Gaussian 09 GINC-KIMIK2027 CBGUSER 000242702 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.07419999999985 0 1 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5584.inp" -scrdir="/scratch/" chk=000242702.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242702 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 13 13 14 14 14 15 15 11 9 14 7 13 8 13 15 26 9 10 11 8 10 12 16 17 18 12 19 20 21 15 22 23 24 25 1.9143 1.8217 1.8195 1.3852 1.4676 1.3874 1.4665 1.4332 0.981 1.4888 1.4278 1.3965 1.4312 1.3718 1.3729 1.107 1.1125 1.0891 1.4177 1.0893 1.0981 1.098 1.5221 1.1061 1.1039 1.1052 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 15 9 9 10 3 3 8 4 4 7 2 2 2 6 6 16 6 6 7 1 1 6 8 8 11 3 3 3 4 4 20 2 2 2 15 15 22 5 5 5 14 14 24 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 13 26 10 11 11 8 10 10 7 12 12 6 16 17 16 17 17 7 18 18 6 12 12 11 19 19 4 20 21 20 21 21 15 22 23 22 23 23 14 24 25 24 25 25 102.3484 106.1412 105.9754 110.984 117.1658 123.1604 119.6726 109.8183 128.0575 122.1241 109.9821 128.2012 121.8167 109.2723 110.7948 105.7991 114.0461 111.5494 105.0208 117.1655 120.8593 121.9671 121.2712 115.3236 123.4048 115.8162 122.0912 122.0924 108.0825 107.8258 107.8185 107.9018 107.8938 117.0277 103.5263 111.4184 110.5957 111.893 112.9642 106.5473 110.4713 109.5982 102.2977 112.0601 112.5192 109.4498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 13 13 7 7 7 13 13 8 8 8 26 26 26 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 10 10 3 3 8 8 4 4 7 7 1 1 6 6 2 2 2 22 22 22 23 23 23 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 14 14 14 7 7 13 13 13 8 8 13 13 13 15 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 6 16 17 15 22 23 8 10 4 20 21 7 12 3 20 21 14 24 25 2 16 17 2 16 17 7 18 7 18 1 12 1 12 4 12 4 12 6 18 6 18 11 19 11 19 8 19 8 19 5 24 25 5 24 25 5 24 25 68.4182 -58.0604 -171.3618 -174.9887 -54.5691 63.7403 0.1839 -179.9273 -0.2191 116.1824 -116.6072 -0.0596 179.9396 0.171 -116.181 116.5102 -61.4762 62.4736 178.5375 74.771 -160.6286 -41.8563 -104.8232 19.7772 138.5495 -179.649 -0.6688 -0.0399 178.9402 -0.5952 179.6503 179.8203 0.0658 -0.0809 179.9198 -179.9775 0.0231 -179.8789 1.153 -0.0024 -178.9705 -179.9994 0.1405 -0.0002 -179.8603 -179.8121 0.048 -0.0442 179.8158 -31.9102 -154.4306 81.7238 -152.0067 85.4729 -38.3727 87.752 -34.7684 -158.614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6670 NPrTT= 32972 LenC2= 6064 LenP2D= 19963. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 4.30D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00336 0.00453 0.00711 0.00947 0.01134 0.01532 0.01792 0.01923 0.02014 0.02035 0.02059 0.02129 0.02212 0.02269 0.04822 0.05000 0.05477 0.05881 0.06181 0.06830 0.07343 0.09885 0.11279 0.11536 0.11728 0.11808 0.12919 0.13627 0.14121 0.14396 0.15991 0.16041 0.16506 0.17580 0.20301 0.22007 0.22460 0.23126 0.23773 0.23923 0.24582 0.24900 0.24980 0.25004 0.25101 0.26202 0.29798 0.32309 0.32637 0.32807 0.33007 0.33175 0.33322 0.33409 0.33523 0.33886 0.33941 0.34875 0.34919 0.35372 0.35821 0.38243 0.39780 0.41362 0.42124 0.45282 0.45480 0.46547 0.48672 0.49959 0.51334 RFO step: Lambda=-6.60608466D-08. 1 2 3 0.00126063 0.00000106 0.00000000 0.00000093 0.00000010 0.00000010 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 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 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 3.73106 3.61084 3.58543 2.67454 2.81101 2.66876 2.81852 2.77433 1.87271 2.85586 2.70839 2.68092 2.66950 2.62705 2.63343 2.07834 2.08523 2.06578 2.68961 2.06218 2.08491 2.08449 2.89612 2.08805 2.08981 2.10249 2.08290 1.72527 1.84458 1.84121 1.90780 2.06235 2.16174 2.05909 1.92636 2.23025 2.12658 1.93283 2.22648 2.12387 1.98815 1.88742 1.78967 1.95753 1.93955 1.89219 2.07166 2.08791 2.12339 2.11311 2.01415 2.15587 2.02926 2.12641 2.12752 1.87976 1.90372 1.90386 1.89995 1.90009 1.97419 1.92294 1.88383 1.89389 1.91574 1.94968 1.89630 1.98457 1.93548 1.82163 1.89596 1.92893 1.89496 1.09614 -1.09270 -3.08970 -2.86611 -0.77449 1.27750 0.00585 -3.13602 -0.00850 2.05090 -2.06815 -0.00455 3.13639 0.00801 -2.05382 2.07009 -0.92021 1.22235 -3.02353 1.14847 -2.98356 -0.86236 -1.99415 0.15701 2.27821 3.13221 -0.03194 -0.00842 3.11062 -0.00361 -3.13350 3.13696 0.00707 -0.00084 3.14137 3.14101 0.00003 -3.13611 0.02851 0.00518 -3.11338 3.14062 0.00111 -0.00169 -3.14121 -3.13248 0.00703 -0.00198 3.13753 -0.97584 -3.13995 1.06598 -3.04803 1.07105 -1.00621 1.13058 -1.03353 -3.11078 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00002 0.00009 0.00011 0.00000 0.00010 0.00003 -0.00007 0.00002 0.00006 -0.00004 -0.00001 -0.00014 0.00003 0.00006 -0.00001 -0.00003 0.00001 -0.00008 -0.00003 0.00003 0.00001 -0.00009 0.00000 -0.00006 0.00006 0.00000 -0.00014 -0.00006 -0.00007 -0.00001 0.00007 0.00001 -0.00008 0.00003 -0.00003 0.00000 0.00004 -0.00008 0.00004 0.00002 -0.00023 0.00029 -0.00001 -0.00021 0.00018 0.00002 -0.00003 0.00002 -0.00007 -0.00004 0.00010 -0.00008 0.00006 0.00002 0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00007 -0.00002 0.00014 -0.00029 0.00001 -0.00002 0.00018 0.00005 0.00012 -0.00010 -0.00002 -0.00002 -0.00004 0.00104 0.00123 0.00098 -0.00022 -0.00013 0.00000 0.00041 0.00027 -0.00063 -0.00060 -0.00067 -0.00038 -0.00023 0.00062 0.00058 0.00066 0.00145 0.00155 0.00150 -0.00052 -0.00083 -0.00075 -0.00073 -0.00104 -0.00096 -0.00021 -0.00017 -0.00001 0.00003 0.00042 0.00020 0.00021 -0.00001 -0.00002 -0.00016 0.00011 -0.00003 0.00018 0.00015 0.00003 -0.00001 -0.00015 -0.00020 0.00001 -0.00003 -0.00020 -0.00016 0.00001 0.00005 0.00034 0.00016 0.00023 0.00017 -0.00001 0.00006 -0.00005 -0.00023 -0.00015 0.00003 -0.00015 0.00005 0.00003 -0.00001 0.00005 -0.00002 -0.00008 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00005 0.00002 -0.00003 0.00004 -0.00018 -0.00002 -0.00002 0.00022 -0.00004 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00007 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00002 -0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00006 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00005 -0.00024 0.00001 0.00002 0.00005 0.00013 0.00003 -0.00004 -0.00014 0.00027 -0.00007 0.00005 -0.00006 0.00012 0.00011 0.00008 -0.00080 -0.00087 -0.00082 0.00068 0.00048 -0.00111 -0.00111 -0.00108 -0.00072 -0.00057 0.00112 0.00112 0.00108 0.00092 0.00069 0.00071 -0.00032 -0.00028 -0.00030 -0.00038 -0.00034 -0.00036 -0.00005 -0.00009 0.00001 -0.00003 0.00017 0.00017 0.00010 0.00010 0.00002 -0.00012 0.00022 0.00008 0.00013 0.00017 -0.00010 -0.00006 -0.00013 -0.00017 0.00004 -0.00001 -0.00013 -0.00008 -0.00013 -0.00009 0.00029 0.00055 0.00063 0.00039 0.00065 0.00074 0.00024 0.00050 0.00058 0.00011 -0.00017 0.00014 0.00014 -0.00001 0.00015 0.00001 -0.00015 0.00001 0.00007 -0.00007 0.00002 -0.00016 0.00004 0.00008 -0.00001 -0.00003 0.00001 -0.00012 -0.00003 0.00005 -0.00003 -0.00007 -0.00005 -0.00004 0.00003 0.00004 -0.00031 -0.00008 -0.00009 0.00021 0.00003 0.00005 -0.00007 0.00003 -0.00006 0.00002 0.00004 -0.00010 0.00006 -0.00005 -0.00016 0.00031 -0.00001 -0.00023 0.00017 -0.00001 0.00002 -0.00001 -0.00009 -0.00005 0.00014 -0.00014 0.00006 0.00008 0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00026 0.00016 -0.00026 0.00006 0.00011 0.00020 0.00001 -0.00002 0.00017 -0.00009 0.00003 -0.00010 0.00116 0.00133 0.00106 -0.00103 -0.00101 -0.00082 0.00110 0.00075 -0.00174 -0.00171 -0.00175 -0.00110 -0.00079 0.00174 0.00170 0.00174 0.00237 0.00224 0.00221 -0.00084 -0.00110 -0.00105 -0.00112 -0.00138 -0.00133 -0.00025 -0.00026 0.00000 0.00000 0.00059 0.00037 0.00032 0.00010 0.00000 -0.00028 0.00033 0.00004 0.00031 0.00032 -0.00007 -0.00007 -0.00028 -0.00037 0.00005 -0.00004 -0.00033 -0.00024 -0.00012 -0.00004 0.00063 0.00071 0.00087 0.00056 0.00064 0.00080 0.00019 0.00027 0.00043 3.73117 3.61067 3.58558 2.67468 2.81100 2.66891 2.81853 2.77419 1.87271 2.85592 2.70832 2.68093 2.66934 2.62709 2.63351 2.07833 2.08520 2.06579 2.68950 2.06214 2.08496 2.08446 2.89606 2.08801 2.08977 2.10252 2.08294 1.72495 1.84450 1.84112 1.90801 2.06238 2.16179 2.05902 1.92639 2.23019 2.12661 1.93287 2.22638 2.12393 1.98809 1.88726 1.78998 1.95752 1.93932 1.89236 2.07165 2.08793 2.12338 2.11302 2.01409 2.15602 2.02912 2.12647 2.12760 1.87984 1.90373 1.90383 1.89993 1.90008 1.97417 1.92268 1.88399 1.89363 1.91580 1.94979 1.89650 1.98458 1.93546 1.82179 1.89587 1.92896 1.89486 1.09730 -1.09136 -3.08864 -2.86713 -0.77550 1.27668 0.00695 -3.13527 -0.01024 2.04919 -2.06990 -0.00564 3.13560 0.00975 -2.05213 2.07182 -0.91784 1.22459 -3.02132 1.14763 -2.98466 -0.86342 -1.99526 0.15564 2.27688 3.13196 -0.03219 -0.00842 3.11062 -0.00302 -3.13313 3.13728 0.00717 -0.00083 3.14109 3.14134 0.00007 -3.13580 0.02883 0.00511 -3.11345 3.14034 0.00074 -0.00164 -3.14124 -3.13281 0.00679 -0.00211 3.13750 -0.97521 -3.13924 1.06685 -3.04747 1.07169 -1.00541 1.13077 -1.03326 -3.11035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.005369 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.522157e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 13 13 14 14 14 15 15 11 9 14 7 13 8 13 15 26 9 10 11 8 10 12 16 17 18 12 19 20 21 15 22 23 24 25 1.9744 1.9108 1.8973 1.4153 1.4875 1.4122 1.4915 1.4681 0.991 1.5113 1.4332 1.4187 1.4126 1.3902 1.3936 1.0998 1.1035 1.0932 1.4233 1.0913 1.1033 1.1031 1.5326 1.1049 1.1059 1.1126 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 8 15 9 9 10 3 3 8 4 4 7 2 2 2 6 6 16 6 6 7 1 1 6 8 8 11 3 3 3 4 4 20 2 2 2 15 15 22 5 5 5 14 14 24 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 13 26 10 11 11 8 10 10 7 12 12 6 16 17 16 17 17 7 18 18 6 12 12 11 19 19 4 20 21 20 21 21 15 22 23 22 23 23 14 24 25 24 25 25 98.8506 105.6865 105.4937 109.3087 118.1639 123.8586 117.9774 110.3721 127.7837 121.8443 110.7429 127.5681 121.689 113.9123 108.1413 102.5404 112.1581 111.1277 108.4147 118.6975 119.6284 121.6611 121.0725 115.402 123.5224 116.2678 121.8343 121.8978 107.7025 109.0749 109.0833 108.8591 108.8673 113.113 110.1764 107.9356 108.5122 109.7638 111.7085 108.6499 113.7074 110.8949 104.3715 108.6306 110.5196 108.5733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 14 14 14 9 9 9 13 13 7 7 7 13 13 8 8 8 26 26 26 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 10 10 3 3 8 8 4 4 7 7 1 1 6 6 2 2 2 22 22 22 23 23 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 9 9 9 14 14 14 7 7 13 13 13 8 8 13 13 13 15 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 16 17 15 22 23 8 10 4 20 21 7 12 3 20 21 14 24 25 2 16 17 2 16 17 7 18 7 18 1 12 1 12 4 12 4 12 6 18 6 18 11 19 11 19 8 19 8 19 5 24 25 5 24 25 5 24 62.804 -62.6069 -177.0268 -164.2158 -44.3751 73.1953 0.3352 -179.6805 -0.4869 117.5081 -118.4961 -0.2605 179.702 0.4588 -117.6753 118.6072 -52.7239 70.0354 -173.2357 65.8024 -170.9454 -49.4097 -114.2561 8.9961 130.5318 179.4623 -1.8299 -0.4826 178.2252 -0.2069 -179.5366 179.7347 0.405 -0.048 179.987 179.9666 0.0016 -179.6861 1.6335 0.2966 -178.3837 179.9445 0.0634 -0.0968 -179.9778 -179.4781 0.4028 -0.1137 179.7673 -55.9116 -179.9058 61.0763 -174.6393 61.3665 -57.6514 64.7775 -59.2167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.07419999999985 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.249707 0.000000 6.023198 5.572610 0.000000 5.310797 6.443616 2.374948 0.000000 5.991610 2.626192 7.544561 8.318712 0.000000 2.896604 2.706534 3.722293 4.155864 5.135939 0.000000 4.659284 4.507898 1.385248 2.308722 6.633909 2.389378 0.000000 4.102755 5.159601 2.304679 1.387380 7.169870 2.785360 1.431190 0.000000 3.228212 1.821717 4.963875 5.640706 4.390811 1.488753 3.735114 4.273886 0.000000 4.227025 3.307774 2.478644 3.608516 5.640557 1.427831 1.371814 2.453201 2.489201 0.000000 1.914318 3.673865 4.114572 3.703132 5.802219 1.396517 2.745495 2.364347 2.537929 2.441964 0.000000 2.827781 4.857447 3.603984 2.483052 6.831583 2.477971 2.450499 1.372900 3.853883 2.884461 1.417745 0.000000 6.377990 6.678560 1.467553 1.466510 8.546233 4.610679 2.280999 2.279348 6.008051 3.628105 4.579493 3.628183 0.000000 3.610737 1.819550 6.189391 6.458578 2.428313 3.255554 5.026348 5.225994 2.836750 4.152127 3.554819 4.616999 6.994566 0.000000 5.057330 2.631163 6.985579 7.398461 1.433209 4.566597 5.999326 6.290390 4.145324 5.192146 4.938350 5.840953 7.800362 1.522082 0.000000 2.722554 2.444608 5.857724 6.229282 4.718202 2.187465 4.557796 4.844395 1.107030 3.431610 2.733948 4.142249 6.779453 3.010677 4.425384 0.000000 4.158533 2.379050 5.080964 6.094718 4.937299 2.161183 4.013915 4.788224 1.112497 2.687964 3.366464 4.574093 6.264677 3.792935 4.954976 1.761117 0.000000 5.091954 3.231320 2.807389 4.464479 5.514176 2.195475 2.156387 3.450127 2.694528 1.089101 3.432995 3.973468 4.181259 4.466071 5.334138 3.753603 2.531662 0.000000 2.928813 5.717637 4.463086 2.814594 7.523529 3.465493 3.449434 2.158822 4.736372 3.973771 2.199459 1.089316 4.185122 5.213124 6.414576 4.847158 5.513973 5.062779 0.000000 6.994554 7.043780 2.084748 2.084822 8.639256 5.260021 2.980243 2.979746 6.627918 4.262329 5.230209 4.264016 1.098097 7.244510 7.864451 7.445937 6.949267 4.738069 4.748371 0.000000 6.996598 7.478748 2.084593 2.084658 9.486324 5.263614 2.983206 2.982009 6.634029 4.265787 5.233734 4.266699 1.098015 7.906133 8.786405 7.366968 6.767988 4.748065 4.749564 1.872770 0.000000 3.101757 2.450341 5.544050 5.528761 3.350055 2.874218 4.368343 4.356138 2.988420 3.744988 2.856205 3.710717 6.178908 1.106113 2.189921 3.234052 4.042788 4.285760 4.242454 6.404201 7.116455 0.000000 3.256022 2.437692 6.964916 7.043566 2.958198 3.671108 5.708512 5.765819 3.058453 4.807285 3.769271 4.937396 7.718647 1.103856 2.201426 2.816969 4.023055 5.185509 5.400853 8.052619 8.578434 1.771292 0.000000 5.360202 3.609818 7.893860 8.074450 2.082851 5.396079 6.874639 6.999827 4.986907 6.140347 5.557564 6.414575 8.597271 2.191327 1.105234 5.084596 5.858293 6.370323 6.839046 8.627447 9.601767 2.730822 2.445110 0.000000 5.542612 3.047666 6.530292 7.015941 1.990809 4.708578 5.705760 6.043194 4.559256 5.063189 5.102057 5.795182 7.300441 2.200528 1.109808 5.042705 5.333419 5.178251 6.396995 7.230186 8.330171 2.454006 3.111019 1.808336 0.000000 5.966386 2.793905 8.126981 8.856737 0.981036 5.371036 7.127551 7.633286 4.408787 6.039293 6.020590 7.173139 9.153273 2.644383 2.005876 4.536647 4.907747 5.918643 7.837510 9.334091 10.053241 3.705601 2.815447 2.384673 2.843355 0.000000 0.4973696 0.2761407 0.2028266 -9.98103 -9.97875 -9.96239 -9.95002 -9.93237 -9.92624 -9.92420 -9.92096 -9.91878 -7.67286 -5.69644 -5.69082 -5.68121 -1.05731 -0.97067 -0.94366 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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 -88.06947 -18.82217 -18.82048 -18.75795 -10.02696 -9.98103 -9.97875 -9.96239 -9.95002 -9.93237 -9.92624 -9.92420 -9.92096 -9.91878 -7.67286 -5.69644 -5.69082 -5.68121 -1.05731 -0.97067 -0.94366 -0.82182 -0.76689 -0.75676 -0.71574 -0.69403 -0.67265 -0.62684 -0.59594 -0.57972 -0.56614 -0.53389 -0.48627 -0.48315 -0.47772 -0.45713 -0.44697 -0.42383 -0.42103 -0.41779 -0.41270 -0.38576 -0.37675 -0.36924 -0.35329 -0.33828 -0.33633 -0.33256 -0.33090 -0.32589 -0.31050 -0.28710 -0.26965 -0.26175 -0.25232 -0.22990 -0.22013 -0.19055 -0.18012 -0.04981 -0.04071 -0.03954 0.02103 0.02732 0.03058 0.03346 0.04012 0.05487 0.05942 0.06791 0.08106 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-1053.8340 -823.4121 -382.2990 -89.2734 82.3252 -87.8067 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 0 280.07419999999985 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598273 0.000000 6.135901 5.707972 0.000000 5.404046 6.700275 2.405521 0.000000 6.485949 3.163577 7.897311 8.687632 0.000000 2.966854 2.876787 3.784197 4.222385 5.594955 0.000000 4.739865 4.672465 1.415307 2.324469 7.023288 2.429028 0.000000 4.187415 5.393697 2.321774 1.412248 7.554060 2.824300 1.412641 0.000000 3.308570 1.910773 5.043741 5.729371 4.910966 1.511254 3.798712 4.335106 0.000000 4.291296 3.407819 2.519251 3.641579 6.055887 1.433218 1.390178 2.449575 2.526391 0.000000 1.974392 3.948764 4.168200 3.749628 6.256242 1.418679 2.766518 2.392343 2.585646 2.444275 0.000000 2.887014 5.135526 3.642631 2.517196 7.238596 2.503721 2.450667 1.393551 3.904259 2.878163 1.423281 0.000000 6.496688 6.882622 1.487522 1.491495 8.895786 4.689729 2.313926 2.311786 6.106893 3.678285 4.644598 3.679452 0.000000 4.050123 1.897330 6.127655 6.558131 2.512645 3.313838 5.005802 5.319482 2.892489 4.077577 3.776191 4.815888 7.008364 0.000000 5.469473 2.820367 6.794109 7.361107 1.468114 4.614878 5.883475 6.273848 4.273053 5.076998 5.105287 5.950967 7.662299 1.532563 0.000000 2.720449 2.483805 5.929249 6.285756 5.118379 2.178816 4.601344 4.874536 1.099811 3.456756 2.726572 4.145637 6.859873 3.046584 4.538211 0.000000 4.157972 2.405052 5.189892 6.168870 5.547946 2.168797 4.094663 4.829135 1.103457 2.765537 3.363058 4.579718 6.373233 3.830515 5.095971 1.787158 0.000000 5.156791 3.205446 2.837496 4.497059 5.900322 2.190486 2.173236 3.446501 2.714223 1.093164 3.437712 3.971098 4.225713 4.281879 5.122683 3.784252 2.641643 0.000000 2.973079 6.024753 4.497732 2.836728 7.917512 3.492261 3.447312 2.176483 4.788496 3.969420 2.204081 1.091257 4.228424 5.478197 6.587712 4.847388 5.509325 5.062338 0.000000 7.139437 7.289677 2.121941 2.122642 8.967844 5.366401 3.038512 3.035519 6.757062 4.339274 5.321332 4.338983 1.103285 7.260789 7.712406 7.535759 7.099628 4.807287 4.813062 0.000000 7.146543 7.686906 2.121882 2.122582 9.875340 5.375417 3.045536 3.042138 6.763978 4.348709 5.331602 4.347863 1.103064 7.953954 8.676466 7.503536 6.900053 4.826018 4.820739 1.841043 0.000000 3.479530 2.472240 5.366714 5.550463 3.450218 2.762870 4.212626 4.353171 2.870768 3.504277 2.968394 3.835085 6.101389 1.104950 2.171380 3.100607 3.907834 3.945680 4.467445 6.345517 7.068837 0.000000 3.743020 2.480973 6.972483 7.185569 2.845340 3.777276 5.748461 5.903824 3.159668 4.801718 4.022974 5.167468 7.789420 1.105881 2.196703 2.913571 4.111785 5.087567 5.693118 8.105846 8.703929 1.795941 0.000000 5.597890 3.808166 7.310774 7.573953 2.135027 5.215127 6.391246 6.571348 5.035206 5.750724 5.435369 6.147783 8.004678 2.162419 1.112589 5.168010 5.958550 5.946892 6.626956 7.976423 9.057347 2.501416 2.516906 0.000000 5.971348 3.013471 6.203548 6.985040 2.042926 4.634713 5.479541 6.008642 4.494859 4.777794 5.245159 5.932110 7.101919 2.178963 1.102221 4.992884 5.227599 4.716901 6.648969 7.055967 8.125871 2.500801 3.108208 1.798320 0.000000 6.325391 3.376661 8.488888 9.146153 0.990994 5.813533 7.501456 7.945113 4.976519 6.473505 6.388703 7.471225 9.470452 2.659271 2.024739 4.975494 5.626544 6.383319 8.088299 9.614649 10.433035 3.689262 2.586923 2.469567 2.877557 0.000000 0.4377032 0.2638141 0.1899816 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= 175 175 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6670 NPrTT= 32972 LenC2= 6027 LenP2D= 19704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 4.66D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1023.62984470767 -1023.66267791733 -0.032833209652 -1023.82599363995 -0.163315722627 -1023.82468403852 0.001309601431 -1023.85213208798 -0.027448049460 -1023.85315324895 -0.001021160962 -1023.85320527186 -0.000052022912 -1023.85321721655 -0.000011944693 -1023.85321778011 -0.000000563556 -1023.85321799446 -0.000000214350 -1023.85321800115 -0.000000006699 -1023.85321800242 -0.000000001265 -1023.85321800252 -0.000000000098 -1023.85321800250 0.000000000015 -1023.85321800 14 1.011860511424e+03 -4.531566715078e+03 1.431697438227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 939524096 MDV= 803749884 LenX= 803749884 LenY= 803716682 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.65049421e-01 -5.48271463e-01 4.45097252e-02 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 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011467430 -0.015926840 -0.010602677 0.007631506 0.038634848 -0.006593272 -0.006093354 0.015803422 0.004130334 -0.008222792 -0.012928328 0.005548464 0.018254239 0.021699373 0.005132522 -0.005597208 0.005083855 -0.008549327 0.000334383 -0.019869137 -0.000010685 0.005649135 0.019626933 -0.003636011 -0.007526148 -0.004316390 -0.024292657 0.003729649 -0.000125917 -0.003175488 -0.008148450 -0.001115141 0.005535747 0.002237607 -0.008690907 -0.001143350 -0.005462251 0.002418540 0.003749307 -0.002399817 -0.024076654 0.005711578 0.001405946 -0.006102356 0.017553058 -0.001641102 -0.000648798 0.004548058 0.001367260 -0.001788794 0.006212234 0.001104226 0.001948925 -0.000627177 -0.000088742 -0.001336299 0.000147438 -0.006685445 0.001350779 0.003378731 -0.005491117 0.001327900 0.005142617 0.001195163 0.001640569 0.001026808 0.002447893 0.000882093 -0.001105250 -0.002539245 -0.006446865 0.002782260 -0.000915197 -0.006689278 -0.003892165 0.003986432 -0.000355531 -0.006971099 0.038634848 0.009280036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.87378128868 -1023.87378939098 -0.000008102291 -1023.87378877052 0.000000620454 -1023.87378972463 -0.000000954112 -1023.87378973127 -0.000000006636 -1023.87378973604 -0.000000004775 -1023.87378973636 -0.000000000312 -1023.87378973637 -0.000000000010 -1023.87378973637 -0.000000000003 -1023.87378974 9 1.011034458843e+03 -4.474384682192e+03 1.403493923052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 939524096 MDV= 803749884 LenX= 803749884 LenY= 803716682 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= 16471 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 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 -88.076647 -18.827536 -18.825463 -18.759789 -10.031655 -9.989680 -9.986569 -9.976192 -9.952043 -9.944757 -9.937010 -9.935605 -9.931090 -9.928008 -7.676981 -5.700510 -5.696006 -5.685551 -1.044597 -0.961758 -0.926935 -0.819498 -0.763219 -0.744897 -0.712096 -0.695718 -0.670097 -0.629521 -0.597472 -0.581916 -0.563987 -0.536668 -0.486335 -0.475889 -0.475357 -0.458199 -0.441209 -0.423879 -0.417784 -0.413746 -0.408984 -0.385641 -0.379790 -0.373240 -0.353310 -0.343735 -0.333301 -0.332248 -0.331548 -0.329899 -0.308501 -0.289488 -0.271298 -0.264442 -0.257678 -0.233973 -0.221509 -0.198088 -0.188499 -0.062677 -0.060644 -0.051369 0.003751 0.013343 0.020598 0.031839 0.033480 0.045881 0.047272 0.050835 0.068497 0.083994 0.091763 0.107371 0.118052 0.126913 0.135041 0.139619 0.145508 0.155407 0.163778 0.166594 0.175964 0.178717 0.191655 0.202282 0.209110 0.221811 0.228973 0.232555 0.248831 0.262647 0.267987 0.274765 0.282547 0.298395 0.303258 0.314718 0.319378 0.327452 0.332565 0.339373 0.359062 0.360670 0.368258 0.376978 0.392332 0.397410 0.412368 0.419341 0.420551 0.426918 0.430993 0.439674 0.455410 0.469042 0.473018 0.509824 0.530044 0.537085 0.548143 0.588196 0.601642 0.615057 0.622914 0.662668 0.666905 0.700295 0.721150 0.743133 0.764961 0.775483 0.790409 0.798545 0.812384 0.823394 0.842545 0.846337 0.880295 0.905532 0.929936 0.948134 0.958689 0.989348 0.994479 1.000154 1.026925 1.061949 1.066905 1.087477 1.091044 1.128078 1.140297 1.166475 1.188220 1.244904 1.254692 1.293348 1.368261 1.604385 1.730059 1.740313 5.158044 5.174008 5.271709 7.398098 7.966698 22.253055 22.440334 22.473148 22.491457 22.549601 22.600599 22.610288 22.652496 22.672092 22.763021 41.467757 41.513281 41.529178 191.644258 121.096339 29.116349 29.116329 29.119242 15.959665 15.953829 15.953674 15.957398 15.960254 15.956128 15.954248 15.956474 15.954132 15.956889 18.393617 17.453728 17.460734 17.474340 2.308503 2.815487 2.537005 1.432356 0.985999 1.594409 1.698960 1.543352 1.649045 1.895829 1.839026 1.523418 1.744972 1.808348 1.369363 1.730738 1.220237 1.485993 1.604694 1.355323 1.161751 1.291495 1.233652 1.563992 1.159107 1.253912 1.416669 1.374400 1.680877 2.226738 2.084385 1.606118 1.277969 1.892209 1.678055 0.942208 1.366811 1.403476 2.203618 1.880690 1.882673 1.628175 1.492742 1.717412 1.680213 2.088947 1.982710 1.231011 1.156731 1.203673 0.823202 1.303233 1.838572 1.803532 1.372337 1.566960 1.297121 1.343678 1.282720 1.520352 1.300763 1.296348 1.425074 1.664202 1.608657 1.660641 1.259408 1.596786 1.468914 1.074287 1.753485 1.678664 1.331539 1.419750 1.667947 1.255857 1.425914 1.334074 1.509306 1.778577 1.321230 2.041021 1.610071 1.726063 1.642687 2.175112 2.033172 1.703715 2.039427 2.311576 1.711452 1.724755 1.762651 1.872005 1.973639 1.995292 1.493335 1.650427 1.807544 1.673750 2.109311 2.356289 2.472708 2.796137 3.329332 2.244985 2.474201 2.465335 2.352234 2.292939 2.356185 2.631326 2.416068 2.671547 2.214875 2.732836 2.533486 2.840670 2.595061 3.132373 2.712442 2.890685 2.853747 2.972159 2.709285 3.032215 3.032124 2.734483 2.893541 2.811270 2.693695 2.902882 2.708266 2.906685 2.757193 2.876512 2.801024 2.805137 2.674804 2.755387 2.899889 4.714616 5.348638 5.521303 13.886226 13.837731 13.866825 29.250744 3.975351 57.404154 57.393769 57.406904 57.403738 57.402566 57.397197 57.383593 57.387864 57.398809 57.382149 105.853460 105.844857 105.838452 495.174540 1.011034458843D+03 PT1800.500S 2018-01-16T19:11:22.000+01:00 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 Br S O O O C C C C C C C C C C H H H H H H H H H H H 0.004862 0.249301 -0.247387 -0.245481 -0.421905 0.668516 0.186686 0.184701 -0.926592 -0.430244 -0.459775 -0.297851 -0.216855 -0.688902 -0.300711 0.288071 0.280071 0.276670 0.277036 0.242547 0.242330 0.286513 0.264671 0.205291 0.234448 0.343990 0.00000 -9.98968 -9.98657 -9.97619 -9.95204 -9.94476 -9.93701 -9.93560 -9.93109 -9.92801 -7.67698 -5.70051 -5.69601 -5.68555 -1.04460 -0.96176 -0.92693 -0.81950 -0.76322 -0.74490 -0.71210 -0.69572 -0.67010 -0.62952 -0.59747 -0.58192 -0.56399 -0.53667 -0.48633 -0.47589 -0.47536 -0.45820 -0.44121 -0.42388 -0.41778 -0.41375 -0.40898 -0.38564 -0.37979 -0.37324 -0.35331 -0.34373 -0.33330 -0.33225 -0.33155 -0.32990 -0.30850 -0.28949 -0.27130 -0.26444 -0.25768 -0.23397 -0.22151 -0.19809 -0.18850 -0.06268 -0.06064 -0.05137 0.00375 0.01334 0.02060 0.03184 0.03348 0.04588 0.04727 0.05084 0.06850 0.08399 0.09176 0.10737 0.11805 0.12691 0.13504 0.13962 0.14551 0.15541 0.16378 0.16659 0.17596 0.17872 0.19166 0.20228 0.20911 0.22181 0.22897 0.23256 0.24883 0.26265 0.26799 0.27476 0.28255 0.29840 0.30326 0.31472 0.31938 0.32745 0.33257 0.33937 0.35906 0.36067 0.36826 0.37698 0.39233 0.39741 0.41237 0.41934 0.42055 0.42692 0.43099 0.43967 0.45541 0.46904 0.47302 0.50982 0.53004 0.53709 0.54814 0.58820 0.60164 0.61506 0.62291 0.66267 0.66691 0.70030 0.72115 0.74313 0.76496 0.77548 0.79041 0.79854 0.81238 0.82339 0.84255 0.84634 0.88030 0.90553 0.92994 0.94813 0.95869 0.98935 0.99448 1.00015 1.02693 1.06195 1.06690 1.08748 1.09104 1.12808 1.14030 1.16648 1.18822 1.24490 1.25469 1.29335 1.36826 1.60439 1.73006 1.74031 5.15804 5.17401 5.27171 7.39810 7.96670 22.25306 22.44033 22.47315 22.49146 22.54960 22.60060 22.61029 22.65250 22.67209 22.76302 41.46776 41.51328 41.52918 191.64426 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 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 -88.07665 -18.82754 -18.82546 -18.75979 -10.03166 -9.98968 -9.98657 -9.97619 -9.95204 -9.94476 -9.93701 -9.93560 -9.93109 -9.92801 -7.67698 -5.70051 -5.69601 -5.68555 -1.04460 -0.96176 -0.92693 -0.81950 -0.76322 -0.74490 -0.71210 -0.69572 -0.67010 -0.62952 -0.59747 -0.58192 -0.56399 -0.53667 -0.48633 -0.47589 -0.47536 -0.45820 -0.44121 -0.42388 -0.41778 -0.41375 -0.40898 -0.38564 -0.37979 -0.37324 -0.35331 -0.34373 -0.33330 -0.33225 -0.33155 -0.32990 -0.30850 -0.28949 -0.27130 -0.26444 -0.25768 -0.23397 -0.22151 -0.19809 -0.18850 -0.06268 -0.06064 -0.05137 0.00375 0.01334 0.02060 0.03184 0.03348 0.04588 0.04727 0.05084 0.06850 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21409 0.78811 1.24363 1.15096 1.26458 0.44696 0.36215 0.46968 0.02135 0.02129 0.02087 0.74108 1.22730 0.97833 1.00818 1.07643 0.87434 1.79870 1.79475 1.80061 0.21150 0.21207 0.21090 0.69522 0.64490 0.72312 0.62503 0.53696 0.65636 1.13241 0.85925 0.95431 0.90956 1.08726 1.12804 1.19053 0.27902 0.35972 0.36158 1.13242 0.85925 0.95477 0.90866 1.12137 1.08486 1.19875 0.32070 0.30565 0.37296 1.13238 0.85948 0.94925 0.90577 1.07702 1.16128 1.19202 0.31978 0.43013 0.40297 1.17438 0.81402 0.75200 0.35836 0.85805 0.88642 0.83925 -0.01502 -0.37150 0.07241 1.17437 0.81394 0.77232 0.30711 0.85831 0.86529 0.84424 0.03934 0.01738 0.11501 1.17437 0.81395 0.77273 0.31919 0.79809 0.93999 0.82769 0.05981 -0.00990 0.11442 1.17430 0.81415 0.70693 0.88235 0.84167 0.93422 0.87975 0.15038 0.28521 0.19037 1.17431 0.81407 0.74602 0.56169 0.85629 0.94854 0.83177 0.11007 0.21477 0.16739 1.17451 0.81393 0.73683 0.75390 0.84072 0.84905 0.82963 0.18097 0.03657 0.21935 1.17430 0.81411 0.74775 0.52447 0.85590 0.95036 0.83698 0.07746 0.16875 0.13652 1.17463 0.81398 0.77861 0.62149 0.90051 0.63493 0.95440 0.11605 0.05178 0.15463 1.17435 0.81421 0.71927 0.76799 0.92064 0.84698 0.87391 0.21627 0.15260 0.14891 1.17442 0.81429 0.74255 0.60178 0.78969 0.89517 0.89536 0.09451 0.17564 0.11057 0.50726 0.21159 0.50724 0.21828 0.50799 0.21432 0.50732 0.21575 0.51403 0.24358 0.51399 0.24320 0.50700 0.21996 0.51015 0.23515 0.51318 0.28692 0.51342 0.25393 0.48939 0.17329 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 Br S O O O C C C C C C C C C C H H H H H H H H H H H -0.003689 0.184222 -0.261673 -0.259385 -0.430091 0.631624 0.192687 0.189655 -0.859334 -0.424910 -0.435454 -0.286596 -0.201015 -0.635131 -0.293964 0.281154 0.274478 0.277690 0.276935 0.242394 0.242804 0.273036 0.254698 0.199894 0.232652 0.337317 0.00000 -8.75722509e-01 -7.07437138e-01 2.38152221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2259 -1.7981 0.6053 2.9247 -100.5593 -114.1396 -102.1933 -15.2173 -8.3489 -2.8981 5.0715 -8.5089 3.4374 -15.2173 -8.3489 -2.8981 -213.0212 -33.9004 149.3473 -81.8886 -61.6462 38.6086 -69.1920 3.8986 37.7919 -11.4656 -3985.6675 -1364.5573 -1172.9654 -639.7876 37.5859 -311.4696 -201.8707 284.5879 -197.1535 -1131.3055 -904.5683 -433.4966 -84.1619 107.2173 -124.8889 0 -1023.8737897 3.757E-9 2.669E-5 3.7705124,-6.3261411,2.5556288,-11.3136881,-6.2072098,-2.15469 C01 [X(C10H11Br1O3S1)] -0.8757225 -0.7074371 0.2381522 @ 0.000006980 0.000002826 0.000003077 0.000004213 0.000021665 0.000004218 -0.000036813 0.000033977 0.000002032 -0.000053235 -0.000017874 0.000013328 -0.000041932 -0.000051583 -0.000007516 0.000015521 0.000028708 0.000002619 0.000010903 -0.000074160 0.000006433 0.000048271 0.000082131 -0.000008436 -0.000000309 -0.000000262 -0.000025790 0.000022112 -0.000007270 -0.000016107 -0.000059699 0.000004443 0.000036439 0.000034069 -0.000046605 -0.000033449 0.000014072 -0.000013139 -0.000000648 0.000003641 -0.000088023 0.000025088 0.000027254 0.000068794 -0.000033478 0.000008378 0.000000970 0.000012704 -0.000016683 -0.000006864 0.000006951 -0.000005003 0.000000682 0.000005546 0.000000965 0.000006521 0.000005011 0.000012541 -0.000003945 0.000007346 0.000007895 -0.000002885 0.000005945 0.000009400 0.000016058 -0.000002509 -0.000003347 0.000021930 -0.000008758 0.000002994 0.000003011 0.000000856 -0.000010625 0.000001027 0.000005890 -0.000001565 0.000019865 -0.000006792 280.07419999999985 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242702 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.07419999999985 0 1 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15613.inp" -scrdir="/scratch/" chk=000242702-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 000242702 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000235 0.000056 0.110885 0.032142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.879231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.9825276478 181 411 181 59 59 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 26 26 26 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 0 280.07419999999985 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598273 0.000000 6.135901 5.707971 0.000000 5.404046 6.700274 2.405521 0.000000 6.485949 3.163577 7.897311 8.687632 0.000000 2.966853 2.876786 3.784198 4.222384 5.594955 0.000000 4.739865 4.672465 1.415307 2.324468 7.023288 2.429028 0.000000 4.187415 5.393697 2.321775 1.412248 7.554061 2.824300 1.412641 0.000000 3.308569 1.910773 5.043741 5.729370 4.910966 1.511254 3.798712 4.335107 0.000000 4.291296 3.407819 2.519251 3.641579 6.055887 1.433219 1.390178 2.449576 2.526391 0.000000 1.974392 3.948764 4.168200 3.749628 6.256243 1.418680 2.766519 2.392343 2.585646 2.444276 0.000000 2.887014 5.135525 3.642631 2.517196 7.238596 2.503721 2.450667 1.393551 3.904259 2.878163 1.423281 0.000000 6.496688 6.882622 1.487522 1.491494 8.895786 4.689729 2.313926 2.311786 6.106894 3.678286 4.644598 3.679452 0.000000 4.050123 1.897330 6.127654 6.558130 2.512645 3.313837 5.005802 5.319482 2.892489 4.077576 3.776191 4.815888 7.008364 0.000000 5.469472 2.820366 6.794109 7.361106 1.468115 4.614878 5.883474 6.273848 4.273053 5.076997 5.105287 5.950967 7.662299 1.532563 0.000000 2.720449 2.483804 5.929249 6.285755 5.118378 2.178815 4.601345 4.874536 1.099811 3.456756 2.726572 4.145637 6.859873 3.046583 4.538211 0.000000 4.157972 2.405052 5.189891 6.168869 5.547946 2.168796 4.094663 4.829135 1.103458 2.765537 3.363058 4.579718 6.373232 3.830515 5.095971 1.787159 0.000000 5.156790 3.205445 2.837496 4.497058 5.900322 2.190486 2.173236 3.446501 2.714223 1.093163 3.437712 3.971097 4.225713 4.281878 5.122682 3.784252 2.641642 0.000000 2.973079 6.024753 4.497732 2.836728 7.917512 3.492261 3.447312 2.176483 4.788496 3.969420 2.204081 1.091257 4.228423 5.478197 6.587713 4.847388 5.509325 5.062338 0.000000 7.139437 7.289676 2.121941 2.122642 8.967845 5.366402 3.038512 3.035520 6.757062 4.339274 5.321332 4.338984 1.103284 7.260788 7.712405 7.535759 7.099627 4.807287 4.813061 0.000000 7.146544 7.686906 2.121882 2.122583 9.875341 5.375418 3.045537 3.042138 6.763979 4.348710 5.331603 4.347863 1.103065 7.953954 8.676466 7.503537 6.900052 4.826019 4.820739 1.841043 0.000000 3.479530 2.472241 5.366714 5.550462 3.450218 2.762870 4.212626 4.353171 2.870769 3.504277 2.968394 3.835085 6.101388 1.104950 2.171380 3.100607 3.907834 3.945680 4.467445 6.345517 7.068837 0.000000 3.743021 2.480973 6.972483 7.185569 2.845339 3.777275 5.748461 5.903825 3.159668 4.801717 4.022974 5.167468 7.789420 1.105881 2.196703 2.913570 4.111785 5.087566 5.693118 8.105846 8.703929 1.795942 0.000000 5.597889 3.808166 7.310773 7.573952 2.135027 5.215126 6.391245 6.571348 5.035206 5.750723 5.435368 6.147783 8.004678 2.162418 1.112589 5.168008 5.958549 5.946891 6.626956 7.976423 9.057347 2.501415 2.516905 0.000000 5.971347 3.013471 6.203548 6.985039 2.042927 4.634713 5.479541 6.008642 4.494859 4.777794 5.245159 5.932109 7.101919 2.178963 1.102221 4.992883 5.227599 4.716900 6.648969 7.055967 8.125871 2.500801 3.108207 1.798320 0.000000 6.325391 3.376661 8.488888 9.146153 0.990993 5.813533 7.501456 7.945113 4.976519 6.473504 6.388704 7.471225 9.470452 2.659272 2.024740 4.975493 5.626544 6.383319 8.088299 9.614650 10.433035 3.689262 2.586923 2.469567 2.877558 0.000000 C10H11BrO3S 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 0 280.07419999999985 AuxInfo=1/0/N:15,14,10,12,9,13,6,11,7,8,1,5,3,4,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26BrSOOOC3C3C3CC3C3C3CCCHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s6;s6s7;s1s6;s8s11;s3s4;s2;s5s14;s9;s9;s10;s12;s13;s13;s14;s14;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4377032 0.2638141 0.1899817 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= 6670 NPrTT= 32972 LenC2= 6027 LenP2D= 19704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 4.66D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1023.66524784504 -1023.69011481482 -0.024866969781 -1023.85113335898 -0.161018544160 -1023.84747877204 0.003654586943 -1023.87063162458 -0.023152852544 -1023.87366374355 -0.003032118975 -1023.87374011914 -0.000076375582 -1023.87375558170 -0.000015462565 -1023.87375598313 -0.000000401428 -1023.87375614938 -0.000000166252 -1023.87375616396 -0.000000014580 -1023.87375616512 -0.000000001155 -1023.87375616527 -0.000000000153 -1023.87375616529 -0.000000000024 -1023.87375616528 0.000000000016 -1023.87375617 15 1.011034705694e+03 -4.474385109413e+03 1.403494119906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 939524096 MDV= 803749588 LenX= 803749588 LenY= 803716386 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523651 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677302. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 3.43D+02 1.14D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 9.32D+01 1.76D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 6.49D-01 1.19D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 7.64D-04 3.39D-03. 61 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 1.14D-07 2.62D-05. 9 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 7.49D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.42D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.385 21.474 156.004 14.377 -10.918 111.537 322.015 41.628 300.489 49.908 -45.619 207.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1338.300S 2018-01-16T19:17:13.000+01:00 -88.07663 -18.82755 -18.82547 -18.75978 -10.03166 -9.98968 -9.98656 -9.97619 -9.95204 -9.94476 -9.93701 -9.93560 -9.93108 -9.92800 -7.67697 -5.70050 -5.69600 -5.68554 -1.04460 -0.96176 -0.92693 -0.81949 -0.76321 -0.74490 -0.71210 -0.69572 -0.67010 -0.62952 -0.59747 -0.58192 -0.56399 -0.53667 -0.48634 -0.47589 -0.47536 -0.45819 -0.44121 -0.42388 -0.41778 -0.41375 -0.40898 -0.38565 -0.37979 -0.37324 -0.35331 -0.34373 -0.33330 -0.33225 -0.33155 -0.32990 -0.30850 -0.28948 -0.27129 -0.26444 -0.25767 -0.23397 -0.22150 -0.19809 -0.18849 -0.06268 -0.06064 -0.05137 0.00375 0.01334 0.02061 0.03182 0.03346 0.04589 0.04730 0.05084 0.06851 0.08400 0.09174 0.10738 0.11806 0.12691 0.13504 0.13962 0.14551 0.15541 0.16377 0.16659 0.17597 0.17872 0.19165 0.20228 0.20911 0.22158 0.22894 0.23252 0.24884 0.26264 0.26798 0.27478 0.28255 0.29838 0.30327 0.31472 0.31940 0.32746 0.33257 0.33938 0.35904 0.36067 0.36824 0.37696 0.39234 0.39741 0.41234 0.41939 0.42050 0.42697 0.43100 0.43968 0.45540 0.46905 0.47302 0.50981 0.53003 0.53712 0.54816 0.58820 0.60165 0.61505 0.62294 0.66269 0.66691 0.70027 0.72116 0.74312 0.76490 0.77547 0.79039 0.79852 0.81236 0.82340 0.84255 0.84634 0.88028 0.90554 0.92995 0.94812 0.95870 0.98934 0.99448 1.00015 1.02683 1.06193 1.06687 1.08747 1.09105 1.12805 1.14031 1.16647 1.18822 1.24489 1.25470 1.29333 1.36825 1.60439 1.73003 1.74031 5.15808 5.17404 5.27171 7.39811 7.96669 22.25306 22.44033 22.47315 22.49146 22.54960 22.60060 22.61029 22.65250 22.67210 22.76302 41.46776 41.51327 41.52917 191.64427 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 Br S O O O C C C C C C C C C C H H H H H H H H H H H -0.003725 0.184188 -0.261579 -0.259267 -0.430083 0.631427 0.192693 0.189674 -0.859299 -0.424828 -0.435334 -0.286671 -0.201230 -0.634987 -0.293983 0.281138 0.274468 0.277665 0.276921 0.242442 0.242842 0.273009 0.254675 0.199884 0.232653 0.337308 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 Br S O O O C C C C C C C C C C -0.003725 0.184188 -0.261579 -0.259267 -0.092774 0.631427 0.192693 0.189674 -0.303693 -0.147163 -0.435334 -0.009750 0.284054 -0.107303 0.138554 0.00000 -9.83376098e-01 4.26459368e-01 -4.18363346e-01 1.91384935e+02 2.14737847e+01 1.56004475e+02 1.43774216e+01 -1.09182477e+01 1.11537389e+02 -38.7516 -8.9455 -0.7700 0.0017 0.0019 0.0020 5.0596 19.1178 32.5767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.6069 19.0515 32.5568 45.3971 79.7075 96.2434 102.0377 140.9280 174.0600 223.6050 242.0594 248.0624 277.6780 305.3840 311.4209 349.6984 418.9638 452.1163 471.5659 502.0947 592.6081 630.0396 646.5023 678.9000 681.7377 711.9090 741.6736 790.2521 831.2512 840.5791 849.8282 867.5504 890.7517 934.4499 936.2684 977.2002 987.8351 1059.5905 1065.2761 1066.6558 1102.7444 1119.2265 1136.3638 1166.0313 1210.2071 1228.1929 1241.6055 1251.9641 1289.5610 1317.8984 1359.8986 1373.4982 1383.5242 1413.3145 1443.3414 1447.2860 1461.1737 1462.8183 1486.8052 1602.4028 1621.2026 2944.9527 2998.1069 3019.0846 3034.4522 3064.5812 3088.8974 3099.0903 3111.2089 3173.2321 3194.8433 3559.2718 2.3483 6.9902 6.2800 2.9710 7.7796 7.9154 4.9509 6.4876 8.1728 4.3886 3.0706 6.0769 5.4274 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