Gaussian 09 GINC-KIMIK2063 CBGUSER 000138258 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.8721999999999 0 1 AuxInfo=1/0/N:6,4,5,7,8,3,1,2/E:(2,3)(4,5)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19637.inp" -scrdir="/scratch/" chk=000138258.chk nprocshared=4 mem=3GB #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 000138258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 9 7 10 11 8 12 13 14 15 16 17 18 19 20 1.95 1.95 1.5443 1.5444 1.5318 1.098 1.5216 1.098 1.0982 1.5216 1.0981 1.0981 1.0937 1.0939 1.0951 1.0931 1.092 1.0932 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 12 3 3 3 14 14 15 1 1 1 4 4 17 2 2 2 5 5 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 9 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 109.0923 111.556 108.2911 111.5498 108.1412 108.0933 113.3603 109.4801 108.8654 109.7564 108.9178 106.2057 113.368 108.8618 109.4057 109.1887 109.5471 106.2181 111.5828 111.553 111.1479 106.0576 108.0837 108.1925 109.6437 106.6698 105.3778 112.0636 112.8719 109.816 109.6372 106.7197 105.2146 112.0953 112.8763 109.8898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 -173.2488 63.8398 -51.8632 63.0642 -59.8472 -175.5502 -55.7695 -178.6808 65.6161 177.5436 55.8096 -59.8654 -58.7657 179.5003 63.8253 59.9696 -61.7644 -177.4394 -58.2022 -176.6312 62.5241 179.5131 61.0841 -59.7605 60.7492 -57.6798 -178.5244 178.0149 59.7646 -64.8449 -59.2264 -177.4767 57.9138 56.6587 -61.5917 173.7989 -178.0126 -59.6846 65.0524 -56.4616 61.8665 -173.3966 59.4747 177.8028 -57.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 2485 NPrTT= 11499 LenC2= 2462 LenP2D= 8838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00256 0.00345 0.00470 0.00499 0.03498 0.03586 0.03634 0.04245 0.04636 0.04853 0.04923 0.05184 0.05330 0.05414 0.05547 0.05654 0.05670 0.08355 0.08674 0.12191 0.12230 0.14292 0.15889 0.16000 0.16000 0.16001 0.16007 0.16012 0.16178 0.16819 0.17279 0.19820 0.21876 0.22186 0.23126 0.23646 0.28195 0.29254 0.29650 0.30301 0.31548 0.33835 0.33893 0.33899 0.33924 0.34100 0.34248 0.34379 0.34441 0.34474 0.34546 0.34720 0.36653 RFO step: Lambda=-8.47692412D-08. 1 2 3 0.00260870 0.00000433 0.00000000 0.00000382 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.85029 3.85045 2.94844 2.94842 2.92703 2.10162 2.89207 2.09228 2.09083 2.89202 2.09079 2.09235 2.08732 2.08732 2.09190 2.08153 2.07804 2.08159 2.07800 1.88711 1.95374 1.88565 1.95403 1.88522 1.89575 1.96972 1.90754 1.90430 1.91315 1.89909 1.86721 1.97008 1.90374 1.90772 1.89920 1.91302 1.86724 1.95129 1.95136 1.92803 1.86553 1.88193 1.88240 1.93301 1.82340 1.81506 1.96790 1.98390 1.92773 1.93288 1.82346 1.81481 1.96806 1.98396 1.92779 -2.99984 1.14975 -0.88647 1.12296 -1.01063 -3.04685 -0.96358 -3.09718 1.14979 3.01372 0.90038 -1.13566 -1.10926 3.06058 1.02454 0.97718 -1.13616 3.11099 -1.02623 -3.11715 1.06958 3.13463 1.04371 -1.05274 1.05438 -1.03654 -3.13299 3.09029 1.05414 -1.15704 -1.06245 -3.09860 0.97340 0.97396 -1.06219 3.00982 -3.08246 -1.04622 1.16524 -0.96654 1.06970 -3.00203 1.06990 3.10614 -0.96559 -0.00005 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00021 0.00020 -0.00003 0.00000 0.00012 -0.00001 0.00005 -0.00001 0.00000 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 0.00002 -0.00003 -0.00003 0.00000 0.00010 0.00007 -0.00006 -0.00015 0.00013 0.00007 -0.00007 0.00003 -0.00008 -0.00007 0.00007 0.00013 -0.00008 0.00009 0.00005 0.00003 -0.00013 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00004 -0.00030 -0.00048 -0.00027 -0.00024 -0.00041 -0.00021 -0.00035 -0.00053 -0.00033 -0.00025 -0.00030 -0.00012 -0.00029 -0.00034 -0.00015 -0.00018 -0.00023 -0.00005 -0.00073 -0.00067 -0.00067 -0.00065 -0.00059 -0.00059 -0.00069 -0.00063 -0.00063 -0.00011 -0.00015 -0.00011 -0.00004 -0.00008 -0.00004 -0.00002 -0.00006 -0.00002 -0.00026 -0.00020 -0.00026 -0.00030 -0.00023 -0.00029 -0.00029 -0.00022 -0.00028 -0.00013 -0.00018 0.00013 0.00009 -0.00013 -0.00005 -0.00021 0.00002 0.00005 -0.00019 0.00007 0.00000 0.00003 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00006 0.00015 -0.00001 -0.00001 0.00007 -0.00015 0.00025 0.00013 -0.00006 -0.00009 -0.00020 -0.00006 0.00012 0.00009 0.00006 -0.00017 -0.00005 -0.00005 0.00002 0.00000 -0.00008 -0.00009 0.00016 -0.00001 0.00000 0.00009 0.00009 -0.00010 -0.00005 -0.00001 0.00003 0.00009 0.00018 -0.00018 -0.00007 -0.00001 -0.00176 -0.00192 -0.00189 -0.00181 -0.00196 -0.00193 -0.00171 -0.00187 -0.00184 -0.00248 -0.00240 -0.00243 -0.00233 -0.00225 -0.00228 -0.00248 -0.00240 -0.00243 -0.00313 -0.00303 -0.00297 -0.00315 -0.00306 -0.00300 -0.00314 -0.00304 -0.00298 -0.00114 -0.00119 -0.00106 -0.00086 -0.00091 -0.00077 -0.00109 -0.00114 -0.00100 -0.00114 -0.00112 -0.00134 -0.00107 -0.00105 -0.00127 -0.00126 -0.00124 -0.00146 0.00008 0.00002 0.00010 0.00008 -0.00001 -0.00005 -0.00016 0.00001 0.00005 -0.00013 0.00006 -0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00012 0.00018 -0.00004 -0.00004 0.00007 -0.00005 0.00032 0.00008 -0.00022 0.00004 -0.00013 -0.00013 0.00015 0.00001 -0.00001 -0.00011 0.00007 -0.00013 0.00011 0.00006 -0.00005 -0.00021 0.00014 -0.00005 0.00000 0.00012 0.00008 -0.00009 -0.00003 -0.00005 0.00006 0.00013 0.00016 -0.00018 -0.00007 -0.00005 -0.00206 -0.00239 -0.00216 -0.00204 -0.00238 -0.00214 -0.00206 -0.00240 -0.00216 -0.00273 -0.00270 -0.00255 -0.00262 -0.00259 -0.00243 -0.00266 -0.00263 -0.00247 -0.00386 -0.00370 -0.00364 -0.00380 -0.00364 -0.00358 -0.00383 -0.00367 -0.00361 -0.00125 -0.00135 -0.00117 -0.00090 -0.00099 -0.00082 -0.00110 -0.00120 -0.00102 -0.00140 -0.00131 -0.00160 -0.00137 -0.00128 -0.00157 -0.00154 -0.00146 -0.00174 3.85037 3.85048 2.94854 2.94851 2.92702 2.10157 2.89191 2.09229 2.09088 2.89189 2.09085 2.09234 2.08734 2.08735 2.09187 2.08154 2.07802 2.08157 2.07800 1.88698 1.95392 1.88562 1.95400 1.88529 1.89570 1.97004 1.90762 1.90409 1.91319 1.89896 1.86708 1.97023 1.90374 1.90771 1.89909 1.91310 1.86711 1.95140 1.95142 1.92798 1.86531 1.88207 1.88235 1.93301 1.82352 1.81514 1.96780 1.98387 1.92768 1.93294 1.82359 1.81497 1.96788 1.98389 1.92774 -3.00190 1.14736 -0.88863 1.12092 -1.01300 -3.04899 -0.96565 -3.09957 1.14762 3.01099 0.89768 -1.13821 -1.11188 3.05799 1.02211 0.97452 -1.13879 3.10851 -1.03009 -3.12085 1.06594 3.13083 1.04007 -1.05633 1.05055 -1.04021 -3.13661 3.08904 1.05280 -1.15821 -1.06335 -3.09959 0.97259 0.97286 -1.06339 3.00880 -3.08386 -1.04754 1.16364 -0.96791 1.06842 -3.00359 1.06836 3.10468 -0.96733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.009256 0.002609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.888471e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 9 7 10 11 8 12 13 14 15 16 17 18 19 20 2.0375 2.0376 1.5602 1.5602 1.5489 1.1121 1.5304 1.1072 1.1064 1.5304 1.1064 1.1072 1.1046 1.1046 1.107 1.1015 1.0997 1.1015 1.0996 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 12 3 3 3 14 14 15 1 1 1 4 4 17 2 2 2 5 5 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 9 6 9 9 7 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 108.1232 111.9411 108.0401 111.9579 108.0152 108.6184 112.8566 109.294 109.1086 109.6152 108.8098 106.9833 112.8771 109.076 109.3042 108.8159 109.6082 106.985 111.8007 111.8046 110.4679 106.8868 107.8266 107.8534 110.7534 104.4732 103.9955 112.7521 113.6689 110.4506 110.746 104.4765 103.981 112.7614 113.6725 110.4542 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 -171.8784 65.8759 -50.7912 64.3411 -57.9047 -174.5717 -55.2093 -177.4551 65.8779 172.6734 51.5878 -65.0685 -63.5561 175.3583 58.7019 55.9883 -65.0973 178.2463 -58.7988 -178.5995 61.2826 179.6008 59.8001 -60.3178 60.4113 -59.3894 -179.5073 177.0606 60.3979 -66.2934 -60.8741 -177.5369 55.7718 55.8038 -60.859 172.4497 -176.612 -59.9441 66.7632 -55.3787 61.2891 -172.0036 61.3007 177.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.8721999999999 AuxInfo=1/0/N:6,4,5,7,8,3,1,2/E:(2,3)(4,5)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.130517 0.000000 4.285812 4.285853 0.000000 2.848284 5.346468 1.544323 0.000000 5.343263 2.848139 1.544420 2.516037 0.000000 4.882869 4.857854 1.531818 2.543563 2.543550 0.000000 1.949980 6.735398 2.561996 1.521633 3.894625 3.086210 0.000000 6.737959 1.949962 2.562169 3.897795 1.521608 3.043748 5.114318 0.000000 4.560040 4.575006 1.097978 2.157503 2.155635 2.143993 2.758831 2.789288 0.000000 2.998752 5.463102 2.172927 1.098042 2.775768 2.781535 2.156527 4.205344 3.066213 0.000000 2.961726 5.297431 2.165106 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2.211327 2.840924 3.546591 1.104562 2.803636 4.118504 2.539808 3.150883 3.868836 4.374667 3.825620 0.000000 6.071107 4.707752 2.211376 3.546329 2.849140 1.104562 4.118161 2.802942 2.533292 3.824528 4.374967 3.872143 3.173703 1.774521 0.000000 5.164713 5.149537 2.196294 2.841316 2.833855 1.106984 3.531644 3.507558 3.101827 2.611561 3.816061 3.814812 2.610200 1.787210 1.787514 0.000000 2.546855 7.043868 2.867448 2.204401 4.237328 3.545954 1.101498 5.277027 2.606547 3.107478 2.538363 4.307943 4.814503 3.145323 4.365636 4.208856 0.000000 2.538565 7.287593 2.926212 2.214188 4.367566 2.894393 1.099652 5.473624 3.219321 2.532321 3.102423 4.771802 4.590591 2.273281 3.888604 3.199021 1.808027 0.000000 7.050897 2.547001 2.864462 4.241351 2.204516 3.528728 5.275073 1.101529 2.609159 4.819066 4.320480 2.541327 3.107632 4.359325 3.122648 4.179382 5.190057 5.684050 0.000000 7.287806 2.538412 2.930320 4.367238 2.214194 2.890398 5.477747 1.099632 3.234598 4.584306 4.771306 3.102097 2.529576 3.894564 2.283765 3.167978 5.696806 5.609285 1.808076 0.000000 2.9285981 0.1693840 0.1620723 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2485 NPrTT= 11499 LenC2= 2459 LenP2D= 8799. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.056722216809 -262.097445582415 -0.040723365606 -262.251389856124 -0.153944273709 -262.252242589121 -0.000852732997 -262.253626654700 -0.001384065578 -262.253641848002 -0.000015193302 -262.253643804214 -0.000001956212 -262.253643888470 -0.000000084256 -262.253643890447 -0.000000001977 -262.253643890617 -0.000000000170 -262.253643890651 -0.000000000034 -262.253643890656 -0.000000000004 -262.253643891 12 2.434914481935e+02 -1.269135766194e+03 4.273162890507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083580. IVT= 53570 IEndB= 53570 NGot= 402653184 MDV= 386516659 LenX= 386516659 LenY= 386504982 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.49824970e-04 -8.95041751e-01 -3.57428914e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021987481 0.013930757 0.005374104 -0.021997654 0.014384884 0.004768168 -0.000136800 -0.000489035 0.003595251 -0.004395321 0.000394954 -0.001832980 0.004343136 -0.000124776 -0.001097509 0.000176426 -0.003331965 -0.001975841 -0.012900498 -0.008004900 -0.002151647 0.012733675 -0.007766926 -0.002050980 0.000164910 -0.000334747 -0.009092126 0.000401866 -0.000304835 0.006234263 0.000285298 0.005456964 -0.002570587 -0.000509981 0.005239606 -0.002914278 -0.000255804 0.000114073 0.006358664 0.006108377 -0.003893269 -0.000816905 -0.005838903 -0.004002038 -0.001108989 -0.000271022 0.000596071 0.007397961 0.000131772 -0.000744840 -0.005764022 0.000292863 -0.005086296 0.001584965 -0.000292129 -0.001180925 -0.005689550 -0.000027692 -0.004852756 0.001752040 0.021997654 0.006416622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -262.259352303990 -262.259369970232 -0.000017666242 -262.259369966256 0.000000003976 -262.259370011192 -0.000000044936 -262.259370016226 -0.000000005034 -262.259370016405 -0.000000000179 -262.259370016408 -0.000000000003 -262.259370016 7 2.430887993592e+02 -1.258480838320e+03 4.222193784064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082936. IVT= 53570 IEndB= 53570 NGot= 402653184 MDV= 386516659 LenX= 386516659 LenY= 386504982 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= 5671 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 O O O O O O O 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 -9.958684 -9.958670 -9.931191 -9.918071 -9.918049 -9.902937 -0.775825 -0.756587 -0.731989 -0.676912 -0.649991 -0.600663 -0.555435 -0.524641 -0.449700 -0.433588 -0.414731 -0.409631 -0.386028 -0.357942 -0.352139 -0.349387 -0.345676 -0.326686 -0.303540 -0.301695 -0.301055 -0.245180 -0.242244 -0.242226 -0.240092 -0.065449 -0.051494 0.029806 0.034096 0.040906 0.041340 0.042508 0.057874 0.090770 0.095873 0.096660 0.107033 0.125849 0.128210 0.137938 0.138334 0.142472 0.156095 0.165014 0.181153 0.182731 0.203009 0.207217 0.223552 0.224730 0.239101 0.269346 0.277798 0.289480 0.311577 0.315628 0.328247 0.333075 0.357558 0.386699 0.394474 0.409741 0.422804 0.427660 0.452716 0.453738 0.461806 0.466982 0.476356 0.483777 0.490407 0.511090 0.514584 0.641127 0.735540 0.852378 0.920643 0.925546 0.973263 0.983954 1.011403 1.032508 1.050936 1.059588 1.089348 1.107661 1.130628 1.153635 1.210117 1.269874 1.295272 1.420773 6.242418 6.814447 22.441254 22.536383 22.558353 22.634054 22.634243 22.657203 15.958363 15.958867 15.959909 15.957095 15.957451 15.956928 1.157928 0.849074 0.854252 1.108079 1.323126 1.276106 1.343772 1.199121 0.919042 0.892525 0.971218 1.053929 1.037832 1.041411 1.196725 0.992207 1.031753 1.078237 1.140965 1.181149 1.167191 0.730496 0.723012 0.719963 0.806672 1.291403 1.321120 0.382217 0.317010 0.351912 0.606713 0.253880 0.385034 0.971456 0.969022 1.012284 0.775533 1.006490 0.737069 1.150353 1.115886 1.087272 1.044316 1.207879 1.223442 0.985657 1.188278 1.367315 1.375400 1.380880 1.372229 1.061909 1.252816 1.500476 1.219400 1.508125 1.967103 1.331381 1.615435 1.924019 1.228690 1.640495 1.928903 1.904931 1.188796 1.654297 1.188115 2.114669 1.294385 1.674077 1.737405 1.515608 1.569346 1.588234 2.286566 2.998335 3.110801 3.133535 3.072306 3.054245 2.541894 2.821424 2.616409 2.674273 2.688407 2.471879 2.571665 2.661754 2.667969 2.672400 2.728322 2.830782 3.026426 3.166059 57.406905 57.404540 57.396931 57.389518 57.389055 57.373496 2.430887993592D+02 PT423.500S 2017-07-12T16:49:15.000+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 Br Br C C C C C C H H H H H H H H H H H H 0.004091 0.003518 -0.016870 -0.336873 -0.338496 -0.746567 -0.762262 -0.764003 0.202726 0.231001 0.235036 0.236123 0.230770 0.221187 0.223423 0.220302 0.284203 0.292798 0.284012 0.295883 0.00000 -9.90294 -0.77583 -0.75659 -0.73199 -0.67691 -0.64999 -0.60066 -0.55544 -0.52464 -0.44970 -0.43359 -0.41473 -0.40963 -0.38603 -0.35794 -0.35214 -0.34939 -0.34568 -0.32669 -0.30354 -0.30169 -0.30105 -0.24518 -0.24224 -0.24223 -0.24009 -0.06545 -0.05149 0.02981 0.03410 0.04091 0.04134 0.04251 0.05787 0.09077 0.09587 0.09666 0.10703 0.12585 0.12821 0.13794 0.13833 0.14247 0.15610 0.16501 0.18115 0.18273 0.20301 0.20722 0.22355 0.22473 0.23910 0.26935 0.27780 0.28948 0.31158 0.31563 0.32825 0.33308 0.35756 0.38670 0.39447 0.40974 0.42280 0.42766 0.45272 0.45374 0.46181 0.46698 0.47636 0.48378 0.49041 0.51109 0.51458 0.64113 0.73554 0.85238 0.92064 0.92555 0.97326 0.98395 1.01140 1.03251 1.05094 1.05959 1.08935 1.10766 1.13063 1.15363 1.21012 1.26987 1.29527 1.42077 6.24242 6.81445 22.44125 22.53638 22.55835 22.63405 22.63424 22.65720 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 O|O|O|O|O|O|O|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 -9.95868 -9.95867 -9.93119 -9.91807 -9.91805 -9.90294 -0.77583 -0.75659 -0.73199 -0.67691 -0.64999 -0.60066 -0.55544 -0.52464 -0.44970 -0.43359 -0.41473 -0.40963 -0.38603 -0.35794 -0.35214 -0.34939 -0.34568 -0.32669 -0.30354 -0.30169 -0.30105 -0.24518 -0.24224 -0.24223 -0.24009 -0.06545 -0.05149 0.02981 0.03410 0.04091 0.04134 0.04251 0.05787 0.09077 0.09587 0.09666 0.10703 0.12585 0.12821 0.13794 0.13833 0.14247 0.15610 0.16501 0.18115 0.18273 0.20301 0.20722 0.22355 0.22473 0.23910 0.26935 0.27780 0.28948 0.31158 0.31563 0.32825 0.33308 0.35756 0.38670 0.39447 0.40974 0.42280 0.42766 0.45272 0.45374 0.46181 0.46698 0.47636 0.48378 0.49041 0.51109 0.51458 0.64113 0.73554 0.85238 0.92064 0.92555 0.97326 0.98395 1.01140 1.03251 1.05094 1.05959 1.08935 1.10766 1.13063 1.15363 1.21012 1.26987 1.29527 1.42077 6.24242 6.81445 22.44125 22.53638 22.55835 22.63405 22.63424 22.65720 0.00010 -0.00011 -0.00023 -0.00011 -0.00016 -0.00004 0.16842 0.30772 0.32598 0.28208 0.16392 -0.15898 -0.10762 0.00039 0.00139 0.02520 0.06975 0.00835 0.00692 0.06889 -0.01235 -0.04965 -0.04700 -0.00466 0.00411 -0.01211 -0.02371 0.00023 0.00022 0.00030 -0.00164 -0.12304 -0.12600 -0.00734 0.00252 0.01875 0.02255 -0.00656 0.01145 -0.01662 -0.01450 -0.07146 0.03097 -0.00699 -0.02987 -0.01769 0.01228 -0.01997 -0.01086 0.00500 0.02080 -0.02662 -0.01434 0.00629 -0.03522 -0.00677 0.02989 -0.00090 0.00294 0.00882 0.04931 -0.00849 0.05344 -0.00680 -0.00888 0.09608 -0.12224 0.09511 0.03092 0.01638 -0.02173 -0.01694 0.00258 -0.01697 -0.00114 0.02931 -0.05768 0.00068 0.03738 -0.04993 -0.08298 -0.04105 0.04142 0.00345 -0.02076 0.03364 -0.00230 0.01540 -0.01481 -0.01201 -0.00174 -0.01048 0.01863 0.00020 0.01493 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-1.34106 -0.87878 0.13615 0.67783 0.73781 0.16606 0.86213 0.74351 -1.35697 0.00373 1.52045 0.11676 -0.71007 -0.03815 -0.78607 0.09433 -0.10218 -0.01973 -0.08273 0.09275 0.07848 0.05824 -0.00523 -0.01871 0.00004 -0.00039 0.00000 -0.00023 -0.00015 0.00002 0.03769 -0.04501 0.01801 0.04038 -0.03272 0.08887 -0.10010 0.02998 0.09662 -0.11825 0.04527 -0.00130 -0.13565 0.05494 -0.02693 0.01499 0.07141 0.11122 0.05306 -0.04865 0.02265 0.02827 0.04256 -0.05797 0.04183 -0.00565 0.01283 0.02246 0.00643 0.02003 -0.01922 0.01126 0.01812 0.00446 0.02998 -0.02115 -0.02105 -0.00989 0.02536 0.00259 0.06858 -0.06529 0.03186 -0.00046 0.04401 -0.08075 0.07391 -0.01865 0.10627 0.02591 0.03100 0.10412 0.01092 0.04009 0.02466 -0.00843 0.00753 -0.00827 -0.04051 0.00444 0.06584 0.05180 0.00154 -0.00244 -0.01996 -0.01680 0.01077 -0.01363 0.04689 0.04246 0.06574 -0.03316 0.06724 0.05964 -0.18227 0.02004 0.18875 0.37900 0.05917 -0.13011 0.40218 0.44292 0.45027 -0.09611 -0.13236 -0.81870 0.11016 0.38467 -0.63664 0.28049 -0.31091 -0.33324 0.07271 0.03511 0.01626 -0.01312 -0.01154 0.00004 0.00018 -0.00648 -0.00100 0.00383 -0.00082 0.00033 0.00012 0.00009 -0.00396 0.00806 -0.01019 0.00635 0.00428 0.02042 -0.02372 0.00625 0.03706 -0.05213 0.00747 -0.01112 -0.06692 0.04519 -0.03223 -0.00959 0.03998 0.09747 0.04538 -0.05526 0.05244 0.03227 0.08010 -0.10907 0.05210 -0.02154 0.02660 0.19535 0.14579 0.19879 -0.32045 0.13946 0.12774 -0.04368 0.18190 -0.37713 -0.82186 0.01420 0.48605 0.05022 0.96903 -0.42337 0.27381 -0.18460 0.50787 -0.69189 0.25669 -0.95840 0.95293 1.02853 -0.04919 1.09622 -0.23886 0.81113 0.19434 -0.19042 0.30826 -0.06536 -0.43788 -0.54170 0.56383 0.22466 0.38546 0.29832 -0.90628 -0.66170 0.30899 -0.31587 0.38231 0.00178 0.14544 -0.91434 -0.01380 -0.48447 -0.35185 -0.34281 -1.23067 -0.86641 -0.09653 0.67515 -1.04374 -0.22269 -1.15194 0.19830 0.51491 1.26344 -0.70700 -0.71755 1.32071 -0.24976 1.23802 0.41689 -0.09124 -0.09107 -0.06949 0.11097 0.10554 0.07195 0.00623 0.00793 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21357 0.76822 1.10194 1.21235 1.33685 0.34255 0.43480 0.54295 0.02738 0.02519 0.02785 1.21357 0.76824 1.10381 1.20892 1.33842 0.34425 0.43186 0.54428 0.02741 0.02512 0.02793 1.17437 0.81416 0.72457 0.56601 0.84038 0.85294 0.90234 0.02627 -0.00750 0.12160 1.17431 0.81418 0.72645 0.62168 0.83543 0.90050 0.92254 0.00941 0.15265 0.16975 1.17431 0.81418 0.72646 0.62152 0.83530 0.89996 0.92314 0.00890 0.15288 0.17061 1.17424 0.81434 0.72319 0.70731 0.92200 0.87827 0.90750 0.23609 0.15184 0.21357 1.17447 0.81413 0.72731 0.82674 0.77342 0.85849 0.94441 0.11097 0.20843 0.27779 1.17447 0.81413 0.72730 0.82695 0.77444 0.85598 0.94591 0.11083 0.20644 0.28010 0.51484 0.28953 0.51075 0.26225 0.51171 0.25640 0.51170 0.25618 0.51079 0.26215 0.51223 0.26844 0.51223 0.26774 0.50881 0.27437 0.51097 0.21137 0.51269 0.20129 0.51097 0.21149 0.51269 0.20057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br C C C C C C H H H H H H H H H H H H -0.033649 -0.033807 -0.015149 -0.326896 -0.327250 -0.728367 -0.716165 -0.716558 0.195630 0.227001 0.231884 0.232115 0.227068 0.219334 0.220029 0.216811 0.277661 0.286023 0.277541 0.286742 0.00000 -2.13449476e-03 -9.86316999e-01 -3.19504401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0054 -2.5070 -0.8121 2.6352 -93.9416 -70.0350 -68.6584 0.0600 -0.0276 0.3484 -16.3966 7.5100 8.8866 0.0600 -0.0276 0.3484 0.0851 -49.3199 -4.6965 0.0464 -39.5895 -2.4235 0.0791 -17.1846 -0.2765 0.0417 -4371.1136 -478.0024 -146.0140 3.2184 0.7475 2.2456 2.9039 0.1391 3.1609 -722.1500 -694.8107 -109.0511 17.2223 0.1145 1.0508 0 -262.25937 7.792E-9 3.175E-5 -12.1904785,5.5835236,6.6069549,0.0445752,-0.0204828,0.258995 C01[X(C6H12Br2)] -0.0021345 -0.986317 -0.3195044 @ -0.000041791 -0.000028746 -0.000004989 0.000044713 -0.000027542 -0.000000610 -0.000012642 -0.000015612 0.000022888 -0.000024838 -0.000052219 -0.000003867 0.000037214 -0.000065741 -0.000013704 -0.000007068 0.000017746 -0.000011192 0.000084863 0.000097262 0.000044722 -0.000086590 0.000089103 0.000040652 0.000004862 0.000004204 -0.000006186 0.000006318 0.000003337 0.000023597 0.000009808 0.000024038 0.000001171 0.000001601 0.000033323 -0.000001083 -0.000009537 0.000000511 0.000015759 -0.000006703 -0.000021575 -0.000038956 -0.000020059 -0.000010062 -0.000012548 0.000002798 -0.000006216 0.000001182 -0.000015327 -0.000007838 -0.000024334 -0.000003820 -0.000010190 -0.000003718 0.000015429 0.000007244 -0.000017199 0.000020768 -0.000031027 -0.000011586 231.8721999999999 AuxInfo=1/0/N:6,4,5,7,8,3,1,2/E:(2,3)(4,5)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138258 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 231.8721999999999 0 1 AuxInfo=1/0/N:6,4,5,7,8,3,1,2/E:(2,3)(4,5)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18275.inp" -scrdir="/scratch/" chk=000138258-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 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 (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| 0.000099 0.000032 0.027299 0.009807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.132667e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 330.9132644690 106 230 106 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:6,4,5,7,8,3,1,2/E:(2,3)(4,5)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.319684 0.000000 4.397638 4.397503 0.000000 2.950148 5.451943 1.560247 0.000000 5.451784 2.950075 1.560239 2.526497 0.000000 5.017651 5.016934 1.548918 2.576729 2.576976 0.000000 2.037487 6.842094 2.575177 1.530416 3.911234 3.125715 0.000000 6.844247 2.037572 2.575454 3.912392 1.530391 3.118418 5.129726 0.000000 4.656042 4.656003 1.112132 2.178515 2.178180 2.176214 2.766003 2.772014 0.000000 3.109541 5.607256 2.191303 1.107186 2.799832 2.799101 2.169261 4.254661 3.094070 0.000000 3.048206 5.361384 2.188325 1.106419 2.670055 3.521899 2.158299 4.084849 2.538935 1.779231 0.000000 5.367073 3.044154 2.187877 2.675802 1.106397 3.522288 4.083072 2.158341 2.532656 3.056629 2.343367 0.000000 5.598903 3.113484 2.191454 2.792892 1.107223 2.805930 4.252521 2.169178 3.094138 2.609869 3.036411 1.779262 0.000000 4.697607 6.074359 2.211328 2.840925 3.546591 1.104562 2.803637 4.118503 2.539808 3.150884 3.868837 4.374668 3.825620 0.000000 6.071108 4.707752 2.211377 3.546330 2.849141 1.104562 4.118162 2.802942 2.533293 3.824529 4.374968 3.872144 3.173703 1.774521 0.000000 5.164713 5.149538 2.196294 2.841316 2.833856 1.106984 3.531644 3.507558 3.101827 2.611561 3.816061 3.814812 2.610199 1.787211 1.787514 0.000000 2.546855 7.043869 2.867448 2.204401 4.237329 3.545955 1.101499 5.277028 2.606547 3.107478 2.538363 4.307943 4.814503 3.145323 4.365637 4.208857 0.000000 2.538565 7.287594 2.926212 2.214189 4.367567 2.894393 1.099652 5.473624 3.219320 2.532321 3.102423 4.771802 4.590591 2.273281 3.888604 3.199021 1.808028 0.000000 7.050897 2.547001 2.864461 4.241351 2.204516 3.528728 5.275073 1.101530 2.609159 4.819066 4.320479 2.541327 3.107633 4.359324 3.122647 4.179382 5.190057 5.684050 0.000000 7.287807 2.538412 2.930320 4.367239 2.214194 2.890398 5.477747 1.099631 3.234599 4.584307 4.771306 3.102097 2.529576 3.894564 2.283765 3.167978 5.696807 5.609285 1.808076 0.000000 C6H12Br2 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 0 231.8721999999999 AuxInfo=1/0/N:6,4,5,7,8,3,1,2/E:(2,3)(4,5)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.9285979 0.1693840 0.1620723 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= 2485 NPrTT= 11499 LenC2= 2459 LenP2D= 8799. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.080205572414 -262.111264682109 -0.031059109696 -262.256042196094 -0.144777513985 -262.257435063871 -0.001392867777 -262.259340785806 -0.001905721935 -262.259361468689 -0.000020682882 -262.259365669927 -0.000004201238 -262.259365779621 -0.000000109694 -262.259365783892 -0.000000004272 -262.259365784129 -0.000000000237 -262.259365784146 -0.000000000018 -262.259365784147 0.000000000000 -262.259365784 12 2.430888042467e+02 -1.258480786412e+03 4.222193519124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17083112. IVT= 53746 IEndB= 53746 NGot= 402653184 MDV= 386516483 LenX= 386516483 LenY= 386504806 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652874 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17078171. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.69D-15 1.59D-09 XBig12= 1.48D+02 7.07D+00. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.69D-15 1.59D-09 XBig12= 2.23D+01 1.16D+00. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 5.63D-02 3.98D-02. 60 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 1.59D-05 4.87D-04. 26 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 4.53D-10 2.86D-06. 3 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 6.88D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 272 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.445 0.052 83.170 -0.128 5.305 63.221 193.637 0.133 135.691 -0.316 13.235 105.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT457.300S 2017-07-12T16:51:43.000+02:00 -9.95868 -9.95867 -9.93119 -9.91807 -9.91805 -9.90294 -0.77583 -0.75659 -0.73199 -0.67691 -0.64999 -0.60066 -0.55544 -0.52464 -0.44970 -0.43359 -0.41473 -0.40963 -0.38603 -0.35794 -0.35214 -0.34939 -0.34568 -0.32669 -0.30354 -0.30170 -0.30105 -0.24518 -0.24224 -0.24223 -0.24009 -0.06545 -0.05149 0.02981 0.03410 0.04091 0.04134 0.04251 0.05787 0.09077 0.09587 0.09666 0.10703 0.12585 0.12821 0.13794 0.13833 0.14247 0.15610 0.16501 0.18115 0.18273 0.20301 0.20722 0.22355 0.22473 0.23910 0.26935 0.27780 0.28948 0.31158 0.31563 0.32825 0.33308 0.35756 0.38670 0.39447 0.40974 0.42280 0.42766 0.45272 0.45374 0.46181 0.46698 0.47636 0.48378 0.49041 0.51109 0.51458 0.64113 0.73554 0.85238 0.92064 0.92555 0.97326 0.98395 1.01140 1.03251 1.05094 1.05959 1.08935 1.10766 1.13063 1.15363 1.21012 1.26988 1.29527 1.42077 6.24242 6.81445 22.44125 22.53638 22.55835 22.63405 22.63424 22.65720 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 Br Br C C C C C C H H H H H H H H H H H H -0.033651 -0.033808 -0.015155 -0.326897 -0.327245 -0.728353 -0.716160 -0.716557 0.195633 0.227001 0.231884 0.232114 0.227067 0.219332 0.220028 0.216806 0.277659 0.286022 0.277539 0.286741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br C C C C C C -0.033651 -0.033808 0.180478 0.131988 0.131936 -0.072187 -0.152479 -0.152276 0.00000 -6.39854370e-04 9.88682700e-01 3.12125171e-01 1.42445481e+02 5.21101198e-02 8.31700476e+01 -1.28066647e-01 5.30518977e+00 6.32209584e+01 -3.6490 -0.0004 -0.0004 -0.0002 7.1051 16.5941 50.8557 51.8576 67.0638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6531 51.4921 66.4924 87.1218 102.0266 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