Gaussian 09 GINC-KIMIK2133 CBGUSER 000049849 EM64L-G09RevD.01 15-May-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 284.04789999999986 0 1 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20427.inp" -scrdir="/scratch/" chk=000049849.chk nprocshared=8 mem=31GB #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 000049849 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 16 16 11 7 27 8 10 23 9 17 17 31 32 17 33 34 8 9 18 19 20 21 22 11 12 14 15 24 14 15 16 25 26 28 29 30 1.8982 1.4274 0.9725 1.4458 1.3847 1.0141 1.4673 1.2951 1.3751 1.0142 1.0141 1.3771 1.0143 1.0136 1.5292 1.5277 1.0962 1.0967 1.0967 1.0962 1.0968 1.4101 1.4087 1.3949 1.3948 1.0866 1.395 1.395 1.4912 1.0879 1.0868 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 8 8 10 9 17 17 31 17 17 33 2 2 2 8 8 9 3 3 3 7 7 19 4 4 4 7 7 21 3 3 11 1 1 10 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 28 28 29 4 4 5 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 27 10 23 23 17 31 32 32 33 34 34 8 9 18 9 18 18 7 19 20 19 20 20 7 21 22 21 22 22 11 12 12 10 14 14 15 24 24 15 16 16 13 25 25 13 26 26 28 29 30 29 30 30 5 6 6 107.6824 123.6457 118.7908 117.5604 116.6036 121.0835 121.5336 117.3828 120.9952 122.2517 116.7531 108.503 109.7237 106.7948 113.0694 109.5887 108.9695 111.5126 108.4573 110.1943 109.5009 108.4605 108.6716 108.8197 110.7399 109.6143 109.5507 108.7117 109.3719 122.4636 119.541 117.9954 120.7372 118.2816 120.9812 121.0213 121.9431 117.0355 119.997 120.0828 119.9202 120.0031 120.3881 119.6087 120.0021 119.3336 120.6642 111.093 111.226 110.0606 106.981 108.7269 108.6517 120.1663 128.0077 111.826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 27 27 27 10 10 10 23 23 23 8 8 23 23 17 17 17 9 9 31 31 32 32 33 33 34 34 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 3 3 12 12 3 3 11 11 1 1 10 10 10 10 24 24 15 15 16 16 14 14 16 16 14 14 14 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 8 9 18 7 19 20 7 19 20 11 12 11 12 7 21 22 5 6 4 6 4 6 4 5 4 5 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 1 14 1 14 15 24 15 24 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 28 29 30 28 29 30 -64.3489 59.6334 177.5975 -178.1061 61.241 -57.5997 2.5406 -118.1123 123.047 -179.9537 -0.012 -0.593 179.3487 178.8618 -60.6678 60.0942 179.9984 0.0008 -0.0336 179.9643 -179.9335 0.0643 179.9792 -0.0185 0.0772 -179.9205 -59.3055 60.7343 179.1765 178.7334 -61.2268 57.2154 56.9582 176.998 -64.5598 -62.0319 176.7669 57.3004 59.2421 -61.9591 178.5744 -178.6354 60.1634 -59.3031 -0.049 179.9571 -179.9916 0.0145 -179.9541 -0.0428 -0.0098 179.9016 179.9964 -0.1064 -0.0095 179.8877 0.0001 -179.9085 -179.9155 0.1759 -0.0006 -179.8986 -179.958 0.144 0.0053 179.9126 179.9628 -0.1299 32.0958 151.1492 -88.3814 -147.8616 -28.8083 91.6612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 9180 NPrTT= 45844 LenC2= 7903 LenP2D= 25339. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.23D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00356 0.00383 0.00466 0.00963 0.01324 0.01451 0.01624 0.01814 0.01887 0.01920 0.01955 0.02018 0.02052 0.02073 0.02119 0.02154 0.02156 0.02158 0.02173 0.02201 0.02756 0.03099 0.04365 0.04781 0.05184 0.05747 0.06095 0.06306 0.07164 0.07225 0.07568 0.09063 0.10747 0.12125 0.13056 0.13703 0.14810 0.15503 0.15600 0.15978 0.15999 0.16002 0.16003 0.16009 0.16064 0.16124 0.17782 0.18394 0.18556 0.20610 0.22137 0.22288 0.22927 0.23115 0.23515 0.24051 0.24974 0.24991 0.25002 0.25395 0.26082 0.26337 0.31477 0.33474 0.33752 0.33955 0.34066 0.34088 0.34205 0.34209 0.34281 0.34519 0.34862 0.35144 0.35235 0.35315 0.37953 0.40006 0.40777 0.41681 0.41868 0.44793 0.45103 0.45302 0.45343 0.45385 0.45654 0.46451 0.46909 0.47346 0.49573 0.51278 0.52111 0.53170 0.70881 RFO step: Lambda=-1.31577613D-07. 1 2 3 0.00164914 0.00000179 0.00000000 0.00000095 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.73772 2.77119 1.90939 2.75872 2.61801 1.93897 2.78866 2.48213 2.64011 1.92368 1.92381 2.64400 1.92212 1.91925 2.92528 2.93700 2.08738 2.10511 2.09719 2.10661 2.10039 2.70316 2.70385 2.65037 2.66271 2.06794 2.68492 2.67573 2.87133 2.07018 2.07318 2.08936 2.08699 2.09345 1.79027 2.16344 1.99394 2.08644 2.11138 2.02282 2.09895 2.06050 2.11062 2.08973 2.06412 1.92539 1.88651 1.85442 1.94446 1.91092 1.93998 1.89732 1.95238 1.92754 1.90742 1.89789 1.88056 1.84895 1.98167 1.93920 1.91944 1.88825 1.88448 2.13250 2.13525 2.01539 2.07389 2.06308 2.14619 2.12320 2.07629 2.08364 2.04622 2.10758 2.12932 2.10786 2.08261 2.09271 2.12736 2.07380 2.08201 1.94889 1.94025 1.94778 1.87997 1.86976 1.87337 2.09123 2.19919 1.99262 -1.54743 0.58246 2.66606 -2.99433 1.18097 -0.91350 0.44764 -1.66025 2.52847 -3.05998 0.09233 -0.23369 2.91862 -2.88317 -0.77493 1.35324 2.99202 -0.12986 -0.07361 3.05050 2.59160 -0.56747 2.76313 -0.35972 -0.16819 2.99215 -0.80328 1.33208 -2.90258 -2.89860 -0.76324 1.28529 1.23154 -2.91628 -0.86776 -0.72027 -2.86837 1.36037 1.39785 -0.75025 -2.80469 -2.74894 1.38615 -0.66829 0.03116 -3.11945 -3.12047 0.01211 3.11537 -0.03738 -0.01617 3.11426 3.13488 -0.00789 0.00225 -3.14052 0.00622 -3.14111 -3.12417 0.01169 -0.01273 3.13005 3.11656 -0.02385 0.00864 -3.12720 -3.12049 0.02686 0.76305 2.86310 -1.32916 -2.39144 -0.29139 1.79953 -0.00002 -0.00007 0.00004 0.00002 0.00005 0.00000 0.00006 0.00005 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00010 0.00004 -0.00003 0.00004 -0.00003 0.00005 0.00000 -0.00006 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00010 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00015 0.00001 0.00002 -0.00010 -0.00003 -0.00003 0.00013 -0.00009 0.00013 -0.00010 -0.00002 0.00010 -0.00003 -0.00001 -0.00004 -0.00006 0.00004 0.00005 0.00000 -0.00009 0.00000 -0.00002 0.00006 0.00003 0.00000 -0.00003 0.00012 -0.00009 -0.00003 -0.00007 0.00008 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00022 0.00022 0.00025 0.00032 0.00029 0.00028 0.00059 0.00056 0.00055 0.00008 0.00004 -0.00018 -0.00022 -0.00019 -0.00001 -0.00008 0.00011 -0.00050 -0.00080 -0.00025 -0.00080 -0.00025 0.00003 -0.00056 -0.00003 -0.00061 -0.00010 -0.00007 -0.00001 -0.00010 -0.00007 -0.00002 -0.00009 -0.00006 0.00000 0.00008 -0.00001 0.00002 0.00017 0.00008 0.00010 0.00009 0.00001 0.00003 -0.00006 -0.00008 -0.00002 -0.00005 0.00006 0.00007 0.00002 0.00003 0.00000 0.00001 0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00010 0.00001 0.00006 0.00005 0.00000 0.00018 0.00012 0.00007 0.00003 0.00005 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00007 0.00002 0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00018 -0.00007 0.00011 -0.00013 -0.00036 -0.00011 -0.00027 0.00027 -0.00019 0.00016 0.00031 -0.00009 0.00018 -0.00005 -0.00003 -0.00004 0.00003 -0.00009 0.00009 0.00008 -0.00009 0.00006 -0.00004 -0.00012 -0.00028 0.00019 -0.00001 0.00011 0.00012 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 -0.00003 0.00054 0.00056 0.00067 -0.00081 -0.00069 -0.00074 -0.00047 -0.00035 -0.00040 -0.00015 -0.00001 -0.00046 -0.00032 -0.00192 -0.00218 -0.00208 0.00117 0.00066 -0.00014 0.00032 -0.00032 0.00013 0.00126 0.00077 -0.00033 -0.00082 -0.00064 -0.00064 -0.00071 -0.00078 -0.00078 -0.00085 -0.00077 -0.00078 -0.00085 -0.00022 0.00020 -0.00001 -0.00024 0.00018 -0.00002 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0.00003 -0.00001 0.00003 -0.00001 0.00077 0.00078 0.00091 -0.00048 -0.00040 -0.00047 0.00013 0.00021 0.00014 -0.00007 0.00003 -0.00065 -0.00055 -0.00211 -0.00219 -0.00216 0.00129 0.00015 -0.00094 0.00007 -0.00112 -0.00012 0.00129 0.00021 -0.00035 -0.00143 -0.00074 -0.00071 -0.00072 -0.00088 -0.00086 -0.00087 -0.00086 -0.00084 -0.00085 -0.00014 0.00020 0.00001 -0.00007 0.00026 0.00008 -0.00019 0.00014 -0.00004 0.00003 0.00004 -0.00006 -0.00005 -0.00009 -0.00006 0.00001 0.00004 0.00005 0.00002 0.00004 0.00001 0.00005 0.00003 0.00002 0.00000 0.00001 0.00005 0.00011 0.00014 -0.00006 -0.00004 -0.00015 -0.00014 0.00195 0.00197 0.00198 0.00205 0.00207 0.00208 3.73764 2.77100 1.90944 2.75874 2.61810 1.93895 2.78889 2.48224 2.64012 1.92370 1.92383 2.64399 1.92211 1.91925 2.92524 2.93705 2.08740 2.10511 2.09718 2.10653 2.10042 2.70322 2.70380 2.65033 2.66269 2.06794 2.68493 2.67571 2.87131 2.07020 2.07318 2.08938 2.08699 2.09344 1.79031 2.16337 1.99407 2.08622 2.11098 2.02269 2.09881 2.06067 2.11056 2.08978 2.06441 1.92541 1.88665 1.85436 1.94439 1.91082 1.94006 1.89729 1.95246 1.92752 1.90733 1.89792 1.88057 1.84887 1.98138 1.93936 1.91955 1.88827 1.88457 2.13244 2.13530 2.01540 2.07389 2.06311 2.14615 2.12321 2.07620 2.08372 2.04620 2.10757 2.12935 2.10789 2.08256 2.09273 2.12736 2.07380 2.08201 1.94886 1.94020 1.94778 1.88002 1.86975 1.87340 2.09122 2.19922 1.99261 -1.54666 0.58324 2.66698 -2.99482 1.18057 -0.91396 0.44776 -1.66004 2.52861 -3.06005 0.09237 -0.23434 2.91807 -2.88528 -0.77713 1.35108 2.99330 -0.12971 -0.07455 3.05057 2.59048 -0.56759 2.76442 -0.35951 -0.16855 2.99072 -0.80402 1.33136 -2.90330 -2.89948 -0.76410 1.28442 1.23068 -2.91712 -0.86860 -0.72041 -2.86817 1.36038 1.39778 -0.74998 -2.80461 -2.74913 1.38629 -0.66834 0.03119 -3.11941 -3.12053 0.01206 3.11528 -0.03744 -0.01617 3.11429 3.13493 -0.00787 0.00229 -3.14051 0.00627 -3.14107 -3.12415 0.01170 -0.01271 3.13010 3.11667 -0.02371 0.00858 -3.12724 -3.12064 0.02672 0.76500 2.86508 -1.32718 -2.38939 -0.28932 1.80161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.007191 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.380077e-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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 16 16 11 7 27 8 10 23 9 17 17 31 32 17 33 34 8 9 18 19 20 21 22 11 12 14 15 24 14 15 16 25 26 28 29 30 1.9779 1.4665 1.0104 1.4598 1.3854 1.0261 1.4757 1.3135 1.3971 1.018 1.018 1.3991 1.0171 1.0156 1.548 1.5542 1.1046 1.114 1.1098 1.1148 1.1115 1.4305 1.4308 1.4025 1.409 1.0943 1.4208 1.4159 1.5194 1.0955 1.0971 1.1056 1.1044 1.1078 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 8 8 10 9 17 17 31 17 17 33 2 2 2 8 8 9 3 3 3 7 7 19 4 4 4 7 7 21 3 3 11 1 1 10 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 28 28 29 4 4 5 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 27 10 23 23 17 31 32 32 33 34 34 8 9 18 9 18 18 7 19 20 19 20 20 7 21 22 21 22 22 11 12 12 10 14 14 15 24 24 15 16 16 13 25 25 13 26 26 28 29 30 29 30 30 5 6 6 102.5751 123.9557 114.2441 119.5442 120.973 115.8992 120.2609 118.0578 120.9294 119.7325 118.2654 110.3169 108.089 106.2504 111.4093 109.4875 111.1527 108.7084 111.8628 110.4397 109.2873 108.7408 107.748 105.9373 113.5413 111.1078 109.9757 108.1887 107.9726 122.1833 122.3406 115.4734 118.8249 118.2055 122.9676 121.6503 118.9628 119.3839 117.2399 120.7554 122.0008 120.7714 119.3249 119.9037 121.8887 118.82 119.2905 111.663 111.1681 111.5996 107.7143 107.1293 107.3364 119.8187 126.0043 114.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 27 27 27 10 10 10 23 23 23 8 8 23 23 17 17 17 9 9 31 31 32 32 33 33 34 34 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 3 3 12 12 3 3 11 11 1 1 10 10 10 10 24 24 15 15 16 16 14 14 16 16 14 14 14 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 8 9 18 7 19 20 7 19 20 11 12 11 12 7 21 22 5 6 4 6 4 6 4 5 4 5 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 1 14 1 14 15 24 15 24 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 28 29 30 28 29 -88.6611 33.3726 152.7542 -171.5626 67.6645 -52.3396 25.6476 -95.1253 144.8707 -175.324 5.2901 -13.3896 167.2246 -165.1936 -44.4003 77.5349 171.4299 -7.4405 -4.2174 174.781 148.4877 -32.5139 158.3154 -20.6104 -9.6368 171.4374 -46.0247 76.3223 -166.3056 -166.0776 -43.7306 73.6415 70.5622 -167.0908 -49.7187 -41.2685 -164.3455 77.9435 80.091 -42.9859 -160.6969 -157.5025 79.4205 -38.2905 1.7852 -178.7313 -178.7895 0.694 178.4975 -2.142 -0.9267 178.4338 179.6153 -0.452 0.1288 -179.9385 0.3562 -179.9722 -179.0016 0.6699 -0.7292 179.3385 178.5658 -1.3665 0.4948 -179.1752 -178.7908 1.5391 43.7195 164.0438 -76.1553 -137.0196 -16.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.04789999999986 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033588 0.000000 3.157729 2.845110 0.000000 7.255464 2.854467 4.276937 0.000000 9.324199 4.961283 6.355659 2.314809 0.000000 9.445886 4.887308 6.435740 2.402184 2.279412 0.000000 5.197624 1.427356 2.459732 2.435798 4.747748 4.313739 0.000000 4.589526 2.400276 1.445758 2.944687 5.041983 5.031036 1.529236 0.000000 6.712612 2.417240 3.824901 1.467304 3.638824 2.809397 1.527705 2.550161 0.000000 2.885806 4.157084 1.384721 5.315764 7.192098 7.479751 3.784821 2.495211 5.033966 0.000000 1.898249 5.055007 2.449896 6.611612 8.510924 8.814811 4.897387 3.793030 6.269216 1.410099 0.000000 4.185629 4.961124 2.413626 5.386705 6.966038 7.421425 4.388439 2.880412 5.332535 1.408743 2.416160 0.000000 4.152584 6.913763 4.202759 7.742790 9.269453 9.833430 6.548147 5.129537 7.659739 2.818342 2.416159 2.416043 0.000000 2.838738 6.379493 3.719519 7.709548 9.454997 9.894715 6.177016 4.936301 7.472459 2.441166 1.394941 2.789830 1.394956 0.000000 4.687652 6.305250 3.695660 6.688732 8.092311 8.676449 5.781739 4.275064 6.705924 2.440353 2.789912 1.394808 1.394969 2.416108 0.000000 5.329424 8.388781 5.693923 9.117526 10.507799 11.165098 8.025443 6.584831 9.095190 4.309561 3.782497 3.781021 1.491221 2.501007 2.498972 0.000000 8.547208 4.050649 5.536708 1.295139 1.375141 1.377148 3.637661 4.160690 2.352103 6.520931 7.849228 6.447129 8.827738 8.897802 7.689259 10.152150 0.000000 5.024588 2.035469 2.692733 3.382229 5.686212 4.909542 1.096178 2.159674 2.150400 4.015724 4.965875 4.781299 6.781816 6.283438 6.138529 8.259672 4.473909 0.000000 5.094983 2.654680 2.072903 2.610961 4.403488 4.866045 2.158939 1.096697 2.804511 2.794931 4.120558 2.860425 5.152548 5.127476 4.182510 6.548165 3.779100 3.063995 0.000000 5.128553 3.340151 2.094666 3.275169 5.245639 4.997302 2.145554 1.096691 2.756901 2.798727 4.134620 2.834791 5.140795 5.131890 4.156558 6.533372 4.312193 2.502259 1.782013 0.000000 7.090407 3.360082 4.131496 2.119830 3.981030 2.795107 2.157826 2.810490 1.096153 5.213961 6.495865 5.345020 7.695871 7.621797 6.668131 9.088097 2.675873 2.478397 3.188412 2.568336 0.000000 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33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21122 0.79459 1.36648 0.96229 1.35105 0.53492 0.18214 0.54714 0.02840 0.00912 0.02560 1.13226 0.85957 0.94012 0.89811 1.33677 1.15995 0.97732 0.52412 0.40262 0.20338 1.15900 0.83126 0.80937 0.72675 0.94454 0.98805 1.21565 0.09346 0.16963 0.47399 1.15957 0.83058 0.86443 0.70123 0.99957 0.95341 1.02602 0.18947 0.15447 0.25491 1.15901 0.83143 0.81581 0.72121 1.02685 1.09861 1.04726 0.25709 0.37684 0.32133 1.15901 0.83146 0.81731 0.71206 1.00957 1.11473 1.04893 0.24505 0.41015 0.31728 1.17439 0.81396 0.74084 0.56528 0.89856 0.88134 0.79037 0.08299 0.16421 0.06783 1.17424 0.81422 0.73379 0.61609 0.80667 0.90533 0.95735 0.04481 0.10994 0.24145 1.17427 0.81418 0.73307 0.63964 0.90855 0.88774 0.86974 0.15704 0.13660 0.14968 1.17433 0.81403 0.76679 0.24296 0.86685 0.92035 0.81460 -0.14479 -0.22485 0.15233 1.17435 0.81395 0.73093 0.74456 0.94734 0.76105 0.88392 0.17036 -0.04818 0.29426 1.17427 0.81409 0.74742 0.50940 0.94366 0.89939 0.81428 0.11985 0.05152 0.27884 1.17431 0.81406 0.75539 0.33647 0.91118 0.90788 0.80151 -0.14485 -0.24471 0.19722 1.17434 0.81397 0.75209 0.52078 0.92396 0.92442 0.79003 0.17267 0.07873 0.22846 1.17435 0.81399 0.74994 0.54526 0.92229 0.93677 0.77326 0.07355 0.20742 0.24639 1.17416 0.81430 0.72556 0.71246 0.90154 0.92236 0.92929 0.17929 0.22497 0.23359 1.17440 0.81454 0.78676 0.13817 0.88500 0.84741 0.82099 0.11842 0.06867 0.09060 0.52264 0.24551 0.51509 0.23276 0.52002 0.27830 0.51940 0.28646 0.51805 0.24873 0.49283 0.18537 0.52086 0.22649 0.51742 0.23541 0.52142 0.24505 0.48811 0.15994 0.51475 0.26434 0.51492 0.26434 0.51353 0.25379 0.48919 0.18070 0.49896 0.20746 0.49714 0.19900 0.49351 0.15935 6.8380 -4.3199 1.6605 8.2569 -69.3539 -111.5889 -108.3248 -9.9523 5.8926 6.0844 27.0687 -15.1664 -11.9023 -9.9523 5.8926 6.0844 340.5932 -101.3114 0.9461 42.4642 -128.8883 26.9222 60.9460 -27.7621 1.0971 25.1385 -6163.9792 -1732.4069 -308.0367 -339.8407 154.3008 138.5029 59.7711 -64.6742 37.4380 -1528.4600 -1359.1768 -340.9854 103.6777 -52.4374 44.6672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.04789999999986 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653831 0.000000 3.172171 2.745939 0.000000 6.849258 2.610378 4.242990 0.000000 8.526182 4.679711 6.117923 2.345650 0.000000 9.169739 4.931059 6.322325 2.417330 2.347353 0.000000 5.136417 1.466452 2.444818 2.419240 4.717253 4.392080 0.000000 4.606497 2.474498 1.459850 3.124026 5.076237 4.972185 1.547991 0.000000 6.629284 2.445674 3.816315 1.475695 3.709857 2.902638 1.554194 2.562854 0.000000 2.947299 4.098773 1.385390 5.413789 7.071354 7.370137 3.775901 2.511925 5.049730 0.000000 1.977916 4.908842 2.465069 6.568737 8.173351 8.661645 4.890459 3.825148 6.276629 1.430453 0.000000 4.259548 5.092702 2.467254 5.847723 7.306656 7.463594 4.464915 2.968311 5.466556 1.430816 2.419501 0.000000 4.263073 6.983658 4.293079 8.111133 9.456446 9.863457 6.643245 5.255521 7.812839 2.907891 2.454525 2.469453 0.000000 2.915722 6.291215 3.756603 7.800465 9.269982 9.792547 6.197926 5.000572 7.526466 2.489313 1.402514 2.811429 1.420799 0.000000 4.764467 6.436555 3.753860 7.205341 8.518325 8.752358 5.867380 4.377164 6.865820 2.479608 2.787005 1.409045 1.415934 2.421810 0.000000 5.458179 8.498467 5.812064 9.577003 10.818490 11.254559 8.152926 6.746108 9.294569 4.427094 3.847390 3.868894 1.519441 2.556423 2.567837 0.000000 8.069998 3.909186 5.412730 1.313484 1.397085 1.399146 3.661184 4.208651 2.428569 6.481168 7.681145 6.730852 9.030366 8.842657 8.032966 10.447042 0.000000 5.199873 2.068137 2.779371 3.366891 5.706940 5.099505 1.104596 2.181115 2.207860 4.049096 5.063012 4.784857 6.852541 6.360889 6.140567 8.341538 4.556880 0.000000 5.117080 2.862540 2.140862 2.749426 4.306959 4.501519 2.185498 1.113979 2.677147 2.915632 4.224996 3.116776 5.421876 5.294449 4.458323 6.866063 3.639079 3.089178 0.000000 5.223572 3.410301 2.119986 3.758913 5.679360 5.185902 2.175271 1.109784 2.907187 2.795085 4.178038 2.833092 5.221036 5.191139 4.180636 6.644148 4.692440 2.437307 1.796185 0.000000 7.146827 3.401058 4.105112 2.175890 4.035256 2.792077 2.200455 2.686262 1.114771 5.163620 6.505150 5.295649 7.735859 7.645315 6.645989 9.163027 2.722512 2.684847 2.732518 2.621759 0.000000 7.216579 2.827751 4.610094 2.143457 4.207249 3.094600 2.174704 3.485199 1.111476 5.907420 7.063844 6.414836 8.721225 8.358168 7.818179 10.213161 2.889933 2.399473 3.753780 3.755296 1.800760 0.000000 2.681428 2.238807 1.026059 4.260102 6.153447 6.530788 2.491049 2.100976 3.954519 2.091401 2.683197 3.379538 4.880236 4.078114 4.564425 6.378870 5.509016 2.791985 2.718198 2.948771 4.492339 4.611843 0.000000 5.127733 5.009385 2.710516 5.312882 6.710903 6.667553 4.147768 2.625363 4.891050 2.182004 3.419337 1.094305 3.450280 3.905435 2.167032 4.734221 6.072698 4.535758 2.629694 2.247258 4.543398 5.873203 3.715673 0.000000 2.979955 6.994247 4.625500 8.675291 10.129815 10.750986 7.049417 5.955239 8.434218 3.468361 2.161511 3.906701 2.184195 1.095491 3.422861 2.767089 9.748195 7.168624 6.270375 6.205845 8.625822 9.223162 4.771943 5.000741 0.000000 5.861464 7.234544 4.627997 7.705434 8.875155 9.008598 6.530813 5.006514 7.363336 3.460925 3.883956 2.163181 2.174488 3.421097 1.097078 2.777904 8.406246 6.823844 4.977490 4.649539 6.994978 8.339957 5.510865 2.474869 4.338954 0.000000 5.290963 1.010404 3.313264 1.916525 3.747877 4.301817 1.953609 2.821139 2.329448 4.591132 5.456489 5.455975 7.411522 6.794709 6.795941 8.912290 3.134421 2.817592 2.819416 3.799094 3.331531 2.803692 2.906653 5.274527 7.520971 7.530004 0.000000 5.511329 8.895614 6.312502 10.051883 11.190579 11.826121 8.714107 7.344353 9.889037 4.948456 4.151061 4.585889 2.184365 2.788840 3.387385 1.105643 10.926291 8.958339 7.404601 7.381136 9.846726 10.816963 6.752975 5.506522 2.647785 3.684808 9.270760 0.000000 6.367656 8.992893 6.307280 9.797484 10.896949 11.293328 8.536214 7.055048 9.545319 4.942317 4.622566 4.095505 2.177219 3.458957 2.693479 1.104390 10.560623 8.785115 7.060013 6.862343 9.305297 10.509185 6.980041 4.770612 3.812610 2.458553 9.332999 1.784710 0.000000 5.767391 8.996597 6.284578 10.216974 11.609575 11.900180 8.600859 7.254704 9.799886 4.930199 4.282830 4.439017 2.185222 2.998750 3.198930 1.107804 11.140479 8.654220 7.514557 7.061214 9.650019 10.656683 6.837688 5.298034 3.041542 3.380455 9.505419 1.780779 1.782144 0.000000 7.914670 4.392376 5.767592 2.506013 1.017965 3.259798 4.669766 4.924572 3.968586 6.667801 7.653792 7.000484 8.999851 8.735117 8.171633 10.349599 2.056816 5.718218 4.111921 5.675873 4.437596 4.562009 5.715184 6.533014 9.535904 8.600266 3.413125 10.636685 10.475908 11.176041 0.000000 9.503140 5.568912 7.128410 3.217246 1.018036 2.583538 5.630730 6.066419 4.510135 8.088940 9.186811 8.301446 10.450636 10.278051 9.498101 11.796378 2.102791 6.574210 5.310067 6.629904 4.794728 4.851255 7.143123 7.676808 11.131820 9.818543 4.626011 12.159195 11.846491 12.600697 1.745722 0.000000 9.988742 5.872781 7.113143 3.297166 2.554167 1.017144 5.325564 5.751993 3.865899 8.070963 9.380575 8.038135 10.422042 10.446339 9.261430 11.760818 2.110715 6.057996 5.166837 5.908864 3.619558 4.098229 7.378033 7.186154 11.424091 9.423502 5.195043 12.330699 11.717126 12.445515 3.549130 2.496123 0.000000 9.195883 4.904172 6.282614 2.685993 3.278789 1.015625 4.180245 4.891877 2.630811 7.373324 8.691276 7.474166 9.918324 9.844449 8.789686 11.323973 2.097285 4.696266 4.629059 4.959955 2.375560 2.589616 6.517721 6.657758 10.814199 9.048415 4.452322 11.961414 11.387121 11.888737 4.119032 3.559060 1.744843 0.000000 0.5527624 0.1415771 0.1209760 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9180 NPrTT= 45844 LenC2= 7870 LenP2D= 25179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.81D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -735.654194207028 -735.715099780667 -0.060905573639 -735.970064168356 -0.254964387688 -735.941002439053 0.029061729303 -736.019532373757 -0.078529934704 -736.022124065004 -0.002591691248 -736.022199765126 -0.000075700121 -736.022251272778 -0.000051507652 -736.022254636651 -0.000003363873 -736.022254767888 -0.000000131238 -736.022254775663 -0.000000007774 -736.022254779667 -0.000000004004 -736.022254779784 -0.000000000117 -736.022254779800 -0.000000000016 -736.022254779779 0.000000000021 -736.022254780 15 7.245381390170e+02 -3.964049639647e+03 1.377184481063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450538. IVT= 147563 IEndB= 147563 NGot= 4160749568 MDV= 3937669836 LenX= 3937669836 LenY= 3937627370 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.69027927e+00 -1.69958322e+00 6.53288023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001232361 0.026507039 -0.003255180 -0.003731324 0.031922705 -0.007407399 -0.009216641 0.011137032 0.003736833 -0.017105426 0.008687000 -0.002722338 0.007087118 -0.017934441 -0.018425356 0.014269723 0.005766050 0.020053655 -0.002204729 -0.008520528 0.005350487 -0.001116977 -0.003236744 0.003128682 -0.002351280 -0.008481787 -0.005000327 0.023301417 0.005880680 0.002007347 -0.007162478 -0.013003609 0.001442066 -0.000533683 -0.015855268 0.002562891 -0.010174756 -0.010874132 -0.002878847 0.000905783 0.007521659 -0.000726972 0.008011623 0.001551616 0.000943158 -0.007551042 -0.003210512 -0.002921585 0.002788963 -0.008186940 -0.009520164 -0.001991663 0.006466802 0.002712688 0.007513176 -0.007815019 -0.002690970 0.000010655 -0.007582337 0.007504779 -0.000436672 -0.002128104 0.013180521 0.003505317 0.010988818 0.003899631 0.002878052 0.006140324 -0.003352493 0.006727107 0.002528431 0.000358430 -0.003572545 0.003143787 -0.001256613 -0.001137747 -0.006182841 0.000206545 0.007166148 -0.012279830 -0.012487743 -0.006221833 0.002293554 -0.001972327 -0.000084864 -0.006281270 0.000158381 -0.007112511 -0.002691984 0.005780157 -0.003921941 0.003576095 0.001645946 0.000906165 -0.000919217 -0.000695547 0.001774251 -0.000284195 0.001048927 -0.002449748 0.001357171 -0.000407266 0.031922705 0.008292316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.041698834666 -736.041758397062 -0.000059562396 -736.041758513323 -0.000000116261 -736.041758600459 -0.000000087136 -736.041758675903 -0.000000075443 -736.041758681599 -0.000000005697 -736.041758681713 -0.000000000113 -736.041758681752 -0.000000000040 -736.041758681746 0.000000000006 -736.041758682 9 7.235825523657e+02 -3.943089410330e+03 1.367246611438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450538. IVT= 147563 IEndB= 147563 NGot= 4160749568 MDV= 3937669836 LenX= 3937669836 LenY= 3937627370 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= 21115 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 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 -18.734728 -14.031148 -14.020821 -13.992621 -13.978768 -10.017602 -9.945012 -9.940349 -9.935864 -9.932215 -9.920965 -9.895602 -9.894734 -9.889944 -9.888889 -9.880548 -0.916436 -0.905789 -0.842702 -0.813173 -0.802603 -0.767060 -0.729878 -0.694357 -0.671377 -0.649826 -0.630413 -0.591789 -0.568420 -0.545271 -0.523964 -0.513651 -0.510348 -0.495646 -0.467271 -0.449677 -0.445581 -0.434321 -0.409689 -0.406423 -0.394022 -0.391314 -0.380187 -0.367652 -0.360031 -0.354906 -0.352094 -0.335102 -0.328691 -0.325876 -0.313656 -0.305153 -0.286487 -0.264994 -0.254675 -0.241743 -0.240451 -0.239141 -0.225737 -0.206448 -0.201185 -0.196658 -0.150791 -0.029299 -0.025013 -0.005480 -0.002650 0.028352 0.054857 0.061924 0.065589 0.066950 0.086274 0.091065 0.093664 0.107010 0.110378 0.113522 0.115236 0.126271 0.130092 0.140352 0.152043 0.152716 0.161129 0.162962 0.169159 0.171453 0.177764 0.188942 0.202294 0.205740 0.217552 0.223348 0.229479 0.233427 0.251310 0.252505 0.260644 0.263294 0.265439 0.279718 0.294336 0.302754 0.309704 0.319561 0.333627 0.342352 0.352655 0.360146 0.365040 0.368940 0.370077 0.372978 0.380948 0.395603 0.400298 0.405861 0.409902 0.413426 0.415383 0.430497 0.432893 0.439400 0.441189 0.451477 0.454650 0.462363 0.473466 0.481577 0.490623 0.494158 0.507400 0.522193 0.530034 0.537668 0.542114 0.560316 0.604680 0.608830 0.634281 0.640868 0.646536 0.665778 0.687127 0.721830 0.728921 0.731417 0.740578 0.757252 0.776667 0.800844 0.804447 0.848264 0.877719 0.896547 0.910769 0.915480 0.928189 0.954537 0.967936 0.968298 0.981938 0.987872 1.009478 1.015949 1.038556 1.044863 1.069446 1.078653 1.081550 1.088968 1.099626 1.111043 1.126890 1.144408 1.189556 1.212956 1.264225 1.286112 1.291340 1.315139 1.375134 1.413349 1.445230 1.459150 1.553443 1.715478 7.908437 22.304877 22.368506 22.508681 22.554617 22.594260 22.601307 22.642857 22.646260 22.677026 22.721232 22.803689 31.401740 31.470025 31.542057 31.567450 41.534945 29.118376 22.047245 22.046910 22.045613 22.047174 15.961426 15.959180 15.956544 15.956408 15.958011 15.957735 15.956480 15.954374 15.955091 15.954916 15.956412 2.171611 2.094867 1.845643 1.988691 2.012705 1.392246 0.917302 1.609600 1.592285 1.478344 1.555182 1.625545 1.581453 1.455699 1.474197 1.454848 1.446502 1.468363 1.299972 1.340362 1.472948 1.408962 1.344100 1.283942 1.308813 1.375369 1.284902 1.419554 0.945122 1.153149 1.303272 1.300561 1.424236 1.216402 1.133206 1.436569 1.321581 2.004498 0.822353 1.281841 1.665884 0.812945 1.938315 2.009816 1.096008 1.864599 1.525016 1.430023 1.368622 1.732476 1.768374 1.324826 0.838244 1.094935 0.284378 0.482778 1.343279 1.427679 1.327268 1.192012 1.227261 1.575461 1.298006 1.159843 1.221074 1.493102 1.595091 1.421517 1.306136 1.524050 1.495484 1.197787 1.368158 1.042647 1.358061 1.494966 1.388952 1.474468 1.504100 1.546131 1.762099 1.314032 1.318739 1.472166 1.456351 1.281486 1.308164 1.328074 1.658734 1.438081 1.575960 1.461949 1.888156 1.622401 1.598775 1.633125 1.785969 1.702468 1.821899 1.901423 1.687730 1.848728 1.748150 1.875550 2.219352 2.026626 2.062221 2.245541 2.411985 1.635184 1.872479 2.196022 2.342197 1.443746 2.439785 1.839695 1.938642 2.769756 1.834573 1.891073 2.013354 2.117838 2.289461 2.283872 2.427600 3.059780 2.267320 2.552863 2.267259 2.096829 2.299748 2.314781 2.380804 2.549041 2.652422 2.282919 2.403166 2.663552 2.930057 3.087708 3.070745 2.952208 3.212112 2.886255 2.882011 2.724933 2.898617 2.908697 2.931129 2.779899 2.901871 2.812364 2.868966 2.678342 2.562257 2.615895 2.764325 2.638784 2.704304 2.892345 2.868584 2.914951 2.603582 2.740526 3.042939 2.715133 3.132260 3.506296 3.142231 3.721728 3.862469 4.856824 3.501889 57.407478 57.399217 57.413647 57.409238 57.406982 57.399136 57.392927 57.382439 57.381671 57.391667 57.380930 80.072325 80.073938 80.071929 80.070693 105.849555 7.235825523657D+02 PT4399.400S 2017-05-15T15:17:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.012957 -0.434208 -0.411698 -0.133660 -0.655430 -0.665566 -0.179755 -0.403901 -0.470522 0.617390 -0.472540 -0.352727 0.491544 -0.379458 -0.443217 -0.817513 0.255036 0.231852 0.252153 0.201680 0.194148 0.233217 0.321804 0.252652 0.247172 0.233531 0.351951 0.220913 0.220734 0.232681 0.330117 0.293577 0.303866 0.347136 0.00000 -10.01760 -9.94501 -9.94035 -9.93586 -9.93222 -9.92096 -9.89560 -9.89473 -9.88994 -9.88889 -9.88055 -0.91644 -0.90579 -0.84270 -0.81317 -0.80260 -0.76706 -0.72988 -0.69436 -0.67138 -0.64983 -0.63041 -0.59179 -0.56842 -0.54527 -0.52396 -0.51365 -0.51035 -0.49565 -0.46727 -0.44968 -0.44558 -0.43432 -0.40969 -0.40642 -0.39402 -0.39131 -0.38019 -0.36765 -0.36003 -0.35491 -0.35209 -0.33510 -0.32869 -0.32588 -0.31366 -0.30515 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0.51435 0.28628 0.51094 0.29341 0.51257 0.25586 0.47944 0.18281 0.51745 0.24830 0.51338 0.24517 0.51700 0.26035 0.45905 0.17286 0.50977 0.26676 0.51124 0.26887 0.50826 0.26099 0.48903 0.18330 0.49430 0.20271 0.49204 0.19073 0.49320 0.16343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.034842 -0.472942 -0.402190 -0.181304 -0.633511 -0.656630 -0.123338 -0.388424 -0.470916 0.570817 -0.431897 -0.350573 0.454276 -0.342561 -0.426113 -0.812439 0.243565 0.233133 0.229708 0.199365 0.195657 0.231569 0.337752 0.234242 0.241457 0.222654 0.368097 0.223469 0.219898 0.230754 0.327671 0.302999 0.317225 0.343373 0.00000 2.91967239e+00 -1.92126488e+00 7.25797207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4211 -4.8834 1.8448 9.0732 -68.6647 -116.8062 -104.5571 -9.2409 1.4783 2.0079 28.0113 -20.1302 -7.8811 -9.2409 1.4783 2.0079 284.1610 -80.7822 44.3669 26.1900 -122.7302 11.5581 73.6006 -24.0000 29.8886 14.4834 -6404.7795 -1496.8329 -615.9868 -473.2938 -130.6562 -21.4953 145.6990 -174.7779 187.9860 -1533.4373 -1281.5230 -340.8482 101.5854 -39.4958 -33.8849 0 -736.0417587 6.158E-9 3.189E-5 20.8257195,-14.9663337,-5.8593858,-6.870361,1.0990846,1.4928384 C01 [X(C11H17Br1N4O1)] 2.9196724 -1.9212649 0.7257972 @ 0.000004590 -0.000009556 0.000014119 -0.000017483 -0.000012183 0.000103784 0.000028137 0.000069359 0.000028614 -0.000043961 -0.000010713 -0.000077795 0.000036980 0.000009918 -0.000075271 0.000012839 -0.000038003 0.000077189 0.000008023 0.000058103 -0.000106523 0.000003226 -0.000022596 0.000023925 0.000037220 0.000021756 0.000116319 -0.000013518 -0.000068464 0.000013206 -0.000035476 0.000037204 -0.000015681 -0.000026370 -0.000003554 -0.000014983 -0.000007536 -0.000012590 0.000013083 0.000024935 0.000009669 0.000025819 0.000008731 0.000011358 -0.000025485 -0.000002077 0.000003028 -0.000001959 -0.000028053 -0.000063619 0.000049338 -0.000013077 -0.000001528 0.000005787 0.000009007 0.000000163 -0.000002712 -0.000003228 -0.000006033 -0.000011349 0.000000844 -0.000005347 -0.000033669 0.000000591 -0.000005130 -0.000003507 -0.000005807 -0.000011905 -0.000008749 0.000005853 0.000008774 -0.000008649 -0.000003159 0.000015455 -0.000001218 -0.000003649 -0.000000515 0.000000140 0.000014707 -0.000025607 -0.000033370 0.000004748 0.000000747 -0.000010049 0.000002152 0.000010174 0.000013153 -0.000003830 0.000017037 -0.000013517 -0.000037032 0.000017818 0.000000686 0.000030539 -0.000013132 0.000034181 0.000009178 0.000000539 -0.000052375 0.000001957 0.000019372 -0.000022481 284.04789999999986 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049849 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H17BrN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.04789999999986 0 1 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22418.inp" -scrdir="/scratch/" chk=000049849-Freq.chk nprocshared=8 mem=31GB #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 000049849 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000052 0.145927 0.029706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.237727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.2184744357 205 471 205 63 63 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.04789999999986 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653831 0.000000 3.172172 2.745939 0.000000 6.849259 2.610378 4.242990 0.000000 8.526182 4.679711 6.117923 2.345649 0.000000 9.169739 4.931060 6.322324 2.417329 2.347353 0.000000 5.136417 1.466451 2.444817 2.419240 4.717252 4.392080 0.000000 4.606498 2.474498 1.459849 3.124026 5.076237 4.972185 1.547991 0.000000 6.629285 2.445674 3.816315 1.475695 3.709857 2.902638 1.554194 2.562854 0.000000 2.947300 4.098773 1.385390 5.413790 7.071354 7.370137 3.775901 2.511925 5.049731 0.000000 1.977917 4.908841 2.465069 6.568737 8.173351 8.661644 4.890459 3.825148 6.276629 1.430453 0.000000 4.259549 5.092701 2.467254 5.847723 7.306656 7.463594 4.464915 2.968311 5.466557 1.430816 2.419501 0.000000 4.263073 6.983657 4.293079 8.111133 9.456446 9.863456 6.643245 5.255521 7.812839 2.907890 2.454525 2.469453 0.000000 2.915723 6.291215 3.756604 7.800465 9.269982 9.792547 6.197927 5.000573 7.526467 2.489314 1.402515 2.811429 1.420798 0.000000 4.764467 6.436555 3.753860 7.205341 8.518325 8.752358 5.867380 4.377165 6.865821 2.479608 2.787005 1.409045 1.415933 2.421810 0.000000 5.458180 8.498467 5.812064 9.577003 10.818490 11.254559 8.152926 6.746108 9.294569 4.427094 3.847390 3.868894 1.519441 2.556423 2.567837 0.000000 8.069998 3.909186 5.412729 1.313484 1.397085 1.399146 3.661183 4.208650 2.428569 6.481169 7.681145 6.730853 9.030366 8.842657 8.032966 10.447043 0.000000 5.199873 2.068137 2.779371 3.366891 5.706941 5.099505 1.104597 2.181116 2.207861 4.049096 5.063012 4.784857 6.852541 6.360890 6.140567 8.341539 4.556880 0.000000 5.117080 2.862540 2.140862 2.749426 4.306959 4.501519 2.185498 1.113979 2.677147 2.915632 4.224996 3.116777 5.421877 5.294450 4.458324 6.866063 3.639079 3.089178 0.000000 5.223572 3.410300 2.119986 3.758913 5.679360 5.185902 2.175270 1.109784 2.907187 2.795085 4.178038 2.833093 5.221036 5.191140 4.180637 6.644148 4.692440 2.437307 1.796185 0.000000 7.146828 3.401059 4.105112 2.175891 4.035257 2.792077 2.200455 2.686262 1.114772 5.163620 6.505150 5.295649 7.735858 7.645315 6.645989 9.163026 2.722512 2.684847 2.732518 2.621759 0.000000 7.216579 2.827751 4.610094 2.143457 4.207249 3.094600 2.174704 3.485199 1.111476 5.907421 7.063844 6.414836 8.721225 8.358169 7.818179 10.213161 2.889933 2.399473 3.753780 3.755295 1.800760 0.000000 2.681428 2.238807 1.026059 4.260103 6.153447 6.530789 2.491049 2.100977 3.954520 2.091401 2.683196 3.379538 4.880235 4.078114 4.564425 6.378869 5.509017 2.791986 2.718199 2.948772 4.492340 4.611843 0.000000 5.127733 5.009384 2.710516 5.312882 6.710903 6.667553 4.147768 2.625363 4.891050 2.182004 3.419337 1.094305 3.450280 3.905435 2.167033 4.734221 6.072698 4.535758 2.629695 2.247258 4.543397 5.873203 3.715673 0.000000 2.979955 6.994247 4.625501 8.675292 10.129815 10.750986 7.049417 5.955240 8.434218 3.468361 2.161511 3.906702 2.184196 1.095492 3.422861 2.767089 9.748196 7.168624 6.270375 6.205845 8.625822 9.223162 4.771942 5.000742 0.000000 5.861464 7.234544 4.627997 7.705434 8.875156 9.008598 6.530813 5.006514 7.363337 3.460925 3.883956 2.163181 2.174488 3.421096 1.097078 2.777904 8.406246 6.823844 4.977490 4.649540 6.994978 8.339958 5.510865 2.474870 4.338955 0.000000 5.290964 1.010404 3.313263 1.916525 3.747877 4.301817 1.953609 2.821138 2.329448 4.591132 5.456489 5.455975 7.411522 6.794710 6.795942 8.912290 3.134421 2.817592 2.819416 3.799093 3.331531 2.803692 2.906653 5.274527 7.520971 7.530004 0.000000 5.511329 8.895613 6.312502 10.051883 11.190579 11.826121 8.714107 7.344353 9.889037 4.948455 4.151060 4.585888 2.184365 2.788839 3.387385 1.105642 10.926291 8.958339 7.404601 7.381136 9.846725 10.816963 6.752975 5.506522 2.647785 3.684807 9.270760 0.000000 6.367656 8.992892 6.307280 9.797484 10.896949 11.293328 8.536214 7.055048 9.545319 4.942316 4.622566 4.095505 2.177219 3.458957 2.693479 1.104389 10.560623 8.785115 7.060013 6.862343 9.305297 10.509185 6.980041 4.770612 3.812611 2.458553 9.332999 1.784710 0.000000 5.767391 8.996596 6.284578 10.216974 11.609576 11.900179 8.600859 7.254705 9.799887 4.930199 4.282830 4.439017 2.185222 2.998750 3.198929 1.107804 11.140480 8.654221 7.514557 7.061214 9.650019 10.656683 6.837687 5.298034 3.041543 3.380455 9.505419 1.780779 1.782143 0.000000 7.914671 4.392376 5.767592 2.506013 1.017965 3.259798 4.669766 4.924572 3.968586 6.667802 7.653792 7.000484 8.999851 8.735118 8.171633 10.349599 2.056816 5.718219 4.111921 5.675873 4.437596 4.562009 5.715185 6.533014 9.535905 8.600266 3.413125 10.636685 10.475908 11.176042 0.000000 9.503140 5.568913 7.128410 3.217246 1.018036 2.583538 5.630731 6.066420 4.510135 8.088941 9.186811 8.301446 10.450636 10.278051 9.498102 11.796378 2.102791 6.574211 5.310067 6.629904 4.794729 4.851256 7.143123 7.676808 11.131821 9.818543 4.626012 12.159195 11.846491 12.600698 1.745723 0.000000 9.988742 5.872781 7.113142 3.297166 2.554167 1.017144 5.325564 5.751993 3.865899 8.070963 9.380575 8.038135 10.422042 10.446340 9.261430 11.760818 2.110715 6.057997 5.166837 5.908864 3.619558 4.098229 7.378033 7.186154 11.424091 9.423503 5.195043 12.330699 11.717126 12.445515 3.549130 2.496123 0.000000 9.195884 4.904172 6.282614 2.685992 3.278789 1.015625 4.180245 4.891877 2.630811 7.373324 8.691276 7.474166 9.918324 9.844450 8.789687 11.323973 2.097284 4.696266 4.629059 4.959954 2.375560 2.589617 6.517721 6.657758 10.814199 9.048415 4.452322 11.961414 11.387121 11.888737 4.119033 3.559060 1.744843 0.000000 C11H17BrN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.04789999999986 AuxInfo=1/0/N:16,15,12,14,8,9,13,7,11,10,17,1,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.2/rA:34BrONN2NNCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s3;s1s10;s10;;s11s13;s12s13;s13;s4s5s6;s7;s8;s8;s9;s9;s3;s12;s14;s15;s2;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5527623 0.1415771 0.1209759 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= 9180 NPrTT= 45844 LenC2= 7870 LenP2D= 25179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.81D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -735.709659984418 -735.761873398332 -0.052213413914 -735.993737821672 -0.231864423340 -735.984318647811 0.009419173861 -736.038844364578 -0.054525716768 -736.041514810407 -0.002670445829 -736.041629046978 -0.000114236570 -736.041664231216 -0.000035184238 -736.041669986598 -0.000005755382 -736.041670165742 -0.000000179145 -736.041670175245 -0.000000009503 -736.041670179431 -0.000000004185 -736.041670179550 -0.000000000119 -736.041670179585 -0.000000000035 -736.041670179598 -0.000000000013 -736.041670180 15 7.235829135701e+02 -3.943090227401e+03 1.367247169216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450878. IVT= 147903 IEndB= 147903 NGot= 4160749568 MDV= 3937669496 LenX= 3937669496 LenY= 3937627030 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749019 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227313164. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 8.95D-15 1.00D-09 XBig12= 3.68D+02 1.07D+01. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.95D-15 1.00D-09 XBig12= 1.18D+02 1.80D+00. 102 vectors produced by pass 2 Test12= 8.95D-15 1.00D-09 XBig12= 4.74D-01 7.88D-02. 102 vectors produced by pass 3 Test12= 8.95D-15 1.00D-09 XBig12= 1.85D-04 1.19D-03. 65 vectors produced by pass 4 Test12= 8.95D-15 1.00D-09 XBig12= 1.84D-08 1.65D-05. 5 vectors produced by pass 5 Test12= 8.95D-15 1.00D-09 XBig12= 1.57D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 8.95D-15 1.00D-09 XBig12= 5.16D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.304 -4.426 183.308 -6.059 -2.822 115.452 358.698 1.049 349.408 -19.502 -8.273 189.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.500S 2017-05-15T15:20:28.000+02:00 -18.73471 -14.03113 -14.02082 -13.99261 -13.97874 -10.01758 -9.94501 -9.94034 -9.93586 -9.93221 -9.92097 -9.89559 -9.89473 -9.88994 -9.88889 -9.88055 -0.91643 -0.90578 -0.84270 -0.81317 -0.80259 -0.76706 -0.72988 -0.69435 -0.67137 -0.64983 -0.63041 -0.59179 -0.56841 -0.54527 -0.52396 -0.51365 -0.51034 -0.49564 -0.46727 -0.44967 -0.44558 -0.43431 -0.40968 -0.40642 -0.39402 -0.39131 -0.38018 -0.36765 -0.36003 -0.35491 -0.35209 -0.33510 -0.32869 -0.32588 -0.31366 -0.30515 -0.28649 -0.26499 -0.25468 -0.24173 -0.24044 -0.23914 -0.22572 -0.20644 -0.20119 -0.19665 -0.15079 -0.02930 -0.02501 -0.00548 -0.00264 0.02836 0.05487 0.06194 0.06566 0.06693 0.08627 0.09107 0.09368 0.10702 0.11039 0.11352 0.11525 0.12628 0.13010 0.14035 0.15205 0.15272 0.16113 0.16296 0.16917 0.17145 0.17777 0.18893 0.20229 0.20574 0.21756 0.22335 0.22950 0.23345 0.25134 0.25253 0.26065 0.26330 0.26546 0.27975 0.29437 0.30278 0.30975 0.31961 0.33367 0.34240 0.35271 0.36018 0.36504 0.36897 0.37009 0.37299 0.38096 0.39561 0.40030 0.40590 0.40991 0.41344 0.41538 0.43053 0.43289 0.43942 0.44120 0.45151 0.45465 0.46238 0.47348 0.48157 0.49064 0.49416 0.50741 0.52221 0.53006 0.53770 0.54213 0.56032 0.60469 0.60888 0.63430 0.64087 0.64654 0.66578 0.68712 0.72181 0.72893 0.73148 0.74062 0.75725 0.77667 0.80086 0.80444 0.84826 0.87771 0.89655 0.91077 0.91549 0.92819 0.95454 0.96794 0.96829 0.98194 0.98788 1.00947 1.01596 1.03856 1.04487 1.06946 1.07866 1.08155 1.08897 1.09963 1.11104 1.12691 1.14443 1.18957 1.21295 1.26421 1.28613 1.29138 1.31516 1.37515 1.41345 1.44526 1.45918 1.55349 1.71549 7.90840 22.30488 22.36852 22.50868 22.55462 22.59426 22.60131 22.64286 22.64626 22.67703 22.72124 22.80369 31.40175 31.47004 31.54208 31.56746 41.53496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.034817 -0.472973 -0.402361 -0.181498 -0.633613 -0.656657 -0.123261 -0.388427 -0.470861 0.571070 -0.432060 -0.350656 0.454501 -0.342562 -0.426218 -0.812511 0.243914 0.233120 0.229694 0.199373 0.195618 0.231549 0.337752 0.234277 0.241456 0.222679 0.368088 0.223467 0.219909 0.230756 0.327679 0.303002 0.317208 0.343364 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 Br O N N N N C C C C C C C C C C C -0.034817 -0.104885 -0.064610 -0.181498 -0.002932 0.003915 0.109859 0.040640 -0.043694 0.571070 -0.432060 -0.116379 0.454501 -0.101105 -0.203538 -0.138380 0.243914 0.00000 3.07682515e+00 1.80602365e+00 1.14161527e-01 2.32304281e+02 -4.42588318e+00 1.83307914e+02 -6.05888067e+00 -2.82175786e+00 1.15451860e+02 -22.3483 -11.7758 -5.5433 -4.8862 0.0003 0.0004 0.0005 15.6252 20.6749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0417 14.6623 20.5391 35.4012 60.3733 70.8186 115.1290 133.1883 148.0127 160.6133 176.7042 195.9008 224.6306 233.5612 279.7561 310.5951 331.5732 351.7372 367.1464 414.0895 428.9803 431.3969 435.9264 452.8530 499.6326 539.0375 542.9131 554.3044 562.8850 607.9369 637.9777 661.3471 674.3924 707.5412 720.1519 776.1914 801.0908 832.2343 856.1015 870.3913 884.5441 926.7632 933.9198 978.0239 989.7965 1012.3879 1018.0967 1033.9639 1043.6264 1058.2607 1088.2911 1119.7389 1156.6393 1176.2987 1194.7929 1211.4913 1231.0416 1238.5552 1265.2072 1294.3137 1331.5393 1338.5567 1358.8071 1362.9165 1395.0844 1400.8492 1413.3622 1431.8195 1440.4975 1453.4027 1470.6324 1475.1733 1477.0790 1527.2507 1552.5244 1606.6094 1622.0668 1631.8936 1680.3623 2907.1145 2916.1055 2967.3074 2967.5844 2981.5126 3044.0365 3045.1545 3076.3983 3120.2923 3141.8097 3156.9889 3245.7367 3479.5841 3539.5131 3557.0748 3686.7325 3701.1712 1.0344 4.8155 6.1748 4.0201 4.5614 6.4869 3.3979 4.5559 5.0834 4.3240 4.3320 4.5489 3.1254 3.3538 5.2685 3.7875 4.5763 1.1742 2.7471 1.3168 1.2320 3.2536 3.4841 1.8720 3.3350 1.5325 2.3619 3.0464 2.8819 1.1931 3.4569 6.7086 6.1086 3.2336 1.1301 4.6267 1.5284 3.7711 4.1140 1.3389 2.8329 2.4657 1.3603 2.4773 1.4402 2.7968 2.2178 1.4728 1.4982 2.3571 2.1100 2.5957 1.5779 1.9463 1.1435 1.7377 1.3179 1.4065 1.8009 1.3585 1.4437 1.5704 2.0249 2.1352 1.2244 1.3324 4.5378 3.5643 1.6277 1.1142 1.0526 1.1138 1.0871 3.6158 4.6370 1.2279 1.2514 7.0482 4.2167 1.0584 1.0624 1.0441 1.0939 1.0957 1.0878 1.0960 1.0988 1.0885 1.0919 1.0939 1.0635 1.0761 1.0452 1.0457 1.1029 1.1034 0.0003 0.0006 0.0015 0.0030 0.0098 0.0192 0.0265 0.0476 0.0656 0.0657 0.0797 0.1029 0.0929 0.1078 0.2429 0.2153 0.2964 0.0856 0.2182 0.1330 0.1336 0.3567 0.3901 0.2262 0.4905 0.2624 0.4102 0.5515 0.5380 0.2598 0.8290 1.7288 1.6369 0.9538 0.3453 1.6423 0.5779 1.5389 1.7765 0.5976 1.3060 1.2477 0.6990 1.3961 0.8313 1.6889 1.3544 0.9277 0.9614 1.5553 1.4724 1.9175 1.2437 1.5867 0.9617 1.5027 1.1767 1.2712 1.6985 1.3409 1.5081 1.6578 2.2028 2.3368 1.4040 1.5405 5.3407 4.3053 1.9900 1.3867 1.3413 1.4280 1.3974 4.9691 6.5851 1.8674 1.9399 11.0589 7.0149 5.2704 5.3227 5.4164 5.6759 5.7386 5.9387 5.9881 6.1273 6.2443 6.3504 6.4235 6.6010 7.6763 7.7151 7.7954 8.8323 8.9055 0.5753 0.7147 0.9983 3.1670 0.9231 0.5308 4.9997 0.6626 1.3593 1.6160 6.5076 0.9957 3.7684 8.3188 11.1538 11.6323 1.1580 70.2674 2.7060 215.0267 135.4737 8.5203 5.7583 15.4736 5.3057 201.5055 29.7985 16.4577 16.6482 66.7704 13.6637 11.4130 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