.11364 0.01707 0.00785 -3.14037 0.00019 -3.13172 3.11521 -0.01669 1.05484 -1.02758 -3.12735 -2.05707 2.14371 0.04393 -3.13360 -0.00218 -0.01530 3.13296 -3.13772 -0.02591 -3.12648 0.00925 -0.01369 3.12204 -0.07001 3.09851 3.08350 -0.03116 -3.08721 0.06277 -0.00202 -3.13522 3.08550 -0.07442 -0.00030 3.12297 0.04251 -3.08897 -3.12781 0.02389 0.00222 3.13782 3.13539 -0.01219 0.00237 3.13505 -3.12094 0.01174 3.14093 -0.00010 0.00534 -3.13569 3.13997 -0.00218 0.00732 -3.13483 0.00001 -0.00002 -0.00004 0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 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 0.00001 -0.00008 -0.00002 -0.00002 -0.00001 0.00005 -0.00008 0.00004 0.00003 -0.00025 0.00006 0.00009 0.00037 0.00003 -0.00003 -0.00003 -0.00018 -0.00003 -0.00003 -0.00026 -0.00005 0.00009 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00000 0.00017 -0.00018 0.00003 -0.00007 -0.00007 0.00002 0.00011 -0.00010 0.00009 0.00001 0.00000 -0.00002 0.00002 -0.00016 0.00002 0.00013 -0.00009 0.00002 0.00009 0.00003 0.00004 -0.00010 -0.00006 0.00015 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00011 -0.00007 -0.00005 0.00003 0.00002 -0.00006 0.00002 0.00004 -0.00006 -0.00003 0.00009 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00054 -0.00050 0.00046 0.00050 -0.00021 -0.00035 -0.00112 -0.00126 0.00119 0.00118 0.00114 0.00217 0.00216 0.00211 0.00022 0.00019 -0.00027 -0.00054 0.00029 -0.00002 0.00020 -0.00011 0.00039 0.00038 0.00042 0.00048 0.00047 0.00052 -0.00027 0.00006 0.00014 0.00042 -0.00025 -0.00044 -0.00101 -0.00126 0.00122 0.00097 -0.00023 -0.00006 -0.00020 -0.00002 -0.00007 0.00000 0.00007 0.00014 0.00006 0.00001 -0.00008 -0.00013 0.00040 0.00008 0.00021 -0.00011 -0.00001 -0.00001 -0.00008 -0.00008 0.00002 0.00003 0.00007 0.00008 0.00004 -0.00005 0.00003 -0.00005 -0.00004 0.00004 -0.00005 0.00003 0.00003 -0.00002 -0.00005 0.00007 -0.00010 0.00010 0.00001 0.00001 -0.00005 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00010 0.00006 0.00006 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00028 -0.00020 -0.00003 -0.00002 0.00006 -0.00004 -0.00005 -0.00012 -0.00006 0.00001 0.00005 0.00001 0.00004 -0.00005 -0.00004 -0.00002 0.00005 -0.00010 0.00005 0.00003 -0.00003 0.00015 -0.00017 0.00005 0.00009 -0.00008 -0.00009 0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00007 0.00010 0.00004 0.00005 -0.00010 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00004 -0.00073 -0.00089 -0.00003 -0.00018 -0.00188 -0.00171 -0.00253 -0.00236 0.00086 0.00100 0.00088 0.00155 0.00169 0.00157 0.00030 0.00044 0.00019 0.00021 -0.00007 -0.00002 0.00002 0.00007 0.00011 0.00009 0.00006 0.00000 -0.00001 -0.00004 0.00019 0.00013 -0.00048 -0.00050 -0.00030 -0.00080 0.00014 0.00015 -0.00011 -0.00010 -0.00101 -0.00055 -0.00117 -0.00071 0.00001 0.00016 -0.00016 -0.00002 -0.00003 0.00001 0.00015 0.00019 0.00086 0.00091 0.00037 0.00042 0.00008 0.00013 -0.00007 -0.00002 -0.00004 -0.00003 -0.00008 -0.00006 -0.00014 0.00003 -0.00019 -0.00002 0.00012 -0.00005 0.00011 -0.00006 0.00004 -0.00010 -0.00007 0.00005 -0.00012 0.00015 -0.00007 0.00005 -0.00002 -0.00028 0.00003 0.00015 0.00036 0.00002 -0.00003 -0.00003 -0.00019 -0.00004 -0.00006 -0.00027 -0.00015 0.00015 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00010 0.00029 -0.00016 -0.00008 -0.00002 0.00024 -0.00021 -0.00002 -0.00019 -0.00014 0.00003 0.00015 -0.00009 0.00013 -0.00004 -0.00003 -0.00005 0.00008 -0.00026 0.00008 0.00017 -0.00013 0.00017 -0.00008 0.00008 0.00013 -0.00018 -0.00015 0.00021 -0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00011 0.00001 0.00016 -0.00017 -0.00009 0.00007 0.00003 -0.00007 0.00004 0.00003 -0.00009 -0.00004 0.00013 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00127 -0.00139 0.00044 0.00032 -0.00209 -0.00206 -0.00365 -0.00362 0.00205 0.00218 0.00202 0.00372 0.00385 0.00368 0.00052 0.00063 -0.00008 -0.00033 0.00022 -0.00004 0.00021 -0.00004 0.00049 0.00047 0.00048 0.00049 0.00046 0.00048 -0.00008 0.00019 -0.00034 -0.00008 -0.00054 -0.00124 -0.00088 -0.00110 0.00110 0.00088 -0.00124 -0.00061 -0.00136 -0.00074 -0.00005 0.00016 -0.00009 0.00012 0.00003 0.00002 0.00007 0.00006 0.00126 0.00099 0.00058 0.00032 0.00006 0.00012 -0.00015 -0.00010 -0.00002 0.00001 -0.00001 0.00002 -0.00010 -0.00002 -0.00016 -0.00007 0.00008 -0.00001 0.00005 -0.00003 3.71263 2.51780 2.61883 2.74717 2.80866 2.57954 2.58701 2.56756 2.76774 1.98675 2.58032 2.58820 2.62555 2.59156 1.92128 1.92178 2.76860 2.67263 2.67122 2.79340 2.08116 2.08195 2.08130 2.66548 2.06665 2.67044 2.06961 2.66718 2.06654 2.66248 2.06635 2.08848 2.08764 2.08189 2.07654 2.18189 2.02464 2.06313 2.14360 1.96846 2.17079 2.01285 2.05346 2.07902 2.07721 2.12662 2.01057 2.17066 2.10191 2.10551 2.08678 2.08953 2.08312 2.18583 2.01387 1.94128 1.94084 1.87804 1.86514 1.92331 1.91569 2.07404 2.06365 2.14546 2.10097 2.08874 2.09345 2.10286 2.09189 2.08829 2.22871 2.02134 2.03312 2.07818 2.10032 2.10467 2.07546 2.10095 2.10675 2.08156 2.08225 2.11937 1.93978 1.93670 1.89543 1.87274 1.90921 1.90974 -0.10644 3.04640 3.01791 -0.11244 -1.14942 2.04853 2.00789 -1.07735 -0.88222 1.19437 -2.99033 2.24258 -1.96402 0.13448 -3.11312 0.01771 0.00777 -3.14070 0.00041 -3.13176 3.11543 -0.01674 1.05533 -1.02711 -3.12686 -2.05658 2.14417 0.04441 -3.13369 -0.00199 -0.01564 3.13287 -3.13826 -0.02715 -3.12736 0.00815 -0.01259 3.12292 -0.07125 3.09789 3.08214 -0.03190 -3.08726 0.06294 -0.00211 -3.13510 3.08553 -0.07440 -0.00023 3.12302 0.04377 -3.08798 -3.12723 0.02420 0.00228 3.13794 3.13524 -0.01228 0.00235 3.13506 -3.12095 0.01176 3.14083 -0.00011 0.00518 -3.13576 3.14005 -0.00219 0.00738 -3.13486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.009593 0.002352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.956738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 12 12 12 14 14 15 15 17 17 18 18 20 20 20 19 7 9 10 12 9 16 13 20 28 13 16 11 16 32 33 11 14 15 13 21 22 23 17 24 18 25 19 26 19 27 29 30 31 1.9646 1.3324 1.3859 1.4537 1.4863 1.365 1.369 1.3587 1.4646 1.0515 1.3654 1.3695 1.3892 1.3714 1.0167 1.017 1.4652 1.4143 1.4136 1.4783 1.1014 1.1016 1.1014 1.4105 1.0936 1.4131 1.0952 1.4114 1.0936 1.4089 1.0935 1.1052 1.1047 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 9 13 13 20 13 2 16 16 32 3 3 4 3 3 14 7 7 9 3 3 3 21 21 22 5 5 6 10 10 17 10 10 18 4 4 6 14 14 19 15 15 19 1 1 17 5 5 5 29 29 30 3 3 3 4 5 5 5 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 12 12 16 20 28 28 16 11 32 33 33 4 11 11 14 15 15 9 13 13 21 22 23 22 23 23 6 11 11 17 24 24 18 25 25 6 8 8 19 26 26 19 27 27 17 18 18 29 30 31 30 31 31 118.9826 124.9962 116.0129 118.2128 122.8204 112.7711 124.3895 115.329 117.6652 119.127 119.0139 121.8377 115.2023 124.362 120.4325 120.6389 119.5662 119.7167 119.3688 125.2346 115.3766 111.2347 111.1923 107.6082 106.8599 110.1898 109.7713 118.8418 118.2265 122.9292 120.3774 119.6756 119.9452 120.4867 119.8612 119.6439 127.6949 115.8056 116.4986 119.0762 120.3359 120.587 118.919 120.3729 120.7061 119.2694 119.3068 121.4238 111.1389 110.966 108.6005 107.2997 109.3911 109.4201 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 12 9 9 12 12 9 9 9 10 10 10 16 16 9 9 20 20 28 28 13 13 13 28 28 28 16 16 13 13 2 2 32 32 33 33 3 3 4 4 3 3 15 15 3 3 14 14 7 7 9 9 10 10 24 24 10 10 25 25 14 14 26 26 15 15 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 16 16 13 13 13 13 20 20 20 20 20 20 13 13 16 16 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 11 4 11 14 15 14 15 21 22 23 21 22 23 3 11 6 8 6 11 6 11 29 30 31 29 30 31 5 11 4 8 9 13 4 6 4 6 7 13 7 13 17 24 17 24 18 25 18 25 5 6 5 6 19 26 19 26 19 27 19 27 1 18 1 18 1 17 1 -6.0256 174.6255 172.8883 -6.4606 -65.7369 117.4899 115.2531 -61.52 -50.6652 68.3069 -171.4487 128.2776 -112.7503 7.4941 -178.3984 0.9783 0.4496 -179.93 0.0109 -179.4341 178.4886 -0.9564 60.4376 -58.8757 -179.1838 -117.8614 122.8253 2.5172 -179.5422 -0.1248 -0.8767 179.5051 -179.7778 -1.4845 -179.1341 0.5302 -0.7845 178.8798 -4.0115 177.5314 176.6718 -1.7854 -176.8842 3.5967 -0.1159 -179.635 176.7859 -4.2638 -0.0174 178.9329 2.4357 -176.9851 -179.2105 1.3687 0.127 179.784 179.6448 -0.6982 0.1358 179.6253 -178.8168 0.6727 179.9622 -0.0057 0.3061 -179.6618 179.9072 -0.1249 0.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.07199999999983 AuxInfo=1/0/N:20,12,17,18,14,15,19,10,11,13,9,16,1,8,5,6,4,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,20.1/rA:33BrO1NN2NN2N2NC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s3;s5s6s11;s10;s10;s4s6s8;s14;s15;s1s17s18;s5;s12;s12;s12;s14;s15;s17;s18;s5;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.278422 0.000000 6.134741 4.144429 0.000000 6.537412 4.712665 2.310942 0.000000 10.618967 2.621100 4.945915 4.169188 0.000000 8.947389 4.198951 4.221445 2.463780 2.344907 0.000000 9.065093 1.213873 2.930742 3.712890 2.923902 3.774500 0.000000 7.580444 6.262300 4.659616 2.350233 4.700238 2.356426 5.538995 0.000000 6.974892 3.562621 1.379912 1.377584 3.728578 2.847134 2.452016 3.607049 0.000000 4.680004 5.598452 1.455529 2.685444 6.194439 5.046364 4.385177 4.795771 2.467213 0.000000 8.417900 2.252912 2.513916 2.462611 2.445286 2.492963 1.385851 4.154175 1.451956 3.836387 0.000000 6.864879 3.837419 1.482910 3.720360 5.398810 5.265741 2.730775 6.061981 2.526037 2.481765 3.041642 0.000000 9.274744 2.823942 3.784627 2.807830 1.361494 1.378625 2.521328 3.596340 2.474220 4.930248 1.464309 4.495550 0.000000 4.171936 6.402256 2.478000 2.970553 6.737033 5.340503 5.218004 4.681520 3.151872 1.405225 4.529531 3.527400 5.438776 0.000000 4.171598 6.413396 2.463751 3.677155 7.124205 5.994546 5.226043 5.624622 3.502676 1.404955 4.791701 3.080873 5.889874 2.446199 0.000000 7.636578 4.903815 3.586819 1.384480 3.584536 1.380604 4.162627 1.377653 2.369016 4.067657 2.777331 4.888459 2.343714 4.222639 5.000086 0.000000 2.864975 7.777891 3.751664 4.093237 8.056818 6.491124 6.583763 5.433536 4.468490 2.418077 5.882313 4.691199 6.732233 1.396311 2.813619 5.255539 0.000000 2.864289 7.787734 3.743052 4.632312 8.383954 7.039737 6.590818 6.264933 4.723220 2.418813 6.087202 4.366118 7.102343 2.814596 1.396886 5.899023 2.439997 0.000000 1.910739 8.367701 4.224181 4.787766 8.779314 7.241920 7.154407 6.169436 5.096214 2.769275 6.529777 5.012119 7.450640 2.411278 2.410683 5.995168 1.397563 1.396944 0.000000 11.634961 3.999420 6.259664 5.097968 1.475963 2.787684 4.399475 4.964020 4.957724 7.406286 3.823027 6.834643 2.484131 7.839065 8.332764 4.168127 9.099434 9.528737 9.857633 0.000000 7.563688 3.463780 2.145919 4.119031 5.210612 5.355224 2.498437 6.389053 2.865835 3.222631 3.046983 1.106640 4.458362 4.437012 3.524948 5.153008 5.567023 4.873339 5.728039 6.653090 0.000000 7.578472 3.431906 2.141822 4.119811 5.206250 5.361563 2.460111 6.380401 2.857815 3.232794 3.031596 1.107862 4.455631 3.978189 4.059816 5.155017 5.214758 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7.137501 4.756801 7.104358 7.293955 7.647151 5.414950 6.885892 6.730489 7.968636 5.727152 4.429458 4.407458 5.845177 0.000000 6.761015 6.954452 4.672944 2.484456 5.575383 3.256059 6.050812 1.016981 3.845297 4.470832 4.693047 6.140324 4.371275 4.299568 5.134466 2.065873 4.829522 5.593633 5.442044 5.973987 6.490302 6.635545 6.660138 4.216479 5.628011 5.146987 6.361959 6.383906 5.755115 5.733301 7.073251 1.777307 0.000000 0.6928474 0.1013950 0.0911127 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= 219 220 220 220 220 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 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= 10585 NPrTT= 54072 LenC2= 9410 LenP2D= 30330. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 7.24D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 219 219 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -880.725653541414 -880.824336087394 -0.098682545979 -880.895323640824 -0.070987553430 -878.614803527957 2.280520112867 -880.687054099048 -2.072250571091 -880.951817627302 -0.264763528254 -880.917324281449 0.034493345854 -881.013678302793 -0.096354021344 -881.018229415470 -0.004551112677 -881.018941027760 -0.000711612290 -881.019059186072 -0.000118158312 -881.019065463911 -0.000006277839 -881.019066015188 -0.000000551277 -881.019066097345 -0.000000082157 -881.019066120189 -0.000000022844 -881.019066122077 -0.000000001888 -881.019066122294 -0.000000000216 -881.019066122322 -0.000000000028 -881.019066122 18 8.685446844982e+02 -4.974869244905e+03 1.762350521024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.14768811e-01 -7.56897264e-01 -5.77191219e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016576056 -0.009984547 -0.005243460 0.111907435 0.062586899 0.031883103 -0.006532972 0.005896958 0.006892680 0.011686062 -0.003677820 -0.005187759 0.018900091 0.001541274 -0.002417020 -0.001767450 0.000782520 -0.000068798 -0.110246480 -0.046776403 -0.018776733 0.000929143 0.004401272 0.008500278 -0.002255701 -0.011270090 -0.009901310 0.015683523 0.005634505 0.000792706 0.001912175 -0.010027975 -0.009290859 0.001940689 0.006668288 0.005131138 -0.003631625 -0.008896619 -0.006133432 0.004763231 0.002817995 -0.000446485 0.004522006 0.003490261 0.001469218 -0.004938814 0.013404205 0.010416466 -0.002142638 0.002067306 -0.011313612 -0.006017635 -0.005986499 0.008447369 0.001596170 0.000454415 0.001349199 -0.003301928 -0.005136009 -0.004434833 -0.000220486 0.002565250 -0.002977631 0.000794206 -0.003931751 0.002825158 -0.001743562 -0.005188534 -0.003825537 0.000577714 0.000981793 0.000094291 0.001698739 0.000335230 0.002703501 -0.001408893 -0.000342363 -0.001201452 -0.001469916 -0.001169741 0.000396945 -0.012707338 -0.004622025 -0.001870318 -0.000712076 0.000374069 0.002095499 -0.000200502 0.000695204 0.000084146 -0.001201838 0.001942942 0.002094234 0.009547910 0.000695241 -0.002413136 -0.009383183 -0.000325247 0.000326446 0.111907435 0.018917993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.038248820242 -881.038296704543 -0.000047884301 -881.038284653533 0.000012051010 -881.038297470687 -0.000012817155 -881.038298091253 -0.000000620566 -881.038298155304 -0.000000064050 -881.038298157631 -0.000000002327 -881.038298158299 -0.000000000668 -881.038298158366 -0.000000000067 -881.038298158308 0.000000000058 -881.038298158 10 8.680909289406e+02 -4.962753215697e+03 1.756474568422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761555 -14.061280 -14.057657 -14.028669 -14.026821 -13.995303 -13.994442 -10.017131 -10.005725 -9.995575 -9.971820 -9.965364 -9.945948 -9.931576 -9.930568 -9.930204 -9.929201 -9.928836 -9.927755 -0.980734 -0.936511 -0.901995 -0.876441 -0.828416 -0.808044 -0.799911 -0.757806 -0.744958 -0.701557 -0.681459 -0.667895 -0.659953 -0.612650 -0.586697 -0.575854 -0.566665 -0.550814 -0.521978 -0.506518 -0.477774 -0.472576 -0.445695 -0.441055 -0.433362 -0.426361 -0.422838 -0.416953 -0.405999 -0.400707 -0.393949 -0.388747 -0.380795 -0.370232 -0.357258 -0.352929 -0.351911 -0.337809 -0.334032 -0.316602 -0.304589 -0.297687 -0.287472 -0.267721 -0.260224 -0.248198 -0.234866 -0.219488 -0.209200 -0.207568 -0.200795 -0.158272 -0.107537 -0.061329 -0.058715 -0.052373 -0.035476 -0.018869 0.039872 0.045873 0.051681 0.061801 0.068809 0.079947 0.087024 0.090763 0.093687 0.095227 0.104970 0.108668 0.114673 0.130179 0.134914 0.138527 0.151906 0.162489 0.166089 0.175772 0.179157 0.180390 0.183348 0.193122 0.199495 0.209141 0.215180 0.221083 0.224243 0.232287 0.247535 0.251032 0.259345 0.272979 0.279384 0.284290 0.289629 0.297154 0.299958 0.312003 0.316466 0.320299 0.326372 0.330368 0.334191 0.340888 0.341723 0.349846 0.357246 0.367527 0.378544 0.389127 0.391347 0.393130 0.401313 0.404676 0.404754 0.415626 0.418897 0.432060 0.434050 0.436123 0.438452 0.444473 0.458519 0.462437 0.483782 0.490659 0.501822 0.518696 0.520657 0.532854 0.536188 0.550737 0.570902 0.575066 0.592331 0.601899 0.610345 0.626693 0.639502 0.641968 0.655014 0.678929 0.691590 0.705004 0.718229 0.728964 0.732698 0.761612 0.771359 0.784300 0.787869 0.813023 0.837503 0.843165 0.883438 0.900021 0.903289 0.912038 0.922480 0.935166 0.945885 0.954171 0.962700 0.989014 1.023480 1.035163 1.055166 1.064363 1.080688 1.103427 1.117000 1.118567 1.143966 1.152114 1.177467 1.199831 1.225426 1.231353 1.297512 1.336920 1.356532 1.402425 1.428855 1.441457 1.500027 1.523141 1.601619 1.668980 7.441581 22.280785 22.362168 22.446840 22.505766 22.543558 22.550048 22.565045 22.598105 22.611673 22.669431 22.693961 22.754858 31.443439 31.485335 31.500590 31.538449 31.559836 31.591415 41.512524 29.118291 22.047068 22.045762 22.045582 22.044597 22.044718 22.045189 15.958037 15.956720 15.955801 15.957491 15.956263 15.952435 15.954942 15.954883 15.956780 15.954476 15.958038 15.954394 2.426158 1.861932 1.885783 1.951109 1.904156 1.629575 1.869759 1.310262 1.697137 1.614282 1.537219 1.793152 1.623610 1.777058 1.705417 1.481398 1.727012 1.645351 1.348017 1.550732 1.413955 1.461770 1.347862 1.382522 1.728208 1.833275 1.362098 1.280441 1.581944 1.173379 1.244937 1.698347 1.139431 1.154533 1.472975 1.206766 1.102170 1.317491 1.312346 1.346149 1.538307 1.994232 1.026830 1.833920 0.758081 1.184413 1.245079 1.713644 1.921063 1.814643 1.771695 2.482377 2.206273 1.553486 1.404262 1.426982 1.909620 2.014412 0.296487 0.413855 0.537992 1.339700 1.534323 1.749375 1.551689 1.712633 1.379406 1.840691 1.292480 1.317969 1.570403 1.186612 1.769806 1.303552 1.944711 1.198352 1.768785 1.590800 1.558386 1.096631 1.375126 1.435051 1.974144 1.629421 1.245316 1.614742 1.318532 1.341027 1.743535 2.111106 1.405994 1.350956 1.497575 1.542685 1.583554 1.444362 1.795161 1.694184 2.171410 1.799252 1.876228 1.715360 1.520537 1.570104 1.428700 1.723047 2.190622 1.927589 1.945064 2.584707 2.312124 1.653635 1.676747 1.772331 1.836891 2.187672 2.195864 2.042901 2.066126 1.984439 1.606811 2.065011 2.098324 1.352669 1.711109 2.158841 2.457978 2.428055 2.094107 2.218779 2.607852 2.801826 2.206066 2.183298 2.732285 3.150835 2.659790 2.329485 2.111833 2.218176 2.103079 2.064334 2.111860 2.276230 2.326864 2.488764 2.328154 2.380899 2.361502 2.262779 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0.07827 -0.11987 -0.24531 0.16639 -0.43365 0.07087 0.29871 0.00266 -0.08162 -0.08514 0.06018 -0.03779 -0.25722 -0.09647 -0.06306 -0.05837 0.29876 -0.06029 0.64693 -0.33049 0.59975 0.26932 -0.31644 0.27732 0.06323 -0.20300 -0.35784 -0.30025 0.01306 -0.04736 -0.02366 -0.01843 0.04102 -0.00007 -0.01510 -0.02113 -0.00804 -0.00823 0.00459 -0.01065 0.02157 -0.00041 -0.01284 -0.00467 -0.01136 -0.00491 -0.01187 -0.03544 0.00000 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21417 0.78347 1.06033 1.26393 1.33480 0.29096 0.47052 0.51139 0.01271 0.01962 0.02693 1.13269 0.85901 0.97710 0.94922 1.02464 1.14982 1.12453 0.25698 0.42608 0.44197 1.15913 0.83105 0.81133 0.76731 0.94941 1.06352 1.07210 0.09875 0.24127 0.25256 1.15959 0.83044 0.87114 0.73473 1.06130 0.97192 0.94464 0.19407 0.16773 0.19095 1.15919 0.83104 0.82779 0.74302 0.94932 1.06453 1.08555 0.08354 0.27511 0.34206 1.15963 0.83044 0.87557 0.72977 1.04850 0.94655 0.97375 0.17229 0.11574 0.24627 1.16019 0.82974 0.92872 0.81172 1.02778 0.87843 0.85554 0.12574 0.15434 0.23504 1.15908 0.83132 0.82611 0.72560 1.01221 1.04031 1.09829 0.18806 0.30469 0.39059 1.17443 0.81402 0.77627 0.29300 0.87451 0.85089 0.81199 0.02251 0.06372 0.10706 1.17439 0.81401 0.76343 0.34993 0.80456 0.83018 0.92793 -0.04136 0.03846 -0.13916 1.17422 0.81396 0.74831 0.41314 0.88555 0.86156 0.87582 0.06414 0.09581 0.19704 1.17428 0.81426 0.73883 0.71111 0.96197 0.86983 0.84850 0.18693 0.15150 0.16473 1.17444 0.81400 0.77859 0.26779 0.88537 0.84094 0.81641 0.02853 0.04714 0.12289 1.17440 0.81401 0.75832 0.52933 0.87306 0.82320 0.91245 0.10778 0.21553 0.11781 1.17438 0.81404 0.75381 0.54219 0.87356 0.81208 0.93079 0.10451 0.15109 0.20237 1.17445 0.81429 0.78686 0.22944 0.88877 0.83268 0.80764 0.31083 0.06837 0.12463 1.17439 0.81409 0.75526 0.52549 0.87026 0.81407 0.93184 0.02681 0.10336 0.15469 1.17439 0.81409 0.75518 0.52252 0.87812 0.83460 0.90282 0.07244 0.19469 0.01921 1.17454 0.81402 0.74887 0.67063 0.77581 0.82327 0.92170 0.06863 0.17540 0.05757 1.17424 0.81442 0.73561 0.68911 0.80774 0.94946 0.93258 0.12342 0.20057 0.19526 0.50879 0.23418 0.50736 0.22626 0.51366 0.26104 0.51305 0.22949 0.51288 0.23403 0.51208 0.23601 0.51203 0.23594 0.45206 0.19639 0.50819 0.24642 0.50819 0.24509 0.51198 0.26706 0.48809 0.17824 0.48723 0.17514 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.011165 -0.342032 -0.246441 -0.126510 -0.361143 -0.098488 -0.007236 -0.576250 0.211612 0.477648 -0.129541 -0.621951 0.223898 -0.325894 -0.358822 -0.037959 -0.170262 -0.168070 -0.230429 -0.622421 0.257033 0.266379 0.225304 0.257460 0.253091 0.251904 0.252029 0.351549 0.245387 0.246723 0.220966 0.333667 0.337635 0.00000 2.95367554e-01 -1.01793471e+00 -6.53665142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7507 -2.5873 -1.6615 3.1652 -123.6745 -131.0377 -118.0838 -11.0686 -11.1814 -2.9940 0.5908 -6.7724 6.1815 -11.0686 -11.1814 -2.9940 276.7788 58.9083 -13.7307 35.7850 45.6621 -7.2542 16.7581 3.8581 -37.8683 2.0028 -8306.7117 -1918.8276 -1007.8168 -1133.5030 -263.0286 -1332.5338 -425.1087 -231.9035 -410.9774 -1782.4044 -1566.7938 -464.5728 -194.2527 -190.5769 -447.8085 0 -881.0382982 6.233E-9 2.412E-5 0.4392595,-5.0350834,4.5958239,-8.2292483,-8.3131088,-2.2259907 C01 [X(C12H13Br1N6O1)] 0.2953676 -1.0179347 -0.6536651 @ -0.000007122 -0.000005121 -0.000000947 -0.000010297 -0.000024795 -0.000003338 0.000098326 0.000004855 0.000060343 0.000001125 -0.000034658 -0.000045448 0.000004393 0.000032041 0.000003504 0.000056859 -0.000002171 0.000011135 -0.000018327 0.000037914 0.000001507 0.000004101 -0.000010095 0.000011007 -0.000039626 0.000029709 0.000072199 -0.000045897 -0.000020593 -0.000019290 0.000048930 -0.000041955 -0.000021403 0.000013710 -0.000030245 -0.000004210 -0.000048309 0.000040202 -0.000033053 0.000003704 0.000030977 0.000027944 0.000025291 -0.000015550 0.000003998 -0.000055191 0.000004968 -0.000005531 -0.000020481 -0.000004758 -0.000014023 -0.000004140 -0.000009315 0.000005101 0.000017448 -0.000000839 -0.000000198 -0.000010265 0.000004624 0.000011036 -0.000012513 0.000000159 -0.000029173 -0.000013519 0.000024280 0.000004942 -0.000020662 -0.000009763 -0.000006864 0.000005594 0.000001673 -0.000002434 0.000012170 0.000007404 0.000000336 -0.000001995 -0.000005205 0.000000051 0.000001045 -0.000008583 0.000001187 0.000014746 -0.000039704 -0.000003313 -0.000003089 0.000002551 -0.000003821 0.000003822 0.000005461 -0.000002861 -0.000006694 0.000010382 -0.000006166 0.000008692 0.000016016 -0.000004104 -0.000001826 0.000010135 -0.000008113 324.07199999999983 AuxInfo=1/0/N:20,12,17,18,14,15,19,10,11,13,9,16,1,8,5,6,4,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,20.1/rA:33BrO1NN2NN2N2NC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s3;s5s6s11;s10;s10;s4s6s8;s14;s15;s1s17s18;s5;s12;s12;s12;s14;s15;s17;s18;s5;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251468 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13BrN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.07199999999983 0 1 AuxInfo=1/0/N:20,12,17,18,14,15,19,10,11,13,9,16,1,8,5,6,4,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,20.1/rA:33BrO1NN2NN2N2NC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s3;s5s6s11;s10;s10;s4s6s8;s14;s15;s1s17s18;s5;s12;s12;s12;s14;s15;s17;s18;s5;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24085.inp" -scrdir="/scratch/" chk=000251468-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251468 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 14 14 14 14 14 14 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 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000118 0.000038 0.083370 0.029845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.439413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1457.1494562864 227 527 227 71 71 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 0 324.07199999999983 AuxInfo=1/0/N:20,12,17,18,14,15,19,10,11,13,9,16,1,8,5,6,4,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,20.1/rA:33BrO1NN2NN2N2NC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s3;s5s6s11;s10;s10;s4s6s8;s14;s15;s1s17s18;s5;s12;s12;s12;s14;s15;s17;s18;s5;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.471683 0.000000 6.228684 4.261456 0.000000 6.613235 4.784752 2.322651 0.000000 10.680519 2.574438 4.944068 4.153561 0.000000 9.007074 4.224821 4.235577 2.458198 2.345253 0.000000 9.144134 1.332420 2.930604 3.707971 2.923486 3.785637 0.000000 7.612939 6.279987 4.642463 2.321531 4.674910 2.330729 5.513108 0.000000 7.044141 3.670144 1.385865 1.364954 3.729737 2.854217 2.464356 3.572094 0.000000 4.776284 5.705458 1.453711 2.674969 6.174587 5.034568 4.375945 4.755566 2.446686 0.000000 8.497628 2.328955 2.521810 2.456796 2.435455 2.498904 1.389190 4.126110 1.465179 3.827896 0.000000 6.965977 3.989539 1.486339 3.733894 5.413266 5.289813 2.759091 6.046136 2.548055 2.493540 3.068350 0.000000 9.342957 2.861033 3.800800 2.794918 1.358668 1.365429 2.546572 3.555402 2.487740 4.921974 1.478348 4.531040 0.000000 4.246176 6.436172 2.491817 3.008011 6.690748 5.336396 5.149346 4.715705 3.136518 1.414315 4.495449 3.555308 5.413784 0.000000 4.246132 6.619555 2.477784 3.654902 7.161340 6.001918 5.306908 5.543000 3.510729 1.413581 4.840055 3.096277 5.925568 2.445526 0.000000 7.695530 4.931133 3.581047 1.369026 3.562342 1.369537 4.142619 1.371382 2.346091 4.041866 2.754975 4.885215 2.310857 4.237987 4.968403 0.000000 2.926316 7.839558 3.783212 4.135884 8.027677 6.495702 6.543698 5.469431 4.470484 2.451006 5.870814 4.734400 6.721901 1.410506 2.828349 5.279353 0.000000 2.924833 7.994548 3.777100 4.634325 8.429678 7.059594 6.672022 6.204747 4.745631 2.453990 6.143596 4.400397 7.146521 2.831630 1.413138 5.889067 2.459842 0.000000 1.964619 8.509925 4.264237 4.813483 8.792982 7.257234 7.181610 6.156743 5.113793 2.811666 6.558514 5.059222 7.472112 2.432415 2.430569 6.005417 1.411431 1.408936 0.000000 11.710037 3.907575 6.265212 5.103101 1.464632 2.811398 4.386149 4.980054 4.967301 7.397233 3.814463 6.845364 2.479569 7.812567 8.374014 4.179808 9.089107 9.582395 9.885062 0.000000 7.764129 3.568433 2.146642 4.076350 5.131768 5.291050 2.491959 6.294086 2.836915 3.284347 3.000109 1.101383 4.405389 4.487988 3.655438 5.072996 5.661042 5.025277 5.864629 6.562086 0.000000 7.572320 3.632003 2.146313 4.199949 5.331359 5.492842 2.532972 6.461585 2.942965 3.187612 3.143134 1.101641 4.599359 3.931340 4.012938 5.243215 5.163429 5.228031 5.692873 6.779423 1.769312 0.000000 6.370497 5.049205 2.100616 4.405067 6.499288 6.228014 3.850723 6.712539 3.403326 2.475176 4.128541 1.101354 5.570504 3.535171 2.685599 5.667279 4.467680 3.828419 4.569596 7.921547 1.806467 1.802063 0.000000 5.100018 6.080776 2.714160 2.914865 6.230935 4.944436 4.879710 4.492875 3.031936 2.174344 4.204608 3.784110 5.012819 1.093606 3.435088 3.966773 2.173818 3.925216 3.426266 7.303585 4.736115 3.892437 3.993843 0.000000 5.098917 6.424354 2.695843 4.014849 7.098043 6.147612 5.174650 5.930332 3.689215 2.176990 4.837216 2.993003 5.950727 3.437898 1.095189 5.255462 3.923423 2.174248 3.423948 8.332753 3.233448 4.046555 2.576510 4.339280 0.000000 3.028582 8.521178 4.666680 4.783489 8.595743 6.995208 7.267020 5.826697 5.221837 3.443074 6.562389 5.627583 7.309199 2.177970 3.921911 5.783290 1.093573 3.449451 2.181479 9.581864 6.600871 5.919320 5.401190 2.508762 5.016992 0.000000 3.029256 8.769994 4.656204 5.527206 9.246409 7.896180 7.468540 7.001605 5.631090 3.445537 6.986404 5.126464 7.984796 3.925087 2.180654 6.737869 3.450555 1.093472 2.180408 10.391344 5.616832 6.020596 4.451619 5.018665 2.507752 4.352626 0.000000 10.974572 1.682896 4.957490 4.658221 1.051495 3.250589 2.426387 5.543463 3.936872 6.309672 2.487311 5.133430 2.014330 6.915840 7.279062 4.325032 8.300246 8.610270 9.041959 2.233938 4.762292 4.929354 6.230712 6.471994 7.144899 8.910370 9.412350 0.000000 11.676675 4.537030 6.537104 5.166622 2.129324 2.824866 4.898438 4.756533 5.204545 7.560463 4.199591 7.249084 2.821840 7.777285 8.637040 4.129594 9.005428 9.765320 9.912767 1.105167 7.120805 7.121972 8.311867 7.156686 8.730323 9.380092 10.634488 2.947670 0.000000 11.724401 4.577845 6.512125 5.148587 2.126854 2.802208 4.922870 4.738596 5.188718 7.558838 4.196061 7.188536 2.809118 8.041634 8.408994 4.111155 9.253892 9.580523 9.945127 1.104738 6.840997 7.282493 8.225457 7.640600 8.309462 9.786781 10.320716 2.967967 1.779880 0.000000 12.687123 4.043574 7.038498 6.094622 2.094807 3.886214 4.814356 6.081246 5.811321 8.257443 4.525894 7.444332 3.360509 8.719696 9.227290 5.248212 10.033547 10.483755 10.829875 1.101689 7.077376 7.292116 8.537243 8.193842 9.125813 10.538168 11.281224 2.416747 1.801001 1.800972 0.000000 8.527479 6.696259 5.565324 3.249527 4.759975 2.500222 6.094179 1.016709 4.402434 5.760541 4.716705 6.925186 3.854928 5.705165 6.542083 2.066816 6.438762 7.198766 7.137501 4.756800 7.104358 7.293955 7.647151 5.414950 6.885892 6.730489 7.968637 5.727152 4.429458 4.407458 5.845177 0.000000 6.761015 6.954452 4.672944 2.484456 5.575382 3.256059 6.050812 1.016981 3.845296 4.470832 4.693047 6.140323 4.371275 4.299568 5.134465 2.065872 4.829521 5.593632 5.442044 5.973986 6.490302 6.635544 6.660138 4.216479 5.628011 5.146987 6.361959 6.383905 5.755115 5.733301 7.073251 1.777308 0.000000 C12H13BrN6O 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 0 324.07199999999983 AuxInfo=1/0/N:20,12,17,18,14,15,19,10,11,13,9,16,1,8,5,6,4,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,20.1/rA:33BrO1NN2NN2N2NC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;;s3s4;s3;s7s9;s3;s5s6s11;s10;s10;s4s6s8;s14;s15;s1s17s18;s5;s12;s12;s12;s14;s15;s17;s18;s5;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6928475 0.1013950 0.0911128 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= 10585 NPrTT= 54072 LenC2= 9410 LenP2D= 30330. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 7.24D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -880.740313213829 -880.824563564140 -0.084250350311 -880.807525529967 0.017038034173 -879.066386149695 1.741139380271 -880.731872345605 -1.665486195910 -880.951766127593 -0.219893781988 -880.992137524751 -0.040371397158 -881.034421542677 -0.042284017926 -881.037790178241 -0.003368635564 -881.038147231340 -0.000357053099 -881.038243526670 -0.000096295330 -881.038255688534 -0.000012161864 -881.038256333673 -0.000000645139 -881.038256386634 -0.000000052961 -881.038256392985 -0.000000006351 -881.038256393680 -0.000000000695 -881.038256393813 -0.000000000133 -881.038256393855 -0.000000000042 -881.038256394 18 8.680911707141e+02 -4.962753796953e+03 1.756474913559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950742. IVT= 176299 IEndB= 176299 NGot= 939524096 MDV= 604499417 LenX= 604499417 LenY= 604447447 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= 25878 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= 939523535 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784518. 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= 25878 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. 101 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 8.55D+02 1.60D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 4.12D+02 4.05D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.55D+00 1.85D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.76D-03 3.88D-03. 83 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.44D-07 6.03D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.86D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.80D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.529 17.515 196.350 8.187 -6.146 115.037 605.789 109.476 460.228 29.880 -11.536 218.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2753.500S Fri Feb 9 07:04:00 2018 -18.76155 -14.06128 -14.05766 -14.02868 -14.02681 -13.99530 -13.99445 -10.01713 -10.00572 -9.99557 -9.97181 -9.96535 -9.94594 -9.93156 -9.93056 -9.93021 -9.92919 -9.92883 -9.92775 -0.98073 -0.93651 -0.90199 -0.87644 -0.82842 -0.80804 -0.79991 -0.75780 -0.74495 -0.70155 -0.68146 -0.66790 -0.65995 -0.61265 -0.58670 -0.57585 -0.56666 -0.55081 -0.52198 -0.50652 -0.47777 -0.47258 -0.44569 -0.44105 -0.43336 -0.42636 -0.42284 -0.41695 -0.40600 -0.40071 -0.39395 -0.38874 -0.38080 -0.37023 -0.35726 -0.35292 -0.35190 -0.33781 -0.33403 -0.31660 -0.30459 -0.29768 -0.28747 -0.26772 -0.26022 -0.24820 -0.23487 -0.21949 -0.20920 -0.20756 -0.20079 -0.15827 -0.10753 -0.06132 -0.05871 -0.05237 -0.03547 -0.01886 0.03987 0.04586 0.05168 0.06180 0.06881 0.07995 0.08703 0.09076 0.09368 0.09523 0.10497 0.10866 0.11467 0.13019 0.13492 0.13853 0.15192 0.16250 0.16611 0.17578 0.17916 0.18040 0.18336 0.19313 0.19950 0.20914 0.21518 0.22109 0.22427 0.23229 0.24755 0.25104 0.25935 0.27299 0.27937 0.28431 0.28963 0.29724 0.29998 0.31205 0.31650 0.32033 0.32639 0.33039 0.33417 0.34089 0.34171 0.34984 0.35725 0.36755 0.37854 0.38913 0.39135 0.39313 0.40134 0.40466 0.40478 0.41564 0.41892 0.43207 0.43403 0.43612 0.43849 0.44449 0.45855 0.46244 0.48381 0.49068 0.50180 0.51871 0.52066 0.53284 0.53621 0.55074 0.57091 0.57505 0.59235 0.60192 0.61035 0.62670 0.63951 0.64195 0.65498 0.67892 0.69160 0.70499 0.71823 0.72897 0.73271 0.76166 0.77137 0.78428 0.78789 0.81299 0.83750 0.84317 0.88348 0.90002 0.90331 0.91202 0.92248 0.93517 0.94588 0.95417 0.96270 0.98907 1.02349 1.03517 1.05517 1.06438 1.08070 1.10345 1.11700 1.11858 1.14397 1.15212 1.17748 1.19987 1.22542 1.23137 1.29752 1.33692 1.35654 1.40243 1.42888 1.44149 1.50003 1.52315 1.60163 1.66900 7.44158 22.28079 22.36217 22.44683 22.50577 22.54356 22.55005 22.56505 22.59810 22.61168 22.66944 22.69396 22.75487 31.44343 31.48534 31.50060 31.53845 31.55984 31.59142 41.51253 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.011176 -0.342043 -0.246683 -0.126640 -0.361091 -0.098424 -0.007203 -0.576159 0.211982 0.477837 -0.129696 -0.621992 0.223875 -0.325947 -0.358888 -0.038050 -0.170265 -0.168115 -0.230447 -0.622371 0.257069 0.266399 0.225313 0.257425 0.253136 0.251906 0.252050 0.351525 0.245370 0.246706 0.220948 0.333668 0.337629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N N N N N C C C C C C C C C C C C 0.011176 -0.342043 -0.246683 -0.126640 -0.009566 -0.098424 -0.007203 0.095138 0.211982 0.477837 -0.129696 0.126789 0.223875 -0.068522 -0.105752 -0.038050 0.081641 0.083935 -0.230447 0.090652 0.00000 1.10058315e-01 1.21465121e+00 2.51401448e-01 3.41529452e+02 1.75149628e+01 1.96350382e+02 8.18698092e+00 -6.14611096e+00 1.15036867e+02 -9.7082 -3.1423 0.0004 0.0006 0.0008 1.0871 18.8389 24.9575 34.0897 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 18.6191 24.7965 34.0812 45.3263 83.6400 104.2195 125.6429 135.9291 158.0289 169.5777 185.1125 195.6442 210.8341 245.7302 257.7814 265.7251 293.0206 322.3922 358.5640 391.8733 400.1171 405.8255 408.5451 435.7057 462.2358 505.3917 521.6348 563.3548 568.3239 584.8724 621.8576 633.0849 671.9512 694.5720 716.1504 718.7245 764.2010 778.6641 796.2409 823.6181 833.1103 918.1015 949.6040 964.2024 968.6781 969.9045 993.8236 1034.0768 1058.0846 1094.5349 1104.5852 1108.0636 1112.0113 1119.7002 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