Gaussian 09 GINC-KIMIK2104 CBGUSER 000138789 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.43189999999993 0 1 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13108.inp" -scrdir="/scratch/" chk=000138789.chk nprocshared=8 mem=21GB #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 000138789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 35 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 7 4 5 6 7 10 8 11 12 13 14 9 9 15 1.9003 1.7291 1.3949 1.3948 1.4913 1.395 1.0879 1.3949 1.0867 1.0952 1.0955 1.0945 1.3949 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 3 3 3 12 12 13 2 2 4 5 5 9 1 1 7 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 12 13 14 13 14 14 4 9 9 9 15 15 7 8 8 120.0063 120.0332 119.9604 120.0028 119.6585 120.3386 119.9958 120.709 119.2951 111.0628 111.2583 110.0728 106.9662 108.7585 108.6197 117.5054 122.501 119.9936 120.004 118.8461 121.1499 122.602 117.4005 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 2 2 4 4 5 5 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 12 13 14 12 13 14 2 9 2 9 9 15 9 15 1 8 1 8 1 7 1 7 0.0 -179.8876 -179.9911 0.1213 0.0047 179.887 179.9959 -0.1219 33.1056 152.1417 -87.3997 -146.8856 -27.8494 92.6092 -179.9681 -0.0047 -0.0813 179.882 -0.0047 179.9733 -179.8886 0.0894 -0.0572 179.9662 179.9813 0.0047 -179.9778 0.0 0.0447 -179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2415 NPrTT= 11667 LenC2= 2331 LenP2D= 8373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 6.77D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.01635 0.02150 0.02156 0.02156 0.02156 0.02156 0.02156 0.02158 0.02161 0.07141 0.07303 0.14276 0.16000 0.16000 0.16001 0.16025 0.16376 0.16669 0.19337 0.22712 0.24193 0.25005 0.25031 0.25160 0.28023 0.34141 0.34218 0.34288 0.34529 0.35165 0.35184 0.35437 0.42178 0.42865 0.46094 0.46486 0.46801 0.51175 RFO step: Lambda=-1.72925533D-06. 1 2 0.00052845 0.00000042 0.00000033 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.68893 3.42735 2.67668 2.68020 2.86816 2.66510 2.06942 2.66682 2.07067 2.08602 2.08575 2.09233 2.66830 2.66849 2.06711 2.06241 2.10338 2.11724 2.10956 2.09962 2.07400 2.11375 2.09083 2.07860 1.94773 1.94400 1.93583 1.88710 1.87243 1.87344 2.05770 2.12233 2.10315 2.09739 2.10305 2.08274 2.12896 2.07414 2.08009 -0.00640 3.13506 3.11682 -0.02491 0.00604 -3.13429 -3.11702 0.02583 0.56919 2.68014 -1.51752 -2.59136 -0.48041 1.60511 3.14126 0.00348 -0.00020 -3.13797 -0.00275 -3.13995 3.13759 0.00039 0.00105 -3.13766 3.13868 -0.00002 -3.13914 -0.00034 -0.00188 3.13692 -0.00024 0.00024 0.00013 -0.00005 0.00006 0.00007 -0.00013 -0.00001 -0.00005 -0.00003 -0.00006 -0.00005 -0.00010 0.00037 0.00002 0.00004 0.00003 -0.00007 -0.00016 -0.00002 0.00018 0.00001 0.00000 0.00000 0.00007 0.00007 0.00000 -0.00012 -0.00001 -0.00002 -0.00019 -0.00013 0.00032 0.00012 -0.00018 0.00006 0.00028 0.00004 -0.00032 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00207 0.00003 -0.00020 -0.00025 -0.00044 -0.00009 -0.00015 0.00000 -0.00014 -0.00010 0.00002 -0.00039 0.00001 -0.00008 -0.00009 0.00002 0.00007 -0.00051 0.00038 0.00012 0.00030 -0.00032 0.00002 -0.00001 0.00017 -0.00021 0.00039 -0.00015 -0.00017 -0.00066 -0.00025 0.00091 -0.00006 0.00039 -0.00033 0.00028 0.00027 -0.00055 -0.00012 -0.00029 -0.00025 -0.00041 0.00012 0.00029 0.00024 0.00042 -0.00032 0.00028 0.00002 -0.00045 0.00015 -0.00011 0.00002 -0.00001 0.00019 0.00015 0.00002 -0.00003 -0.00015 -0.00020 0.00016 0.00012 0.00020 0.00015 -0.00020 -0.00016 -0.00015 -0.00011 -0.00123 0.00011 0.00032 0.00007 0.00023 0.00030 -0.00029 -0.00002 -0.00009 0.00005 -0.00006 -0.00008 0.00000 0.00083 0.00014 0.00022 0.00007 -0.00028 -0.00055 -0.00032 0.00087 -0.00014 0.00022 -0.00008 0.00035 0.00017 0.00025 -0.00113 0.00020 0.00012 -0.00047 -0.00045 0.00092 0.00053 -0.00119 0.00067 0.00096 0.00002 -0.00098 0.00013 0.00045 0.00068 0.00099 -0.00007 -0.00061 -0.00063 -0.00116 0.00005 -0.00103 -0.00060 0.00062 -0.00047 -0.00003 -0.00023 0.00001 -0.00055 -0.00030 -0.00013 -0.00009 0.00041 0.00045 0.00018 0.00003 -0.00007 -0.00022 0.00013 0.00027 0.00008 0.00023 -0.00170 0.00218 0.00035 -0.00012 -0.00002 -0.00013 -0.00038 -0.00016 -0.00009 -0.00009 -0.00016 -0.00007 -0.00039 0.00084 0.00006 0.00013 0.00009 -0.00021 -0.00105 0.00006 0.00099 0.00015 -0.00010 -0.00006 0.00034 0.00034 0.00003 -0.00074 0.00005 -0.00005 -0.00113 -0.00070 0.00182 0.00047 -0.00081 0.00034 0.00124 0.00028 -0.00152 0.00001 0.00017 0.00043 0.00058 0.00004 -0.00032 -0.00038 -0.00074 -0.00027 -0.00075 -0.00057 0.00016 -0.00032 -0.00014 -0.00021 0.00000 -0.00036 -0.00015 -0.00011 -0.00011 0.00025 0.00025 0.00035 0.00015 0.00013 -0.00007 -0.00007 0.00012 -0.00007 0.00012 3.68723 3.42953 2.67703 2.68008 2.86814 2.66497 2.06904 2.66666 2.07058 2.08593 2.08559 2.09227 2.66791 2.66933 2.06717 2.06254 2.10347 2.11703 2.10851 2.09968 2.07499 2.11390 2.09074 2.07854 1.94806 1.94434 1.93587 1.88636 1.87248 1.87339 2.05658 2.12163 2.10497 2.09786 2.10224 2.08308 2.13020 2.07442 2.07856 -0.00638 3.13523 3.11725 -0.02433 0.00608 -3.13461 -3.11740 0.02509 0.56892 2.67939 -1.51810 -2.59120 -0.48073 1.60497 3.14105 0.00348 -0.00056 -3.13812 -0.00285 -3.14007 3.13785 0.00063 0.00140 -3.13751 3.13881 -0.00009 -3.13921 -0.00022 -0.00195 3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000108 0.001811 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973947e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 7 4 5 6 7 10 8 11 12 13 14 9 9 15 1.9521 1.8137 1.4164 1.4183 1.5178 1.4103 1.0951 1.4112 1.0958 1.1039 1.1037 1.1072 1.412 1.4121 1.0939 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 4 4 5 3 3 7 3 3 8 3 3 3 12 12 13 2 2 4 5 5 9 1 1 7 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 12 13 14 13 14 14 4 9 9 9 15 15 7 8 8 118.1675 120.5148 121.3092 120.869 120.2994 118.8316 121.109 119.7959 119.0951 111.5965 111.3831 110.9152 108.1229 107.2824 107.3401 117.8976 121.6004 120.5016 120.1718 120.4957 119.332 121.9804 118.8393 119.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 2 2 4 4 5 5 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 12 13 14 12 13 14 2 9 2 9 9 15 9 15 1 8 1 8 1 7 1 -0.3664 179.6257 178.5808 -1.4271 0.3463 -179.5816 -178.5921 1.48 32.6122 153.561 -86.9476 -148.4741 -27.5254 91.966 179.9809 0.1995 -0.0113 -179.7927 -0.1575 -179.9061 179.7709 0.0223 0.0602 -179.7745 179.8334 -0.0014 -179.8595 -0.0195 -0.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.350909 0.000000 4.688933 3.984292 0.000000 4.195374 2.676525 1.394861 0.000000 4.145495 4.518032 1.394768 2.415967 0.000000 6.180036 5.169695 1.491307 2.500378 2.499383 0.000000 2.900590 1.729126 2.416102 1.394975 2.789924 3.782126 0.000000 2.827937 4.029756 2.415871 2.789692 1.394898 3.781324 2.416086 0.000000 1.900327 2.743639 2.789775 2.416019 2.416167 4.281082 1.394894 1.394996 0.000000 5.059825 2.806801 2.151997 1.087942 3.399580 2.701815 2.159336 3.877619 3.404261 0.000000 4.973579 5.604741 2.162042 3.405489 1.086719 2.718132 3.876582 2.147125 3.396170 4.302647 0.000000 6.663974 5.165784 2.144201 2.665960 3.352282 1.095250 4.032267 4.515395 4.785392 2.473254 3.685697 0.000000 6.643779 6.029537 2.146792 3.372112 2.646389 1.095472 4.531042 4.020113 4.788040 3.698698 2.452205 1.760642 0.000000 6.636551 5.564192 2.131278 2.997016 3.033427 1.094503 4.252432 4.278016 4.768928 3.086391 3.166649 1.780028 1.778662 0.000000 2.931231 4.909650 3.393071 3.876574 2.142548 4.640840 3.408804 1.087040 2.167138 4.964457 2.451095 5.447152 4.700775 5.101197 0.000000 1.6112187 0.6358240 0.4572362 -9.92093 -9.91583 -9.89889 -9.19534 -7.02090 -7.00729 -7.00644 -0.84618 -0.79085 -0.77117 -0.70679 -0.68417 -0.62944 -0.57295 -0.53812 -0.46816 -0.45309 -0.42372 -0.40219 -0.39706 -0.38113 -0.36772 -0.35883 -0.33268 -0.32436 -0.30508 -0.28246 -0.28144 -0.25342 -0.23417 -0.21717 -0.05553 -0.04787 -0.04436 0.02518 0.05210 0.05261 0.06202 0.08310 0.09438 0.10559 0.13804 0.14853 0.15622 0.16213 0.17808 0.18539 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-0.65866 -0.90480 -0.00041 0.00883 -0.00858 0.11027 -0.02507 0.01995 -0.00456 0.01319 0.00503 0.00385 -0.00098 -0.01742 -0.00032 0.00002 -0.00143 0.00310 -0.00112 0.00153 -0.00108 0.00167 -0.00002 0.00084 -0.00015 0.00000 0.00048 0.00888 0.00995 -0.01120 -0.00330 -0.01268 0.00210 -0.00759 -0.02160 -0.03317 -0.00464 -0.08347 0.12110 -0.01170 0.01186 0.00505 0.03487 0.00731 0.14919 0.00263 0.06280 0.00912 -0.00850 -0.00070 -0.00012 -0.00560 0.01825 -0.16449 -0.02642 0.29186 0.02661 -0.08755 -0.05655 -0.05350 -0.42331 0.74119 -0.02287 -0.53831 0.11076 -0.47463 0.74380 -0.08183 -0.07887 -0.16986 0.82589 -0.69484 1.22302 -0.26225 0.86078 -0.91215 -0.39471 -1.41233 -0.95330 0.51870 -1.67488 1.43125 0.35501 -0.09805 0.25479 0.25210 0.69570 0.05795 0.08180 -0.06310 0.24679 -2.52280 -1.73453 1.70522 -0.53013 -0.52506 -1.98743 -0.45739 0.28082 -0.70591 0.28239 0.00307 -1.33046 0.82783 0.29295 -0.83797 0.71635 1.53716 -0.44941 -2.69604 -0.56022 2.23228 3.05210 0.00033 0.03769 0.02947 -0.79806 0.12765 -0.04581 0.04378 -0.15433 -0.08357 -0.04163 0.01966 0.09487 -0.00980 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21303 0.79037 0.96370 1.34688 1.35768 0.18280 0.49429 0.54459 0.00825 0.02558 0.02294 0.74382 1.22403 0.97455 1.00961 1.09075 0.92332 1.79572 1.79073 1.80222 0.22724 0.22778 0.22748 0.84121 0.77652 0.91543 0.76774 0.68297 0.95583 1.17438 0.81403 0.76264 0.33796 0.91780 0.92628 0.75666 -0.14410 -0.25564 0.20475 1.17433 0.81399 0.75071 0.52293 0.90129 0.95135 0.78965 0.02753 0.21964 0.22686 1.17435 0.81405 0.75376 0.52656 0.92717 0.93413 0.77540 0.15009 0.12221 0.24272 1.17414 0.81431 0.72561 0.71759 0.88232 0.94097 0.93478 0.14090 0.24237 0.23024 1.17435 0.81391 0.74838 0.62384 0.89753 0.85947 0.84887 -0.01817 -0.10310 0.23775 1.17437 0.81405 0.75800 0.49010 0.91991 0.94273 0.76688 -0.05710 0.13753 0.21718 1.17440 0.81397 0.73912 0.67397 0.80119 0.92791 0.85134 -0.02975 -0.02026 0.27035 0.51463 0.21767 0.51874 0.23242 0.51322 0.25802 0.51331 0.25864 0.51112 0.24605 0.51556 0.22817 3.1973 0.6757 0.0506 3.2683 -66.6277 -64.7769 -71.4926 -1.1576 0.0922 -0.0029 1.0047 2.8555 -3.8602 -1.1576 0.0922 -0.0029 113.7821 21.0301 0.8823 40.4527 7.4201 0.0827 35.2800 2.5809 -0.6247 -0.1427 -1675.2712 -733.5285 -91.0109 5.2214 -0.4824 16.3604 1.0271 2.9904 -0.3617 -403.7921 -310.4447 -151.3347 -0.9879 -2.2645 4.4897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.398062 0.000000 4.805459 4.105992 0.000000 4.270705 2.769838 1.416438 0.000000 4.238736 4.622726 1.418303 2.431978 0.000000 6.322996 5.307723 1.517766 2.548156 2.559780 0.000000 2.953670 1.813675 2.458687 1.410313 2.809840 3.848629 0.000000 2.909300 4.125882 2.464018 2.816364 1.411219 3.859418 2.435586 0.000000 1.952100 2.822584 2.853738 2.450352 2.447185 4.371292 1.412005 1.412105 0.000000 5.116313 2.860351 2.184186 1.095092 3.432643 2.763551 2.162814 3.911247 3.432817 0.000000 5.075251 5.718466 2.181000 3.429650 1.095750 2.773309 3.905505 2.167039 3.433264 4.347426 0.000000 6.817332 5.306557 2.180709 2.723863 3.423972 1.103875 4.111177 4.608284 4.889917 2.539857 3.752907 0.000000 6.806912 6.184435 2.177934 3.428941 2.715991 1.103729 4.610327 4.109943 4.891579 3.769613 2.513505 1.787379 0.000000 6.783294 5.707479 2.174709 3.058265 3.105938 1.107214 4.327069 4.363841 4.865276 3.165203 3.238227 1.780636 1.781179 0.000000 2.986914 4.990980 3.455052 3.910220 2.180562 4.738803 3.425061 1.093868 2.168858 5.005061 2.499193 5.558333 4.815181 5.207326 0.000000 1.5579419 0.6070076 0.4380303 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= 110 110 110 111 111 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2415 NPrTT= 11667 LenC2= 2322 LenP2D= 8298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 7.67D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -743.126552696149 -743.159740855817 -0.033188159668 -743.293778089607 -0.134037233790 -743.290936038643 0.002842050964 -743.309836565108 -0.018900526465 -743.311937780216 -0.002101215108 -743.311960196426 -0.000022416210 -743.311973750940 -0.000013554514 -743.311974055493 -0.000000304553 -743.311974170874 -0.000000115381 -743.311974172140 -0.000000001266 -743.311974172463 -0.000000000323 -743.311974172480 -0.000000000016 -743.311974172474 0.000000000006 -743.311974172 14 7.322602931806e+02 -2.647640177884e+03 7.211032062501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20320319. IVT= 57097 IEndB= 57097 NGot= 2818572288 MDV= 2799192756 LenX= 2799192756 LenY= 2799179994 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.25792569e+00 2.65825088e-01 1.99228199e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 17 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021185882 0.003178813 -0.000088508 -0.027172387 -0.028983215 -0.000075565 0.012037697 -0.002341168 -0.002201075 0.002536597 -0.003301897 0.000132179 -0.001745465 0.008831767 0.000285545 0.007462267 -0.002376596 -0.003623334 0.013678044 0.010116176 0.000687801 0.003979710 0.010717269 0.000661966 -0.001251535 0.005347674 -0.000125915 -0.000464129 -0.004751095 -0.000379151 0.004454257 0.003537708 -0.000386435 0.002653290 -0.005937867 -0.000553022 0.003923369 0.004251848 -0.000152426 0.005844551 -0.001729293 0.005938674 -0.004750384 0.003439876 -0.000120733 0.028983215 0.008239583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.319454575007 -743.319481029395 -0.000026454388 -743.319476195921 0.000004833474 -743.319485271546 -0.000009075625 -743.319485396259 -0.000000124714 -743.319485433967 -0.000000037708 -743.319485435080 -0.000000001112 -743.319485435174 -0.000000000094 -743.319485435188 -0.000000000015 -743.319485435191 -0.000000000002 -743.319485435 10 7.316902191575e+02 -2.628989213566e+03 7.121397667756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20319889. IVT= 57097 IEndB= 57097 NGot= 2818572288 MDV= 2799192756 LenX= 2799192756 LenY= 2799179994 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= 6216 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 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 -100.712034 -9.982476 -9.975562 -9.938874 -9.932624 -9.929257 -9.924928 -9.907610 -9.191006 -7.017035 -7.003030 -7.002398 -0.829053 -0.776251 -0.762853 -0.704939 -0.683124 -0.631130 -0.570290 -0.538231 -0.465137 -0.447666 -0.421224 -0.397719 -0.391199 -0.381047 -0.361146 -0.359935 -0.332345 -0.326967 -0.297798 -0.281140 -0.279766 -0.253307 -0.236207 -0.220881 -0.064075 -0.060491 -0.055634 -0.003841 0.050535 0.052857 0.057682 0.073931 0.089039 0.101393 0.133438 0.141811 0.150936 0.157859 0.169964 0.182401 0.212123 0.230164 0.235083 0.258001 0.286776 0.292111 0.321350 0.325311 0.339826 0.348701 0.353539 0.369449 0.377827 0.385560 0.396622 0.407089 0.410804 0.419660 0.423715 0.429770 0.461854 0.489337 0.508048 0.529743 0.563774 0.602707 0.619113 0.670962 0.689537 0.698528 0.725421 0.766530 0.804734 0.880355 0.905921 0.930306 0.957276 0.985956 1.036751 1.058829 1.069780 1.120050 1.152266 1.252777 1.272298 1.403053 5.871135 5.896991 5.912546 7.577824 8.875322 22.255044 22.498429 22.547645 22.603196 22.637666 22.658405 22.760964 217.732593 137.016849 15.956110 15.956955 15.956670 15.955008 15.954139 15.955079 15.956073 21.398181 20.478763 20.497645 20.497989 1.721416 2.308406 0.946535 1.336399 1.988851 1.498994 1.494550 1.628361 1.156466 1.288787 1.549923 1.593952 0.927503 1.202798 1.142439 1.076589 1.516236 1.387447 1.735039 2.010590 0.871468 1.148852 1.473332 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-0.02902 0.14580 -0.09376 -0.37190 -0.00630 0.01683 0.41327 0.01930 0.43530 0.05132 -0.33659 0.03778 -1.43944 0.21330 -0.08079 0.87649 -0.29530 1.25300 -1.41979 -0.61067 0.80663 -0.53847 -0.60016 -0.04047 0.03034 0.01846 0.00363 0.00084 -0.04877 -0.01769 -0.07162 -0.05694 0.03103 -0.09477 0.05890 -0.00359 0.01371 -0.00519 0.00000 -0.00001 -0.00040 0.00003 -0.00009 -0.00015 -0.00036 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.02366 -0.03328 0.01079 -0.05348 0.04878 0.01060 0.11819 -0.03749 -0.08253 0.00167 0.17365 0.13251 -0.00583 0.01936 0.05472 0.00124 0.00182 0.14750 0.00052 0.02254 -0.00219 -0.01877 0.00067 0.00048 -0.05898 0.00461 -0.00200 -0.00959 0.00634 0.00009 -0.02053 -0.00085 0.02644 -0.01854 0.03699 -0.03093 -0.09160 -0.01911 -0.06212 -0.07820 0.06073 -0.04954 -0.01342 0.11158 0.06689 -0.03592 0.03400 0.03272 0.04241 -0.08973 0.05730 0.00035 0.04673 -0.02427 0.05121 0.06608 0.01323 -0.03284 0.03905 0.08489 0.00641 0.02871 0.02761 -0.02256 -0.17890 0.00733 -0.04717 0.01773 -0.02130 -0.07557 -0.03242 -0.00503 -0.02417 0.01980 0.04298 0.30833 -0.24598 -0.11827 0.13975 -0.20543 -0.15317 0.11116 0.99408 -0.19691 -0.66064 -0.89220 -0.00051 0.01084 -0.00683 0.11018 -0.02143 0.02028 -0.00248 0.01327 0.00345 0.00214 -0.00242 -0.01769 -0.00024 0.00002 -0.00130 0.00285 -0.00113 0.00143 -0.00108 0.00213 0.00012 0.00064 -0.00015 0.00000 0.00043 0.01039 0.01033 -0.00906 -0.00358 -0.01151 0.00154 -0.00423 -0.01654 -0.03801 -0.00516 0.10776 0.10690 -0.00528 0.02234 0.02664 0.00251 0.04574 0.14449 -0.00007 0.05292 -0.00545 -0.00260 0.00019 0.00071 -0.15062 0.00940 -0.00392 0.03383 0.31555 0.01011 -0.01023 0.04089 -0.01860 -0.42938 0.64155 -0.16233 -0.71399 -0.04421 -0.61846 -0.62868 -0.05939 -0.10823 -0.12062 0.80965 1.12407 -0.49143 -0.13526 -0.65064 1.07171 -1.69798 0.17416 -0.80062 0.68979 -0.81510 1.05982 1.17521 0.43002 -0.41194 0.31979 0.53472 0.08285 0.15021 0.04608 -0.25438 -2.36378 -2.40056 0.18821 -0.59311 -0.59417 -2.03598 0.28522 0.41969 -0.70429 0.29502 0.27178 -1.27941 0.69131 0.53184 0.70247 1.27095 1.16063 -0.17565 -2.56785 0.63659 2.30721 3.03780 0.00057 0.02062 0.03151 -0.81960 0.12457 -0.04975 0.02468 -0.15968 -0.07145 -0.02223 0.03887 0.10079 -0.00667 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21472 0.78520 0.94462 1.35144 1.35840 0.18746 0.50612 0.55035 0.00823 0.02513 0.02320 0.74384 1.22401 0.97481 1.00993 1.09191 0.92618 1.79477 1.79019 1.80240 0.22767 0.22821 0.22772 0.82469 0.76459 0.91465 0.78676 0.71316 0.97073 1.17444 0.81407 0.76092 0.37786 0.90424 0.91226 0.75152 -0.13664 -0.23773 0.20847 1.17437 0.81403 0.75154 0.53999 0.89026 0.94733 0.78225 0.01619 0.21090 0.23310 1.17439 0.81409 0.75357 0.54292 0.91738 0.92565 0.76940 0.14030 0.11105 0.24698 1.17419 0.81434 0.72365 0.73199 0.86876 0.93610 0.92923 0.14308 0.24540 0.23080 1.17447 0.81394 0.74574 0.65968 0.87303 0.83026 0.83847 -0.03039 -0.09819 0.23981 1.17440 0.81409 0.75785 0.50766 0.90869 0.93652 0.76555 -0.05970 0.13955 0.22367 1.17448 0.81400 0.74042 0.68665 0.78197 0.91589 0.83947 -0.00379 -0.02660 0.26788 0.51090 0.22570 0.51444 0.24369 0.50929 0.26006 0.50953 0.26213 0.50600 0.25190 0.51170 0.23546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl C C C C C C C H H H H H H 0.045140 -0.016228 0.470586 -0.359949 -0.395732 -0.797538 -0.046813 -0.168293 -0.190377 0.263393 0.241866 0.230652 0.228343 0.242104 0.252847 0.00000 1.37170210e+00 3.34242731e-01 1.79220806e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4865 0.8496 0.0456 3.5888 -66.2014 -65.0288 -72.0611 -1.6168 0.1471 -0.0075 1.5624 2.7349 -4.2973 -1.6168 0.1471 -0.0075 122.8401 22.9223 0.3409 43.3691 8.0104 0.1900 37.4897 3.0387 -0.9944 -0.2263 -1748.1656 -756.0944 -92.2127 -1.8504 3.8023 10.9675 0.2076 7.0682 -1.3614 -422.7169 -327.7932 -156.0640 -1.4173 -1.3755 2.8527 0 -743.3194854 6.336E-9 2.379E-4 1.1615899,2.0333603,-3.1949502,-1.2020718,0.1093332,-0.0055469 C01 [X(C7H6Br1Cl1)] 1.3717021 0.3342427 0.0179221 @ 0.000247028 0.000000244 0.000001431 -0.000139891 -0.000199191 -0.000007967 -0.000069732 0.000157429 0.000056007 -0.000102662 -0.000610311 -0.000028769 0.000093061 0.000105187 -0.000032069 -0.000016689 0.000049315 0.000067933 0.000488951 0.000731821 0.000007732 0.000245469 0.000004503 -0.000003280 -0.000959263 -0.000395550 0.000000785 0.000056026 0.000154939 0.000021438 -0.000034660 -0.000032534 0.000027113 0.000072771 0.000073852 -0.000037130 0.000020894 -0.000105875 -0.000028743 -0.000005711 0.000016692 -0.000044868 0.000104408 0.000049479 0.000000387 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000138789 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.43189999999993 0 1 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5675.inp" -scrdir="/scratch/" chk=000138789-Freq.chk nprocshared=8 mem=21GB #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 000138789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 35 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 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 (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| 0.001003 0.000243 0.164240 0.044216 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.420191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 441.8397605293 111 247 111 36 36 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.398061 0.000000 4.805459 4.105992 0.000000 4.270704 2.769837 1.416438 0.000000 4.238736 4.622726 1.418303 2.431978 0.000000 6.322996 5.307723 1.517766 2.548156 2.559780 0.000000 2.953669 1.813675 2.458688 1.410313 2.809840 3.848629 0.000000 2.909300 4.125883 2.464018 2.816364 1.411220 3.859418 2.435587 0.000000 1.952100 2.822584 2.853737 2.450352 2.447185 4.371292 1.412005 1.412106 0.000000 5.116312 2.860350 2.184187 1.095093 3.432643 2.763552 2.162815 3.911247 3.432817 0.000000 5.075250 5.718465 2.181000 3.429650 1.095750 2.773309 3.905505 2.167039 3.433263 4.347427 0.000000 6.817332 5.306557 2.180709 2.723864 3.423972 1.103875 4.111178 4.608284 4.889917 2.539857 3.752907 0.000000 6.806911 6.184434 2.177933 3.428941 2.715990 1.103729 4.610327 4.109942 4.891578 3.769613 2.513505 1.787379 0.000000 6.783294 5.707479 2.174709 3.058266 3.105938 1.107214 4.327069 4.363842 4.865276 3.165203 3.238227 1.780636 1.781178 0.000000 2.986914 4.990980 3.455053 3.910220 2.180563 4.738803 3.425061 1.093868 2.168859 5.005062 2.499193 5.558333 4.815181 5.207327 0.000000 C7H6BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.43189999999993 AuxInfo=1/0/N:6,5,8,4,3,9,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrClC3C3C3CC3C3C3HHHHHH/rB:;;s3;s3;s3;s2s4;s5;s1s7s8;s4;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 1.5579421 0.6070076 0.4380304 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= 2415 NPrTT= 11667 LenC2= 2322 LenP2D= 8298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 7.67D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -743.155470092077 -743.179690906580 -0.024220814502 -743.301147969055 -0.121457062476 -743.295737973133 0.005409995922 -743.316372272886 -0.020634299753 -743.319372496138 -0.003000223252 -743.319399940801 -0.000027444663 -743.319419676813 -0.000019736012 -743.319420066556 -0.000000389743 -743.319420220481 -0.000000153925 -743.319420223850 -0.000000003369 -743.319420224238 -0.000000000388 -743.319420224291 -0.000000000053 -743.319420224290 0.000000000002 -743.319420224 14 7.316903621288e+02 -2.628989609661e+03 7.121400667783e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20320069. IVT= 57277 IEndB= 57277 NGot= 2818572288 MDV= 2799192576 LenX= 2799192576 LenY= 2799179814 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572023 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20308824. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 5.62D-15 2.08D-09 XBig12= 2.70D+02 8.00D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.62D-15 2.08D-09 XBig12= 5.65D+01 1.80D+00. 45 vectors produced by pass 2 Test12= 5.62D-15 2.08D-09 XBig12= 6.83D-01 1.97D-01. 45 vectors produced by pass 3 Test12= 5.62D-15 2.08D-09 XBig12= 1.35D-03 6.15D-03. 34 vectors produced by pass 4 Test12= 5.62D-15 2.08D-09 XBig12= 1.73D-07 6.38D-05. 6 vectors produced by pass 5 Test12= 5.62D-15 2.08D-09 XBig12= 1.70D-11 5.75D-07. 1 vectors produced by pass 6 Test12= 5.62D-15 2.08D-09 XBig12= 3.98D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.970 5.555 103.379 -0.455 0.094 41.127 258.114 13.390 203.870 -0.714 0.252 59.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.300S 2017-07-12T11:01:46.000+02:00 -100.71202 -9.98247 -9.97557 -9.93887 -9.93262 -9.92925 -9.92492 -9.90761 -9.19099 -7.01702 -7.00301 -7.00238 -0.82905 -0.77625 -0.76286 -0.70494 -0.68312 -0.63113 -0.57029 -0.53823 -0.46514 -0.44766 -0.42122 -0.39771 -0.39119 -0.38105 -0.36114 -0.35993 -0.33234 -0.32696 -0.29779 -0.28114 -0.27978 -0.25330 -0.23620 -0.22089 -0.06407 -0.06049 -0.05563 -0.00384 0.05049 0.05288 0.05772 0.07393 0.08904 0.10140 0.13345 0.14181 0.15093 0.15786 0.16997 0.18241 0.21212 0.23015 0.23509 0.25802 0.28680 0.29224 0.32135 0.32530 0.33984 0.34871 0.35355 0.36945 0.37781 0.38555 0.39662 0.40706 0.41081 0.41964 0.42370 0.42975 0.46181 0.48932 0.50802 0.52969 0.56375 0.60270 0.61907 0.67094 0.68956 0.69852 0.72530 0.76655 0.80472 0.88036 0.90594 0.93028 0.95728 0.98594 1.03674 1.05882 1.06977 1.12009 1.15232 1.25278 1.27229 1.40306 5.87111 5.89696 5.91253 7.57785 8.87533 22.25505 22.49843 22.54765 22.60320 22.63767 22.65841 22.76097 217.73261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl C C C C C C C H H H H H H 0.045175 -0.016218 0.470592 -0.359878 -0.395785 -0.797489 -0.046716 -0.168147 -0.190606 0.263327 0.241887 0.230633 0.228336 0.242079 0.252811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Cl C C C C C C C 0.045175 -0.016218 0.470592 -0.096551 -0.153898 -0.096441 -0.046716 0.084663 -0.190606 0.00000 -1.30056586e+00 -5.49057122e-01 2.30902804e-02 1.45970486e+02 5.55482974e+00 1.03378851e+02 -4.54681771e-01 9.37546814e-02 4.11270813e+01 -8.4075 -7.3985 0.0025 0.0027 0.0031 1.7564 19.0336 92.3351 152.7452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4406 92.3329 152.7450 170.7507 220.9378 287.1117 290.6099 402.8799 424.9715 436.9653 544.9262 578.7216 668.5137 692.6278 815.5077 839.1990 876.8317 957.2472 991.5049 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