Gaussian 09 GINC-KIMIK2033 CBGUSER 000178442 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.12359999999984 0 1 AuxInfo=1/0/N:18,14,19,9,17,15,16,13,10,8,12,11,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,18.1/rA:32BrSO1NN2N2N2C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;;s3s8s9;s2s4s5;s1s5s8;s6s9;s4;s7s13;s6;s7s16;s16;s2;s9;s9;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7472.inp" -scrdir="/scratch/" chk=000178442.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178442 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 79 32 16 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 31.9720718 15.9949146 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 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 13 14 14 14 15 16 16 17 18 18 18 19 19 19 12 11 19 10 8 11 14 11 12 13 16 15 17 10 12 10 13 20 21 15 22 23 24 25 17 18 26 27 28 29 30 31 32 1.8844 1.7299 1.8265 1.2328 1.3413 1.3673 1.4471 1.3145 1.3723 1.3478 1.3477 1.3478 1.348 1.4737 1.3471 1.5343 1.4887 1.0962 1.0968 1.3776 1.0929 1.0918 1.0929 1.0837 1.3776 1.4887 1.0836 1.0946 1.0945 1.095 1.0933 1.0929 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 8 8 11 11 13 15 4 4 10 10 10 10 13 13 20 3 3 8 2 2 4 1 1 5 6 6 9 4 4 4 22 22 23 7 7 13 6 6 17 7 7 16 16 16 16 27 27 28 2 2 2 30 30 31 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 14 14 12 16 17 10 12 12 13 20 21 20 21 21 8 9 9 4 5 5 5 8 8 9 15 15 22 23 24 23 24 24 13 25 25 17 18 18 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.3396 105.8959 126.8141 127.29 104.7636 116.0708 116.0637 123.8008 107.8308 128.3683 114.0867 107.5067 109.2435 109.1378 109.7099 106.8914 122.0356 119.3788 118.5855 122.6432 125.5603 111.7961 122.3736 127.9128 109.7135 117.5158 121.9656 120.5186 108.1975 110.4181 109.1313 110.0459 110.8362 108.2119 121.9678 115.5294 122.5026 121.9675 117.5242 120.5083 121.9645 115.624 122.4115 110.3794 110.3743 111.0272 109.0563 107.9612 107.9625 110.1784 109.0911 110.1797 108.8727 109.6083 108.8801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 11 11 14 14 8 8 14 14 8 8 8 11 11 11 12 12 11 11 16 16 13 13 17 17 15 15 4 4 12 12 4 4 10 10 13 13 20 20 21 21 10 10 20 20 21 21 6 6 9 9 6 6 18 18 6 6 6 17 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 16 16 16 16 16 16 11 11 19 19 19 8 8 8 8 11 11 11 11 14 14 14 14 14 14 11 11 12 12 13 13 16 16 15 15 17 17 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 4 5 30 31 32 10 12 10 12 2 5 2 5 22 23 24 22 23 24 2 4 1 8 9 15 17 18 13 25 16 26 3 9 3 9 1 5 1 5 3 8 3 8 3 8 6 15 6 15 6 15 7 25 7 25 7 26 7 26 27 28 29 27 28 29 179.7522 -0.0032 -60.5341 -179.9976 60.5289 -179.9328 -0.0187 0.1114 -179.9745 -179.7912 -0.0055 0.1643 179.95 -105.2433 15.2463 134.0698 74.8102 -164.7003 -45.8768 179.8047 0.0265 179.9118 -0.0381 -179.9776 -0.0089 0.0075 179.9823 0.009 179.851 -0.0104 -179.9949 59.8927 -120.0512 -120.0029 60.0532 -179.9104 0.0359 -0.0015 179.9448 -32.3248 147.6207 88.844 -91.2105 -155.5098 24.4357 90.0045 -89.9646 -30.255 149.7758 -147.0639 32.9669 0.0007 -179.8303 179.9684 0.1375 0.0022 179.9856 -179.9718 0.0116 119.7386 -119.6303 0.0532 -60.2863 60.3448 -179.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 10296 NPrTT= 51462 LenC2= 8801 LenP2D= 28080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.11D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00142 0.00236 0.00500 0.00918 0.01016 0.01178 0.01303 0.01695 0.01750 0.01985 0.02170 0.02311 0.02380 0.02383 0.02384 0.02398 0.02629 0.02747 0.03379 0.04065 0.05053 0.06433 0.07300 0.07450 0.07731 0.07778 0.09997 0.10135 0.10415 0.13075 0.15243 0.15911 0.15975 0.15999 0.16002 0.16010 0.16029 0.16031 0.16047 0.16139 0.16300 0.19164 0.21501 0.22142 0.23309 0.23439 0.23905 0.24606 0.24840 0.25000 0.25001 0.25047 0.25116 0.25371 0.25653 0.26486 0.28944 0.30216 0.31210 0.33636 0.33749 0.34024 0.34162 0.34257 0.34291 0.34337 0.34440 0.34450 0.34499 0.34528 0.34566 0.34808 0.35561 0.35656 0.37911 0.39109 0.44082 0.45584 0.48581 0.49687 0.51247 0.51496 0.54107 0.54609 0.55535 0.57210 0.61795 0.63777 0.89722 RFO step: Lambda=-1.96814316D-07. 1 2 3 0.00190427 0.00000212 0.00000000 0.00000165 0.00000055 0.00000055 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.64621 3.39615 3.56332 2.40873 2.70864 2.60680 2.79353 2.56851 2.59392 2.58808 2.59183 2.57921 2.57861 2.77888 2.68832 2.90794 2.85889 2.08589 2.09498 2.67989 2.08744 2.07357 2.08678 2.06635 2.68576 2.85650 2.07037 2.08969 2.08938 2.08063 2.07514 2.07945 2.07492 1.71644 1.87138 2.25398 2.15704 1.82707 2.05686 2.03256 2.14996 1.79757 2.33532 1.97999 1.92046 1.88707 1.88538 1.93206 1.85498 2.12217 2.10102 2.05998 2.13510 2.18511 1.96294 2.05614 2.26106 1.96576 2.03294 2.11006 2.14018 1.91848 1.89555 1.90490 1.91598 1.90514 1.92375 2.13000 2.03599 2.11714 2.09702 2.05494 2.13123 2.13980 2.03210 2.11128 1.94374 1.94306 1.91032 1.87162 1.89653 1.89723 1.90979 1.83514 1.90771 1.94257 1.92340 1.94294 3.11549 -0.03556 -1.07026 3.12488 1.03746 3.12444 0.00742 -0.05937 3.10680 3.12249 -0.01074 0.02019 -3.11303 -1.90079 0.19565 2.29346 1.19239 -2.99435 -0.89654 -3.12382 0.00912 -3.12456 -0.00401 3.12973 -0.00791 -0.00124 3.14045 -0.00733 3.12340 -0.00207 3.14093 -0.08859 3.05793 3.01983 -0.11683 3.11530 -0.00215 0.00221 -3.11525 0.16219 -2.98427 2.27647 -0.86999 -1.98772 1.14900 2.02394 -1.12168 -0.10994 3.02764 -2.13425 1.00332 0.01276 -3.11746 -3.12464 0.02832 0.00653 -3.13652 -3.13516 0.00497 2.08449 -2.11081 -0.01294 -1.05701 1.03088 3.12875 -0.00001 0.00009 0.00001 -0.00008 -0.00009 0.00001 -0.00004 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00007 0.00006 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00002 -0.00005 -0.00001 0.00006 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00031 -0.00004 -0.00016 0.00005 0.00006 0.00004 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00008 0.00005 -0.00007 0.00000 -0.00013 0.00007 0.00010 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00003 0.00006 0.00003 -0.00008 -0.00011 0.00033 -0.00029 0.00002 -0.00015 0.00023 -0.00004 -0.00013 0.00017 -0.00004 0.00005 -0.00001 -0.00011 0.00013 -0.00002 -0.00005 -0.00004 0.00009 -0.00001 0.00000 -0.00004 -0.00008 0.00000 0.00013 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00009 0.00011 0.00018 -0.00012 -0.00013 -0.00011 -0.00030 -0.00006 0.00069 0.00072 0.00070 0.00017 0.00001 0.00187 0.00172 0.00013 -0.00008 -0.00146 -0.00167 -0.00099 -0.00109 -0.00096 0.00097 0.00086 0.00100 -0.00011 0.00012 -0.00016 -0.00011 0.00018 0.00006 -0.00001 0.00005 0.00002 0.00000 0.00003 -0.00004 0.00005 0.00003 0.00026 0.00025 0.00011 0.00006 -0.00007 -0.00012 0.00145 0.00146 0.00163 0.00165 0.00192 0.00194 -0.00176 -0.00164 -0.00212 -0.00200 -0.00232 -0.00220 -0.00007 -0.00005 -0.00019 -0.00017 -0.00003 0.00004 -0.00010 -0.00003 0.00004 -0.00002 0.00001 0.00010 0.00005 0.00007 -0.00008 0.00022 0.00003 -0.00005 -0.00013 0.00004 -0.00007 -0.00012 0.00005 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 0.00016 0.00018 -0.00003 -0.00006 0.00002 -0.00003 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00004 0.00005 0.00004 0.00000 0.00004 0.00009 0.00004 0.00007 -0.00009 0.00012 -0.00003 0.00002 -0.00025 -0.00007 0.00023 -0.00009 0.00009 0.00000 -0.00009 0.00006 0.00003 0.00021 -0.00015 -0.00006 -0.00017 -0.00003 0.00019 -0.00004 0.00012 0.00011 0.00004 0.00000 -0.00024 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00066 0.00045 0.00076 0.00076 0.00077 0.00070 -0.00016 0.00179 0.00093 0.00035 0.00054 -0.00066 -0.00047 -0.00339 -0.00328 -0.00343 -0.00214 -0.00204 -0.00218 -0.00049 -0.00068 0.00025 0.00058 -0.00035 0.00017 -0.00017 -0.00033 -0.00001 0.00014 0.00001 0.00003 0.00133 0.00097 0.00250 0.00214 0.00012 -0.00027 -0.00088 -0.00127 -0.00218 -0.00182 -0.00244 -0.00208 -0.00217 -0.00182 0.00111 0.00059 0.00125 0.00073 0.00116 0.00064 -0.00008 -0.00024 0.00047 0.00031 0.00008 0.00006 0.00025 0.00023 -0.00040 -0.00043 -0.00039 -0.00057 -0.00060 -0.00056 -0.00005 0.00027 -0.00028 -0.00010 -0.00029 0.00009 -0.00001 -0.00008 0.00009 0.00005 0.00002 -0.00002 -0.00003 0.00007 0.00000 0.00009 0.00018 -0.00016 0.00001 0.00012 -0.00003 -0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00007 -0.00001 0.00009 0.00003 -0.00003 0.00007 0.00012 0.00010 0.00010 -0.00017 0.00001 0.00030 -0.00027 -0.00024 -0.00023 0.00046 -0.00013 -0.00004 0.00017 -0.00013 0.00011 0.00002 0.00010 -0.00002 -0.00007 -0.00022 -0.00007 0.00029 -0.00005 0.00012 0.00007 -0.00004 0.00000 -0.00010 -0.00006 0.00004 0.00002 -0.00001 -0.00005 0.00006 -0.00005 -0.00001 0.00006 -0.00004 0.00001 -0.00001 -0.00005 0.00004 0.00005 0.00005 0.00015 0.00018 -0.00011 -0.00011 -0.00014 0.00036 0.00039 0.00146 0.00148 0.00146 0.00087 -0.00014 0.00367 0.00265 0.00048 0.00046 -0.00212 -0.00215 -0.00437 -0.00437 -0.00439 -0.00117 -0.00117 -0.00119 -0.00060 -0.00057 0.00009 0.00047 -0.00016 0.00023 -0.00018 -0.00028 0.00001 0.00014 0.00004 -0.00001 0.00138 0.00101 0.00276 0.00238 0.00023 -0.00021 -0.00095 -0.00139 -0.00073 -0.00036 -0.00081 -0.00044 -0.00025 0.00012 -0.00065 -0.00105 -0.00087 -0.00127 -0.00116 -0.00156 -0.00015 -0.00029 0.00027 0.00014 0.00005 0.00009 0.00015 0.00019 -0.00037 -0.00045 -0.00039 -0.00046 -0.00055 -0.00048 3.64616 3.39642 3.56304 2.40863 2.70835 2.60688 2.79351 2.56843 2.59401 2.58813 2.59185 2.57919 2.57858 2.77895 2.68832 2.90803 2.85907 2.08573 2.09499 2.68000 2.08741 2.07355 2.08679 2.06631 2.68574 2.85649 2.07038 2.08970 2.08937 2.08062 2.07516 2.07946 2.07495 1.71637 1.87136 2.25407 2.15706 1.82704 2.05693 2.03268 2.15006 1.79767 2.33514 1.98000 1.92076 1.88680 1.88514 1.93183 1.85544 2.12204 2.10098 2.06016 2.13497 2.18522 1.96297 2.05623 2.26104 1.96568 2.03272 2.10999 2.14047 1.91844 1.89567 1.90497 1.91595 1.90514 1.92365 2.12994 2.03603 2.11716 2.09701 2.05489 2.13129 2.13975 2.03209 2.11135 1.94370 1.94307 1.91031 1.87158 1.89657 1.89729 1.90984 1.83528 1.90789 1.94246 1.92329 1.94280 3.11585 -0.03517 -1.06880 3.12636 1.03893 3.12531 0.00728 -0.05570 3.10945 3.12297 -0.01028 0.01808 -3.11518 -1.90517 0.19128 2.28907 1.19122 -2.99552 -0.89773 -3.12442 0.00855 -3.12448 -0.00354 3.12957 -0.00768 -0.00142 3.14018 -0.00732 3.12354 -0.00203 3.14092 -0.08720 3.05894 3.02259 -0.11445 3.11554 -0.00236 0.00125 -3.11664 0.16146 -2.98462 2.27566 -0.87042 -1.98797 1.14913 2.02329 -1.12273 -0.11081 3.02636 -2.13541 1.00176 0.01261 -3.11775 -3.12437 0.02846 0.00658 -3.13643 -3.13501 0.00516 2.08412 -2.11126 -0.01332 -1.05747 1.03033 3.12827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.009887 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.805387e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 13 14 14 14 15 16 16 17 18 18 18 19 19 19 12 11 19 10 8 11 14 11 12 13 16 15 17 10 12 10 13 20 21 15 22 23 24 25 17 18 26 27 28 29 30 31 32 1.9295 1.7972 1.8856 1.2746 1.4334 1.3795 1.4783 1.3592 1.3726 1.3696 1.3715 1.3649 1.3645 1.4705 1.4226 1.5388 1.5129 1.1038 1.1086 1.4181 1.1046 1.0973 1.1043 1.0935 1.4212 1.5116 1.0956 1.1058 1.1057 1.101 1.0981 1.1004 1.098 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 8 8 11 11 13 15 4 4 10 10 10 10 13 13 20 3 3 8 2 2 4 1 1 5 6 6 9 4 4 4 22 22 23 7 7 13 6 6 17 7 7 16 16 16 16 27 27 28 2 2 2 30 30 31 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 14 14 12 16 17 10 12 12 13 20 21 20 21 21 8 9 9 4 5 5 5 8 8 9 15 15 22 23 24 23 24 24 13 25 25 17 18 18 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 98.3447 107.222 129.1435 123.5891 104.6837 117.8492 116.4573 123.1835 102.9932 133.8038 113.4448 110.0343 108.1212 108.0241 110.6987 106.2824 121.5914 120.3796 118.0284 122.3322 125.1975 112.4684 117.8079 129.5492 112.6295 116.4786 120.8974 122.6235 109.9211 108.607 109.1426 109.7778 109.1566 110.223 122.0403 116.6534 121.3033 120.1505 117.7391 122.1104 122.6016 116.4308 120.9676 111.3684 111.3291 109.4533 107.2362 108.6631 108.7036 109.423 105.1455 109.3036 111.3009 110.2027 111.3222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 19 11 11 11 11 11 14 14 8 8 14 14 8 8 8 11 11 11 12 12 11 11 16 16 13 13 17 17 15 15 4 4 12 12 4 4 10 10 13 13 20 20 21 21 10 10 20 20 21 21 6 6 9 9 6 6 18 18 6 6 6 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 19 19 19 8 8 8 8 11 11 11 11 14 14 14 14 14 14 11 11 12 12 13 13 16 16 15 15 17 17 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 4 5 30 31 32 10 12 10 12 2 5 2 5 22 23 24 22 23 24 2 4 1 8 9 15 17 18 13 25 16 26 3 9 3 9 1 5 1 5 3 8 3 8 3 8 6 15 6 15 6 15 7 25 7 25 7 26 7 26 27 28 29 27 28 178.5047 -2.0376 -61.3215 179.0424 59.4424 179.0172 0.425 -3.4014 178.0063 178.9052 -0.6152 1.157 -178.3635 -108.9073 11.2102 131.4056 68.3192 -171.5634 -51.3679 -178.9817 0.5224 -179.0243 -0.2299 179.3205 -0.4534 -0.0709 179.9346 -0.4197 178.9574 -0.1186 179.9618 -5.0756 175.2067 173.0236 -6.6941 178.4938 -0.1233 0.1264 -178.4907 9.2929 -170.9858 130.4321 -49.8466 -113.8882 65.8331 115.963 -64.2674 -6.2989 173.4708 -122.2834 57.4862 0.731 -178.6175 -179.0287 1.6228 0.3743 -179.7096 -179.6315 0.2846 119.4323 -120.9405 -0.7413 -60.5621 59.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.12359999999984 AuxInfo=1/0/N:18,14,19,9,17,15,16,13,10,8,12,11,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,18.1/rA:32BrSO1NN2N2N2C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;;s3s8s9;s2s4s5;s1s5s8;s6s9;s4;s7s13;s6;s7s16;s16;s2;s9;s9;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555791 0.000000 4.333360 5.727132 0.000000 4.017299 2.722747 3.069932 0.000000 2.864179 2.713880 4.505315 2.220801 0.000000 5.617722 8.361937 3.229633 5.663965 6.808411 0.000000 7.334342 8.567748 4.629180 6.150226 7.717724 2.804675 0.000000 2.912963 3.828918 2.370421 1.341291 2.223786 4.722903 5.700972 0.000000 3.606997 6.220916 2.393644 3.645132 4.498949 2.426322 3.740432 2.586361 0.000000 3.435755 5.177161 1.232804 2.483948 3.662468 3.299302 4.557254 1.473673 1.534250 0.000000 3.946233 1.729859 4.274639 1.367253 1.314502 6.822363 7.369452 2.161714 4.619752 3.588668 0.000000 1.884397 3.821821 3.477884 2.172644 1.372325 5.549789 6.748845 1.347127 3.282612 2.539878 2.128518 0.000000 5.061212 7.287241 2.842109 4.659523 5.872505 1.347841 2.383282 3.820646 1.488731 2.536652 5.803671 4.712117 0.000000 5.367869 3.191700 3.220823 1.447071 3.617932 5.779773 5.778949 2.493829 4.174076 3.028943 2.522054 3.581513 4.780870 0.000000 6.044567 7.403781 3.671508 4.953106 6.401143 2.383332 1.347755 4.427788 2.489348 3.359931 6.123454 5.426567 1.377555 4.780423 0.000000 6.960154 9.388477 4.243896 6.708461 8.035746 1.347658 2.383437 5.901867 3.648441 4.471610 7.936465 6.821246 2.286795 6.601600 2.669732 0.000000 7.704906 9.479298 4.838751 6.915674 8.429875 2.383209 1.347959 6.311961 4.158367 4.985016 8.173299 7.333075 2.669679 6.601345 2.286890 1.377571 0.000000 7.838759 10.632198 5.177446 7.918766 9.169351 2.426267 3.740519 7.044302 4.851847 5.579129 9.138871 7.898600 3.648541 7.835440 4.158408 1.488721 2.489225 0.000000 5.707334 1.826512 7.026435 4.113544 3.000435 9.563790 9.990635 4.886432 7.269214 6.348786 2.790437 4.365425 8.510602 4.909958 8.748190 10.694797 10.884896 11.909821 0.000000 3.138652 6.810421 2.880358 4.314512 4.737354 2.543142 4.463067 3.069987 1.096161 2.137128 5.123696 3.405904 2.118464 5.043136 3.330911 3.862802 4.639898 4.831053 7.663794 0.000000 3.579184 5.890316 3.240932 3.566939 4.220329 3.274731 3.961699 2.659189 1.096801 2.160120 4.366350 3.167971 2.126186 4.185989 2.638686 4.368784 4.639906 5.666292 6.848009 1.761590 0.000000 5.864960 3.325947 3.471737 2.067890 4.037704 6.342938 6.506423 3.088072 4.925788 3.593295 2.918309 4.095814 5.499339 1.092880 5.592396 7.136056 7.208082 8.254819 5.048590 5.711703 5.094103 0.000000 5.532402 4.244096 2.668023 2.094856 4.293398 4.897776 4.753970 2.646833 3.598881 2.616303 3.381318 3.930533 3.925545 1.091806 3.837771 5.611728 5.550744 6.860930 5.922532 4.561338 3.736396 1.790092 0.000000 6.004787 2.946197 4.224016 2.079673 3.969972 6.492879 6.089379 3.250894 4.826029 3.895309 2.760670 4.178354 5.378068 1.092892 5.141058 7.241495 7.067325 8.554723 4.715769 5.754934 4.622598 1.799580 1.769829 0.000000 6.008115 6.751672 3.980947 4.524462 5.979241 3.373448 2.061494 4.206328 2.740761 3.461296 5.608121 5.181574 2.162493 4.314756 1.083694 3.753182 3.253397 5.241749 8.096367 3.713106 2.498618 5.243068 3.473354 4.475268 0.000000 8.784602 10.424127 5.807825 7.899396 9.481618 3.372662 2.062680 7.356182 5.241691 6.032270 9.176079 8.403919 3.753101 7.478797 3.253979 2.161532 1.083634 2.738970 11.876759 5.705692 5.696671 8.045510 6.404887 7.897408 4.115705 0.000000 8.489554 11.466725 6.147735 8.768692 9.945595 3.148217 4.079698 7.867263 5.516748 6.426914 9.961477 8.662733 4.281288 8.714054 4.651450 2.132931 2.802719 1.094606 12.708389 5.440664 6.214341 9.202381 7.728806 9.373411 5.710716 2.793404 0.000000 8.548349 10.947389 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2.125617 4.089968 6.736530 7.567629 3.267598 5.283352 3.818739 2.893125 4.223245 6.081571 1.104626 6.549697 7.713637 8.076636 8.661360 4.981685 5.507618 5.897979 0.000000 5.779319 4.248470 2.084997 2.103440 4.371538 5.749752 6.066624 2.742208 4.247847 2.734555 3.388545 4.052806 4.866450 1.097288 5.054048 6.640901 6.765733 7.792038 5.935439 4.798075 4.791823 1.801256 0.000000 6.161424 2.947384 3.705411 2.115496 4.034590 7.353942 7.714003 3.375543 5.527561 4.005529 2.773158 4.271286 6.409210 1.104278 6.618300 8.343110 8.488873 9.498154 4.739899 5.994817 5.851594 1.800054 1.805875 0.000000 5.800758 8.095589 2.842097 5.388307 6.607310 3.418023 2.097019 4.456182 2.822581 3.130512 6.547140 5.425897 2.195027 5.576957 1.093466 3.831836 3.301928 5.343380 9.235102 3.867610 2.867808 6.351141 4.713865 6.130539 0.000000 8.510008 11.342549 5.779904 8.565141 9.775447 3.415686 2.095993 7.569915 5.333449 6.126453 9.773732 8.491419 3.820796 8.610231 3.302454 2.196060 1.095594 2.809244 12.517970 5.759804 5.816918 8.988914 7.671047 9.417934 4.183116 0.000000 8.123813 11.747208 6.836743 9.107981 9.826517 3.206228 4.194958 7.947757 5.600022 6.732130 10.098004 8.529044 4.377182 9.467077 4.768042 2.173901 2.901704 1.105818 12.638818 5.467183 6.147265 9.681495 8.744257 10.438836 5.842993 2.885491 0.000000 8.390496 11.188236 6.271050 8.593154 9.618142 3.214542 4.184344 7.631721 5.614866 6.402378 9.673646 8.413474 4.382489 8.720673 4.762696 2.173284 2.891350 1.105652 12.262849 5.526361 6.409549 8.788808 7.965075 9.719017 5.831231 2.870173 1.780413 0.000000 7.091948 10.460905 6.043680 7.962361 8.602373 2.522824 4.589612 6.863202 4.809374 5.816419 8.868952 7.387390 3.890317 8.373641 4.731770 2.146092 3.458746 1.101021 11.308940 4.424218 5.551251 8.457013 7.780580 9.412766 5.804384 3.863996 1.792848 1.793168 0.000000 5.249065 2.477617 7.084878 4.288202 2.854395 9.562799 10.771825 4.947905 7.294829 6.392114 2.962273 4.171206 8.748946 5.200923 9.428784 10.882438 11.416146 11.879153 1.098116 7.239479 7.150678 5.493374 6.151653 4.970936 9.018718 12.495414 12.677370 12.432960 11.446496 0.000000 6.674346 2.418825 7.945950 5.021355 4.045054 10.579750 11.868583 5.975259 8.468110 7.411039 3.740450 5.408012 9.859663 5.588339 10.569795 11.870131 12.448691 12.781740 1.100399 8.359415 8.506797 5.562756 6.658494 5.294362 10.210014 13.505363 13.662063 13.223549 12.304804 1.815118 0.000000 5.192846 2.475895 7.115258 4.282913 2.799623 9.253738 10.845413 4.921677 7.237172 6.378009 2.942652 4.122043 8.664217 5.204173 9.544029 10.580342 11.295439 11.394519 1.098003 6.956434 7.310943 5.171577 6.202540 5.261357 9.325639 12.366011 12.242575 11.894370 10.835227 1.801180 1.815254 0.000000 0.4680035 0.1287665 0.1079426 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10296 NPrTT= 51462 LenC2= 8677 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.14D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1169.30237020665 -1169.27019761483 0.032172591819 -1169.51091236533 -0.240714750505 -1169.56135635585 -0.050443990520 -1169.60477015638 -0.043413800523 -1169.61048114905 -0.005710992679 -1169.61086181892 -0.000380669871 -1169.61093984113 -0.000078022201 -1169.61094883040 -0.000008989272 -1169.61094922606 -0.000000395664 -1169.61094932261 -0.000000096545 -1169.61094933426 -0.000000011653 -1169.61094933528 -0.000000001016 -1169.61094933541 -0.000000000137 -1169.61094933544 -0.000000000023 -1169.61094933543 0.000000000005 -1169.61094934 16 1.157802305945e+03 -5.629128875208e+03 1.856366059051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 939524096 MDV= 616122883 LenX= 616122883 LenY= 616071817 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.20959560e-01 -8.65014582e-01 3.53966903e-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 35 16 8 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 0.002394486 0.015860621 0.003461393 -0.015248350 -0.044140847 -0.009443763 0.011454752 -0.014874979 -0.040172532 -0.013773819 -0.036909136 -0.007924017 -0.016890936 0.035330225 0.010544247 -0.002581881 0.012491937 -0.004079437 0.003723244 -0.016414528 0.007512006 0.070049007 0.018343299 -0.003693759 -0.012937534 0.004660084 0.010095894 0.004042590 0.007532507 0.022585086 -0.010299091 -0.007577953 -0.000276667 -0.025091690 0.024706890 0.018184419 -0.018164534 0.020090850 -0.007188323 -0.001759160 -0.005324640 -0.002236256 -0.000909799 -0.024064704 0.012110709 0.011489898 0.025292672 -0.018386077 0.007083789 -0.026680024 0.011674451 0.003911769 0.006700295 -0.004402209 -0.007131768 0.015773809 0.006645124 0.000825769 0.006593121 -0.000820353 -0.004065878 0.000426292 0.004579004 0.001064458 -0.007042812 -0.006493684 0.004564243 0.000316511 -0.002420429 -0.003592949 -0.006854669 0.001509309 -0.007285189 -0.002013036 0.004294405 0.007859833 -0.001678145 -0.001591233 0.007762337 0.000248803 0.001862384 0.005308176 -0.003229149 -0.004671734 -0.003043177 0.002832349 -0.000758229 0.001297899 0.003053874 0.003510352 -0.000575028 -0.007973611 -0.002161728 0.000518534 0.004524094 -0.001848351 0.070049007 0.014717740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.65069784084 -1169.65087781696 -0.000179976113 -1169.65087865511 -0.000000838152 -1169.65087940444 -0.000000749335 -1169.65087974589 -0.000000341452 -1169.65087976283 -0.000000016936 -1169.65087976329 -0.000000000463 -1169.65087976364 -0.000000000351 -1169.65087976370 -0.000000000053 -1169.65087976368 0.000000000015 -1169.65087976 10 1.156219131772e+03 -5.558148010990e+03 1.822098343401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 939524096 MDV= 616122883 LenX= 616122883 LenY= 616071817 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= 25425 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125845 -18.763732 -14.090222 -14.022433 -14.012789 -14.011245 -10.010295 -10.009384 -9.999207 -9.973317 -9.956361 -9.955745 -9.944138 -9.940587 -9.939639 -9.939558 -9.918965 -9.896998 -7.726996 -5.750474 -5.744815 -5.736213 -0.977947 -0.957126 -0.901270 -0.852578 -0.831710 -0.782711 -0.756018 -0.742384 -0.714280 -0.681607 -0.667491 -0.646949 -0.622978 -0.590436 -0.574277 -0.564531 -0.532461 -0.518663 -0.475866 -0.462054 -0.453303 -0.449838 -0.437125 -0.423138 -0.409721 -0.402969 -0.399044 -0.397621 -0.392112 -0.382452 -0.379936 -0.377814 -0.373263 -0.363992 -0.349981 -0.347089 -0.339032 -0.325014 -0.321254 -0.304643 -0.287784 -0.269825 -0.268287 -0.257167 -0.249150 -0.241246 -0.237108 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0.50539 0.24999 0.50440 0.20249 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 Br S O 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 0.042737 0.259406 -0.254356 -0.169547 0.043821 -0.047880 0.009327 0.402955 -0.659426 0.158562 -0.201353 -0.422674 0.210567 -0.649094 -0.363053 0.196451 -0.378832 -0.782743 -0.803312 0.290012 0.261147 0.249381 0.314142 0.243847 0.255867 0.248483 0.231309 0.232317 0.253941 0.290268 0.244616 0.293114 0.00000 -1.05726590e+00 1.38736170e-01 -4.67381985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6873 0.3526 -1.1880 2.9593 -103.7115 -132.8217 -127.1359 13.1327 -2.9827 2.6174 17.5115 -11.5987 -5.9129 13.1327 -2.9827 2.6174 58.9582 12.5571 -78.6699 28.7247 37.4679 -83.4671 47.7007 4.5124 -32.6646 11.0424 -8239.5159 -1518.0833 -741.6447 -10.1874 -271.9452 -82.7608 -138.3471 -115.7951 -168.8757 -2044.9513 -1854.7534 -368.4425 -29.0638 -38.7856 -30.9649 0 -1169.6508798 4.83E-9 4.309E-5 13.019382,-8.6233149,-4.3960671,9.7638434,-2.2175603,1.9460028 C01 [X(C12H13Br1N4O1S1)] -1.0572659 0.1387362 -0.467382 @ 0.000022479 -0.000029268 0.000009965 -0.000068570 -0.000061369 -0.000035879 -0.000041621 0.000074154 -0.000011134 0.000063561 0.000025941 -0.000069338 -0.000018704 -0.000099015 -0.000053325 0.000013004 0.000019503 -0.000002148 0.000003061 0.000045278 -0.000039878 -0.000091461 -0.000104028 0.000054575 -0.000060918 0.000200357 0.000001461 -0.000031616 -0.000080680 0.000005697 0.000083283 0.000149428 0.000060846 0.000027510 0.000035699 -0.000015499 0.000028765 -0.000071871 0.000004443 0.000011657 0.000058658 0.000009807 0.000016742 -0.000021040 0.000029285 0.000008406 -0.000006495 0.000012850 -0.000013761 -0.000013641 0.000008884 -0.000016897 0.000002485 -0.000009430 -0.000006028 0.000009177 0.000001026 0.000037585 -0.000039611 -0.000002531 0.000013401 -0.000059761 -0.000006362 -0.000029477 0.000002771 0.000014418 -0.000006546 -0.000019442 0.000007340 0.000039931 -0.000028117 0.000015817 0.000010873 0.000009943 -0.000008133 0.000000486 0.000003326 0.000008375 -0.000001730 -0.000000584 0.000001115 0.000004074 0.000004988 0.000008520 -0.000000051 -0.000001948 0.000003129 0.000004738 -0.000008030 -0.000003035 0.000002982 0.000004296 0.000001927 -0.000005159 -0.000001103 -0.000002789 328.12359999999984 AuxInfo=1/0/N:18,14,19,9,17,15,16,13,10,8,12,11,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,18.1/rA:32BrSO1NN2N2N2C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;;s3s8s9;s2s4s5;s1s5s8;s6s9;s4;s7s13;s6;s7s16;s16;s2;s9;s9;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000178442 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H13BrN4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.12359999999984 0 1 AuxInfo=1/0/N:18,14,19,9,17,15,16,13,10,8,12,11,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,18.1/rA:32BrSO1NN2N2N2C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;;s3s8s9;s2s4s5;s1s5s8;s6s9;s4;s7s13;s6;s7s16;s16;s2;s9;s9;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30657.inp" -scrdir="/scratch/" chk=000178442-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 000178442 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 79 32 16 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 31.9720718 15.9949146 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 0 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 (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| 0.000253 0.000051 0.077480 0.030388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.189788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.1796366712 225 515 225 72 72 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 32 32 32 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 0 328.12359999999984 AuxInfo=1/0/N:18,14,19,9,17,15,16,13,10,8,12,11,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,18.1/rA:32BrSO1NN2N2N2C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;;s3s8s9;s2s4s5;s1s5s8;s6s9;s4;s7s13;s6;s7s16;s16;s2;s9;s9;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641433 0.000000 4.959233 5.669125 0.000000 4.142460 2.790070 2.926718 0.000000 2.842215 2.809476 4.688425 2.276718 0.000000 5.343728 8.621391 3.801931 5.942572 6.733431 0.000000 7.079655 9.704843 4.113400 6.920808 8.168790 2.845579 0.000000 3.040112 3.997858 2.398118 1.433352 2.326077 4.757321 5.938127 0.000000 3.361151 6.576024 2.444702 3.924397 4.536441 2.451943 3.828665 2.580126 0.000000 3.693767 5.319729 1.274643 2.554248 3.772618 3.534897 4.482057 1.470519 1.538814 0.000000 3.997365 1.797163 4.257518 1.379457 1.359200 6.947073 8.133974 2.264558 4.824011 3.673970 0.000000 1.929490 3.917066 3.768137 2.234995 1.372644 5.432879 6.908041 1.422598 3.198559 2.661255 2.162735 0.000000 4.786445 7.845939 2.807377 5.095263 6.002629 1.369554 2.434672 3.897293 1.512857 2.551304 6.156282 4.688809 0.000000 5.567259 3.171599 2.912565 1.478270 3.683322 6.403181 7.008201 2.629626 4.700474 3.173281 2.518830 3.691770 5.560979 0.000000 5.807735 8.456153 3.017320 5.679835 6.837872 2.425168 1.364858 4.638236 2.571600 3.210216 6.846086 5.577761 1.418135 5.913940 0.000000 6.686462 9.839404 4.693880 7.122729 8.068305 1.371538 2.443709 6.012409 3.714373 4.694252 8.206446 6.774796 2.347714 7.411130 2.738497 0.000000 7.432046 10.315925 4.806674 7.535202 8.688943 2.420577 1.364541 6.499125 4.237882 5.064721 8.718316 7.398838 2.725230 7.665131 2.320416 1.421242 0.000000 7.563232 10.823525 5.963388 8.204443 9.034457 2.469000 3.829568 7.115297 4.917645 5.908882 9.221310 7.776191 3.723844 8.503170 4.250080 1.511593 2.566856 0.000000 5.581717 1.885627 7.040488 4.132216 2.952864 9.552828 10.882815 4.963888 7.415379 6.419076 2.787294 4.320832 8.830067 4.904684 9.570776 10.858581 11.451074 11.781660 0.000000 2.930444 6.625917 3.213311 4.160855 4.399042 2.474463 4.563164 2.797465 1.103804 2.179477 4.866954 3.074920 2.130847 5.088381 3.446482 3.843463 4.686899 4.774089 7.294866 0.000000 2.998832 6.763014 3.106396 4.255544 4.530099 3.203629 4.170306 2.881663 1.108614 2.158280 4.991409 3.191038 2.168725 5.174143 2.880166 4.374178 4.744358 5.616875 7.433715 1.770194 0.000000 6.089058 3.214535 3.549488 2.125617 4.089968 6.736530 7.567629 3.267598 5.283352 3.818740 2.893125 4.223245 6.081571 1.104627 6.549697 7.713637 8.076636 8.661360 4.981684 5.507617 5.897979 0.000000 5.779318 4.248470 2.084998 2.103440 4.371538 5.749752 6.066624 2.742208 4.247847 2.734555 3.388544 4.052806 4.866450 1.097289 5.054049 6.640901 6.765733 7.792038 5.935439 4.798075 4.791823 1.801256 0.000000 6.161424 2.947384 3.705411 2.115495 4.034590 7.353942 7.714003 3.375543 5.527560 4.005529 2.773158 4.271286 6.409210 1.104277 6.618300 8.343110 8.488872 9.498153 4.739899 5.994817 5.851594 1.800054 1.805875 0.000000 5.800757 8.095589 2.842097 5.388307 6.607309 3.418024 2.097019 4.456182 2.822581 3.130511 6.547140 5.425897 2.195027 5.576958 1.093466 3.831836 3.301928 5.343380 9.235102 3.867610 2.867808 6.351142 4.713865 6.130539 0.000000 8.510008 11.342549 5.779904 8.565141 9.775447 3.415686 2.095993 7.569915 5.333449 6.126453 9.773732 8.491419 3.820796 8.610232 3.302454 2.196060 1.095595 2.809243 12.517971 5.759804 5.816919 8.988914 7.671047 9.417934 4.183116 0.000000 8.123813 11.747208 6.836743 9.107982 9.826517 3.206228 4.194959 7.947757 5.600023 6.732130 10.098005 8.529044 4.377183 9.467077 4.768043 2.173901 2.901705 1.105818 12.638818 5.467183 6.147265 9.681495 8.744257 10.438836 5.842993 2.885491 0.000000 8.390496 11.188237 6.271051 8.593155 9.618142 3.214542 4.184344 7.631722 5.614867 6.402379 9.673647 8.413474 4.382490 8.720674 4.762696 2.173285 2.891351 1.105652 12.262850 5.526361 6.409550 8.788809 7.965076 9.719017 5.831232 2.870174 1.780413 0.000000 7.091948 10.460905 6.043680 7.962361 8.602372 2.522824 4.589612 6.863203 4.809374 5.816419 8.868952 7.387390 3.890318 8.373642 4.731770 2.146093 3.458747 1.101022 11.308940 4.424218 5.551251 8.457013 7.780580 9.412766 5.804384 3.863997 1.792848 1.793168 0.000000 5.249065 2.477618 7.084879 4.288203 2.854396 9.562800 10.771826 4.947905 7.294829 6.392114 2.962273 4.171206 8.748946 5.200923 9.428784 10.882439 11.416147 11.879154 1.098117 7.239480 7.150679 5.493374 6.151653 4.970937 9.018718 12.495414 12.677371 12.432961 11.446496 0.000000 6.674346 2.418825 7.945951 5.021355 4.045054 10.579750 11.868583 5.975259 8.468110 7.411039 3.740450 5.408012 9.859663 5.588339 10.569796 11.870131 12.448691 12.781740 1.100398 8.359415 8.506797 5.562756 6.658494 5.294363 10.210014 13.505363 13.662063 13.223549 12.304804 1.815118 0.000000 5.192847 2.475895 7.115258 4.282913 2.799623 9.253739 10.845413 4.921677 7.237173 6.378009 2.942652 4.122043 8.664217 5.204173 9.544029 10.580342 11.295439 11.394519 1.098002 6.956434 7.310943 5.171576 6.202540 5.261357 9.325639 12.366011 12.242575 11.894370 10.835227 1.801181 1.815254 0.000000 C12H13BrN4OS 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 0 328.12359999999984 AuxInfo=1/0/N:18,14,19,9,17,15,16,13,10,8,12,11,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,18.1/rA:32BrSO1NN2N2N2C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;;s3s8s9;s2s4s5;s1s5s8;s6s9;s4;s7s13;s6;s7s16;s16;s2;s9;s9;s14;s14;s14;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4680036 0.1287665 0.1079426 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= 10296 NPrTT= 51462 LenC2= 8677 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.14D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1169.34629627741 -1168.65873402604 0.687562251371 -1169.29046208777 -0.631728061734 -1169.58592298050 -0.295460892726 -1169.59423146767 -0.008308487171 -1169.64772121572 -0.053489748055 -1169.65058240872 -0.002861192997 -1169.65077426961 -0.000191860890 -1169.65083687738 -0.000062607772 -1169.65083989160 -0.000003014221 -1169.65084542021 -0.000005528610 -1169.65084934267 -0.000003922457 -1169.65085040679 -0.000001064120 -1169.65085058923 -0.000000182436 -1169.65085059302 -0.000000003793 -1169.65085059434 -0.000000001322 -1169.65085059442 -0.000000000078 -1169.65085059447 -0.000000000055 -1169.65085059 18 1.156219194595e+03 -5.558148097412e+03 1.822098415552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173057. IVT= 173557 IEndB= 173557 NGot= 939524096 MDV= 616122515 LenX= 616122515 LenY= 616071449 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523547 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329009259. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 6.50D+02 1.75D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.27D+02 2.96D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.13D+00 2.03D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.21D-03 4.80D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 2.53D-07 6.32D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.82D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.62D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.731 3.599 186.784 -0.180 7.992 122.911 508.149 48.623 383.456 8.648 33.733 225.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2232.200S 2017-09-13T18:52:42.000+02:00 -88.12585 -18.76373 -14.09023 -14.02243 -14.01279 -14.01124 -10.01029 -10.00938 -9.99920 -9.97332 -9.95636 -9.95573 -9.94414 -9.94058 -9.93964 -9.93955 -9.91897 -9.89700 -7.72700 -5.75048 -5.74482 -5.73621 -0.97795 -0.95713 -0.90127 -0.85258 -0.83171 -0.78271 -0.75602 -0.74238 -0.71428 -0.68161 -0.66749 -0.64695 -0.62298 -0.59043 -0.57428 -0.56453 -0.53246 -0.51866 -0.47586 -0.46205 -0.45330 -0.44984 -0.43713 -0.42314 -0.40972 -0.40297 -0.39905 -0.39762 -0.39211 -0.38245 -0.37994 -0.37781 -0.37326 -0.36399 -0.34998 -0.34709 -0.33903 -0.32501 -0.32126 -0.30464 -0.28778 -0.26982 -0.26829 -0.25716 -0.24915 -0.24124 -0.23711 -0.21713 -0.20793 -0.19391 -0.10175 -0.07875 -0.06004 -0.05829 -0.02537 -0.02436 0.00535 0.01687 0.04133 0.04811 0.04921 0.06304 0.07100 0.10111 0.10168 0.10459 0.11239 0.11606 0.12125 0.13356 0.14072 0.14650 0.14933 0.15231 0.15757 0.16071 0.17396 0.17876 0.18648 0.18801 0.19142 0.20700 0.21106 0.21422 0.22621 0.23096 0.23460 0.23903 0.24657 0.24815 0.26099 0.26327 0.27450 0.28229 0.28809 0.29131 0.29715 0.30330 0.30744 0.31149 0.32600 0.33075 0.33184 0.34231 0.35481 0.36920 0.37090 0.37478 0.38290 0.39347 0.39744 0.40833 0.41594 0.42542 0.42951 0.43481 0.44936 0.45033 0.45568 0.46731 0.47457 0.48099 0.48383 0.49656 0.51964 0.52890 0.53513 0.54076 0.55643 0.56900 0.57745 0.58751 0.60368 0.60872 0.61157 0.63676 0.64899 0.66154 0.67393 0.68385 0.69428 0.72140 0.76301 0.78087 0.79239 0.82439 0.83183 0.84784 0.86812 0.87888 0.88287 0.89409 0.90830 0.92488 0.94402 0.97364 0.99397 0.99924 1.01676 1.03755 1.05276 1.05721 1.06764 1.07371 1.08314 1.10303 1.12074 1.14734 1.16247 1.18408 1.18814 1.24508 1.25778 1.28330 1.35113 1.40625 1.45170 1.47739 1.53060 1.67954 5.09447 5.10937 5.20133 7.42577 8.81360 22.33165 22.38182 22.41640 22.47037 22.52415 22.53661 22.59420 22.60138 22.61808 22.64064 22.65638 22.68484 31.46045 31.48504 31.54030 31.55166 41.54421 191.68883 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 Br S O 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 0.042701 0.259405 -0.254366 -0.169628 0.043786 -0.047992 0.009298 0.403000 -0.659430 0.158548 -0.201311 -0.422627 0.210593 -0.649049 -0.363036 0.196677 -0.378922 -0.782797 -0.803305 0.290016 0.261152 0.249384 0.314121 0.243857 0.255856 0.248504 0.231304 0.232307 0.253940 0.290282 0.244621 0.293111 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 Br S O N N N N C C C C C C C C C C C C 0.042701 0.259405 -0.254366 -0.169628 0.043786 -0.047992 0.009298 0.403000 -0.108262 0.158548 -0.201311 -0.422627 0.210593 0.158312 -0.107181 0.196677 -0.130418 -0.065246 0.024709 0.00000 1.06112856e+00 -3.36710781e-02 4.77985714e-01 3.04730539e+02 3.59908444e+00 1.86784468e+02 -1.79881606e-01 7.99242010e+00 1.22910746e+02 -68.7016 -6.9288 -4.0499 -0.0018 -0.0013 -0.0008 2.7323 11.2912 18.2747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.6977 10.9379 18.2390 44.4659 48.5206 54.8349 80.7881 101.4282 111.5279 116.2939 122.5623 137.0245 170.4604 190.5186 225.6859 240.1399 251.8372 261.7757 286.0793 311.7738 330.3873 388.6408 406.4790 455.5830 490.0989 520.8531 541.6354 553.0172 569.3336 609.9075 654.5938 666.4362 678.9339 695.3399 728.1817 746.6282 805.8290 881.5026 913.1042 931.0079 940.1915 945.0608 975.2554 986.9294 990.9043 1004.1689 1018.4360 1049.1777 1107.7834 1128.5379 1137.0986 1166.9992 1217.7475 1232.0486 1238.4034 1268.2588 1279.1941 1289.5813 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