Gaussian 09 GINC-KIMIK2065 CBGUSER 000209456 EM64L-G09RevD.01 12-Nov-2017 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 312.3546999999999 0 1 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32305.inp" -scrdir="/scratch/" chk=000209456.chk nprocshared=4 mem=3GB #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 000209456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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 4 5 6 6 6 7 7 8 9 9 10 11 11 13 14 14 14 8 10 12 13 7 13 16 8 9 11 10 15 12 12 17 14 18 19 1.9373 1.7205 1.7117 1.7094 1.2122 1.4254 1.4093 1.0307 1.4176 1.4086 1.3947 1.3935 1.1019 1.4017 1.3966 1.0942 1.5129 1.112 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 6 6 8 2 2 7 7 7 10 3 3 9 8 8 12 4 4 10 5 5 6 1 1 1 13 13 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 16 16 8 9 9 7 11 11 10 15 15 9 12 12 12 17 17 10 11 11 6 14 14 13 18 19 18 19 19 124.5762 115.7542 119.631 119.3138 122.3678 118.3168 120.6705 117.6721 121.6574 119.8652 120.4675 119.6672 119.3447 119.5677 121.0876 119.1401 120.488 120.372 120.3068 119.7605 119.9327 124.0721 122.1567 113.7701 110.7355 108.8631 109.2787 109.8443 111.3573 106.6483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 16 7 7 16 16 6 6 9 9 6 6 8 8 2 2 7 7 7 7 15 15 3 3 9 9 8 8 17 17 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 8 9 5 14 5 14 2 11 2 11 10 15 10 15 12 17 12 17 3 12 3 12 4 11 4 11 4 10 4 10 1 18 19 1 18 19 -177.5385 2.9263 0.1854 -179.3497 2.6209 -177.7506 -175.0207 4.6078 0.5921 -179.4019 -179.8539 0.1521 179.4094 -0.6889 -0.1301 179.7716 179.917 -0.074 -0.0889 179.9201 -179.9642 0.0493 0.1333 -179.8532 0.01 -179.9703 179.9965 0.0162 -179.9772 0.0032 0.0137 179.9941 -146.9088 -26.6338 91.2814 33.4547 153.7297 -88.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 5565 NPrTT= 26626 LenC2= 4877 LenP2D= 15708. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 3.17D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.01356 0.01465 0.01566 0.01754 0.01938 0.02011 0.02066 0.02098 0.02104 0.02122 0.02136 0.02147 0.03502 0.06664 0.07475 0.14356 0.15898 0.16002 0.16024 0.16122 0.16455 0.20214 0.23174 0.23366 0.23898 0.24611 0.24945 0.24991 0.25000 0.25717 0.27926 0.28517 0.32428 0.32774 0.33415 0.34133 0.34352 0.34657 0.35817 0.38719 0.40944 0.41667 0.42657 0.43595 0.44094 0.45947 0.46024 0.50557 0.56517 0.93882 RFO step: Lambda=-2.90529874D-06. 1 2 3 0.00133384 0.00000126 0.00000000 0.00000421 0.00000414 0.00000414 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 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 3.84202 3.44992 3.41070 3.40825 2.39696 2.67425 2.60857 1.94572 2.68740 2.68392 2.64905 2.65826 2.06294 2.66756 2.66619 2.06421 2.89285 2.07932 2.07918 2.22391 2.02624 2.03303 2.08022 2.14722 2.05574 2.08601 2.06455 2.13262 2.09848 2.07712 2.10759 2.06057 2.11078 2.11183 2.08127 2.10376 2.09816 2.12870 2.06807 2.08642 2.19286 2.02983 2.06049 2.04452 1.84427 1.84515 1.90611 1.90501 1.91535 3.13474 -0.00725 -0.00888 3.13231 -0.00159 -3.14079 -3.14115 0.00284 -0.00106 3.14093 3.14092 -0.00028 -3.14086 0.00062 0.00034 -3.14137 -3.14138 0.00025 -0.00017 3.14145 3.14074 0.00005 -0.00074 -3.14142 -0.00026 -3.14117 3.14040 -0.00051 -3.14037 0.00057 0.00119 -3.14106 3.13122 -1.05752 1.03647 -0.01255 2.08190 -2.10729 -0.00039 0.00000 0.00055 0.00063 -0.00003 -0.00002 0.00025 0.00010 0.00009 -0.00010 -0.00019 -0.00015 0.00007 -0.00034 -0.00027 0.00007 0.00053 0.00004 0.00001 0.00014 0.00001 -0.00014 0.00008 -0.00003 -0.00005 -0.00011 0.00014 -0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00003 -0.00002 -0.00011 0.00002 0.00009 -0.00019 0.00009 0.00010 0.00006 -0.00002 -0.00007 -0.00003 0.00000 0.00006 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00029 0.00008 0.00031 0.00034 0.00003 -0.00007 0.00015 -0.00004 0.00004 -0.00011 -0.00004 -0.00001 0.00002 0.00002 -0.00008 0.00006 0.00022 -0.00005 0.00004 0.00026 -0.00012 -0.00017 -0.00008 0.00004 0.00005 -0.00004 0.00020 -0.00016 0.00006 0.00002 -0.00008 0.00002 0.00003 -0.00005 0.00016 -0.00007 -0.00009 0.00000 0.00005 -0.00006 -0.00005 0.00065 -0.00066 -0.00037 0.00022 -0.00009 -0.00015 0.00016 0.00027 -0.00007 -0.00002 0.00083 0.00088 0.00012 -0.00070 -0.00079 -0.00161 0.00000 0.00006 -0.00005 0.00002 -0.00002 -0.00006 0.00002 -0.00001 0.00004 0.00001 -0.00003 -0.00005 0.00001 -0.00005 0.00004 -0.00002 0.00005 -0.00002 0.00011 0.00004 -0.00007 0.00000 -0.00005 0.00002 0.00554 0.00544 0.00578 0.00629 0.00620 0.00654 -0.00197 0.00004 0.00141 0.00160 0.00003 0.00001 0.00038 0.00022 0.00033 -0.00008 -0.00026 -0.00022 0.00010 -0.00065 -0.00045 0.00014 0.00145 0.00015 -0.00002 0.00037 0.00027 -0.00064 0.00037 -0.00026 -0.00011 -0.00031 0.00033 -0.00003 -0.00012 0.00007 0.00005 0.00015 -0.00026 0.00011 -0.00010 0.00018 -0.00008 -0.00033 0.00008 0.00025 -0.00054 -0.00027 0.00081 0.00067 -0.00015 -0.00041 0.00000 -0.00040 0.00029 0.00210 0.00111 0.00163 0.00064 0.00004 0.00013 0.00051 0.00059 0.00003 -0.00063 0.00096 0.00031 0.00040 0.00062 -0.00058 -0.00035 -0.00046 -0.00038 0.00018 0.00026 0.00030 0.00036 0.00007 0.00013 -0.00002 0.00020 -0.00008 0.00014 -0.00019 -0.00041 -0.00027 -0.00049 -0.00882 -0.00855 -0.00843 -0.00890 -0.00863 -0.00851 -0.00226 0.00012 0.00172 0.00194 0.00005 -0.00006 0.00053 0.00019 0.00037 -0.00019 -0.00030 -0.00023 0.00012 -0.00064 -0.00053 0.00020 0.00167 0.00010 0.00002 0.00064 0.00017 -0.00080 0.00028 -0.00022 -0.00006 -0.00035 0.00053 -0.00019 -0.00006 0.00009 -0.00003 0.00017 -0.00023 0.00006 0.00006 0.00010 -0.00017 -0.00033 0.00014 0.00019 -0.00057 0.00040 0.00017 0.00030 0.00007 -0.00049 -0.00016 -0.00023 0.00057 0.00203 0.00109 0.00246 0.00152 0.00016 -0.00058 -0.00028 -0.00102 0.00002 -0.00057 0.00092 0.00033 0.00038 0.00057 -0.00055 -0.00036 -0.00043 -0.00037 0.00015 0.00021 0.00031 0.00031 0.00011 0.00011 0.00003 0.00018 0.00003 0.00018 -0.00026 -0.00041 -0.00032 -0.00047 -0.00328 -0.00310 -0.00264 -0.00261 -0.00243 -0.00198 3.83976 3.45004 3.41242 3.41018 2.39701 2.67419 2.60910 1.94591 2.68776 2.68374 2.64875 2.65803 2.06307 2.66692 2.66566 2.06441 2.89453 2.07942 2.07919 2.22455 2.02641 2.03223 2.08050 2.14700 2.05568 2.08567 2.06508 2.13244 2.09842 2.07721 2.10756 2.06075 2.11055 2.11189 2.08133 2.10386 2.09799 2.12837 2.06821 2.08661 2.19229 2.03023 2.06066 2.04482 1.84434 1.84466 1.90595 1.90477 1.91592 3.13677 -0.00617 -0.00642 3.13383 -0.00144 -3.14137 -3.14143 0.00182 -0.00103 3.14037 -3.14135 0.00005 -3.14048 0.00119 -0.00022 3.14145 3.14138 -0.00012 -0.00002 -3.14152 3.14105 0.00037 -0.00062 -3.14131 -0.00024 -3.14099 3.14042 -0.00033 -3.14063 0.00016 0.00087 -3.14153 3.12794 -1.06062 1.03383 -0.01516 2.07947 -2.10927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000627 0.000138 0.006107 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721778e-06 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 4 5 6 6 6 7 7 8 9 9 10 11 11 13 14 14 14 8 10 12 13 7 13 16 8 9 11 10 15 12 12 17 14 18 19 2.0331 1.8256 1.8049 1.8036 1.2684 1.4152 1.3804 1.0296 1.4221 1.4203 1.4018 1.4067 1.0917 1.4116 1.4109 1.0923 1.5308 1.1003 1.1003 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-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 7 7 13 6 6 8 2 2 7 7 7 10 3 3 9 8 8 12 4 4 10 5 5 6 1 1 1 13 13 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 16 16 8 9 9 7 11 11 10 15 15 9 12 12 12 17 17 10 11 11 6 14 14 13 18 19 18 19 19 127.4208 116.095 116.4841 119.1877 123.0268 117.7855 119.5198 118.2898 122.1904 120.2339 119.0104 120.7557 118.062 120.9388 120.9992 119.2481 120.5364 120.2155 121.9654 118.4916 119.543 125.6416 116.3008 118.0574 117.1425 105.6688 105.7194 109.2119 109.1488 109.7416 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001 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 13 13 16 16 7 7 16 16 6 6 9 9 6 6 8 8 2 2 7 7 7 7 15 15 3 3 9 9 8 8 17 17 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 8 9 5 14 5 14 2 11 2 11 10 15 10 15 12 17 12 17 3 12 3 12 4 11 4 11 4 10 4 10 1 18 19 1 18 179.6075 -0.4155 -0.5088 179.4682 -0.0912 -179.9539 -179.9745 0.1628 -0.0605 179.9622 -180.0386 -0.0159 -179.958 0.0355 0.0192 180.0127 180.0125 0.0145 -0.01 -180.0079 179.9512 0.0031 -0.0422 -179.9903 -0.0152 -179.976 179.9314 -0.0295 -179.9297 0.0326 0.0683 -179.9695 179.4054 -60.5915 59.3855 -0.719 119.284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.3546999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.558092 0.000000 7.899659 6.206923 0.000000 8.677294 5.351054 3.109024 0.000000 3.942106 5.266851 4.846480 6.767149 0.000000 2.949993 3.002454 5.166753 5.952842 2.317260 0.000000 4.273925 2.730925 3.996337 4.528142 2.902671 1.425361 0.000000 4.927171 1.720535 4.486905 3.981518 4.308145 2.453491 1.417562 0.000000 5.286480 4.022371 2.685071 4.003459 2.769074 2.483054 1.408606 2.426518 0.000000 6.562047 4.495356 1.711716 2.702808 4.100604 3.745759 2.425042 2.775204 1.393483 0.000000 6.287248 2.670985 3.993525 2.691206 5.274315 3.743308 2.455579 1.394678 2.818209 2.422636 0.000000 6.995652 3.973160 2.694961 1.709380 5.186356 4.243490 2.818782 2.406796 2.433898 1.401744 1.396623 0.000000 2.849148 4.396882 5.463873 6.877533 1.212234 1.409262 2.509495 3.776437 2.979971 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-0.04974 0.09609 -0.60509 0.53730 -0.40595 -0.31084 -0.81772 0.16371 -0.96194 0.88568 -0.04080 -1.44022 1.53330 -0.62555 0.12408 0.58326 -0.91572 -0.54527 -0.53474 -0.55927 0.07799 0.09082 0.00537 0.00141 -0.00438 0.01158 0.00727 -0.00037 -0.01235 0.00091 0.00045 -0.17698 -0.03114 -0.03401 -0.00903 -0.04558 -0.12969 0.01435 -0.09324 -0.07222 0.00358 -0.00273 0.00905 0.00106 0.01332 -0.00684 -0.00645 -0.00241 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21356 0.77258 1.36708 1.12891 1.17652 0.54734 0.32662 0.36398 0.01095 0.02417 0.02080 0.74382 1.22404 0.97454 1.00947 1.08848 0.93168 1.79995 1.78630 1.80265 0.22683 0.22802 0.22740 0.89523 0.72134 0.92166 0.85937 0.58435 0.95618 0.74382 1.22403 0.97455 1.00947 1.09181 0.91771 1.80011 1.78660 1.80218 0.22688 0.22807 0.22745 0.89743 0.72467 0.91546 0.84439 0.58416 0.94957 0.74382 1.22404 0.97449 1.00961 1.09144 0.91723 1.78279 1.80397 1.80217 0.22830 0.22661 0.22744 0.67703 0.94615 0.91543 0.50421 0.92499 0.94792 1.13243 0.85923 0.97253 0.84277 1.30487 1.08699 1.02325 0.40686 0.21063 0.36230 1.15914 0.83111 0.82170 0.75120 0.95736 1.00557 1.15288 0.16763 0.16220 0.47245 1.17433 0.81405 0.76343 0.25244 0.81797 0.93816 0.83387 -0.10120 -0.38478 0.17988 1.17428 0.81391 0.73881 0.70442 0.93189 0.80742 0.88089 0.22212 -0.05794 0.26681 1.17430 0.81401 0.74852 0.53996 0.91430 0.94354 0.78659 -0.03547 0.14234 0.21371 1.17430 0.81388 0.74217 0.65492 0.93790 0.82545 0.85438 -0.00194 -0.09306 0.24211 1.17432 0.81404 0.75014 0.49805 0.90883 0.93243 0.79642 0.01097 0.10434 0.20738 1.17429 0.81393 0.74442 0.62745 0.80768 0.94875 0.86538 -0.05887 0.00102 0.24017 1.17448 0.81415 0.79364 0.19112 0.90237 0.85374 0.75614 0.00331 0.05356 0.14356 1.17434 0.81406 0.71907 0.90079 0.91006 0.85420 0.88443 0.17010 0.19983 0.20826 0.49350 0.17407 0.47781 0.20003 0.50703 0.21497 0.49869 0.18654 0.50186 0.18758 -1.9585 -2.0834 -0.6837 2.9400 -107.5149 -113.6606 -110.9225 -2.8864 4.5394 1.2896 3.1844 -2.9612 -0.2232 -2.8864 4.5394 1.2896 -56.3521 51.2177 -19.4316 4.7028 20.9228 -25.1408 -13.0436 19.2412 1.0793 -4.7266 -5213.1213 -1777.3966 -227.9945 -489.9496 115.8543 -353.2008 114.1382 25.8762 117.4215 -1171.0102 -901.2422 -340.0947 39.8162 -10.2381 -113.7105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3546999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.471793 0.000000 8.380896 6.422025 0.000000 9.071036 5.529797 3.294400 0.000000 4.219378 5.364770 5.002368 7.010538 0.000000 3.163387 3.032404 5.250464 6.065892 2.356891 0.000000 4.518403 2.813138 4.096008 4.652184 2.980911 1.415153 0.000000 5.081156 1.825621 4.596428 4.077387 4.388284 2.447026 1.422109 0.000000 5.640437 4.122788 2.761344 4.127796 2.884437 2.492137 1.420271 2.433650 0.000000 6.926669 4.617342 1.804864 2.818008 4.233526 3.765387 2.451108 2.791844 1.406689 0.000000 6.482683 2.779164 4.112904 2.769692 5.381585 3.746894 2.472154 1.401819 2.831853 2.438710 0.000000 7.295931 4.098516 2.805335 1.803566 5.319021 4.263197 2.848907 2.426601 2.452916 1.411612 1.410889 0.000000 3.052329 4.380680 5.585512 7.028172 1.268414 1.380397 2.506444 3.762069 3.029548 4.433165 4.971315 5.243709 0.000000 2.033108 5.062774 7.107331 8.480383 2.381810 2.497362 3.858573 4.923017 4.551490 5.949882 6.244135 6.681353 1.530833 0.000000 5.667426 4.983455 2.889122 4.995342 2.152296 2.730851 2.170884 3.423804 1.091662 2.177401 3.923510 3.443991 2.729858 4.233675 0.000000 2.522604 2.475044 6.136953 6.549916 3.234414 1.029631 2.084378 2.581112 3.384665 4.535331 3.980656 4.782237 2.057496 2.595358 3.744623 0.000000 7.085197 2.899731 4.981043 2.892921 6.418223 4.617698 3.459232 2.171245 3.924178 3.431525 1.092332 2.176002 5.913438 7.091327 5.015831 4.668585 0.000000 2.559810 5.755297 7.495714 9.027126 2.690534 3.203832 4.489971 5.585816 5.062428 6.450526 6.873876 7.247242 2.159338 1.100331 4.641513 3.344892 7.735467 0.000000 2.560502 5.777662 7.488326 9.032414 2.681503 3.211749 4.496800 5.599390 5.060813 6.450197 6.885833 7.253069 2.158469 1.100253 4.632273 3.357033 7.750667 1.799763 0.000000 0.7058580 0.1554889 0.1275278 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= 168 168 168 168 168 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5565 NPrTT= 26626 LenC2= 4846 LenP2D= 15520. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 3.85D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 167 167 167 167 168 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1830.30971022340 -1830.11682163627 0.192888587128 -1830.41322741923 -0.296405782958 -1830.44178223394 -0.028554814712 -1830.54812688481 -0.106344650869 -1830.55363413504 -0.005507250237 -1830.55527739440 -0.001643259359 -1830.55553204283 -0.000254648423 -1830.55553874772 -0.000006704891 -1830.55554024066 -0.000001492940 -1830.55554028740 -0.000000046744 -1830.55554029749 -0.000000010086 -1830.55554029848 -0.000000000992 -1830.55554029862 -0.000000000144 -1830.55554029863 -0.000000000008 -1830.55554029864 -0.000000000012 -1830.55554030 16 1.816663180878e+03 -6.584862475876e+03 1.807457301370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426063. IVT= 112563 IEndB= 112563 NGot= 402653184 MDV= 283952922 LenX= 283952922 LenY= 283921856 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.70521802e-01 -8.19661755e-01 -2.68991839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.017588336 -0.021898123 0.017090952 -0.022903780 -0.043776251 0.002618126 0.017457268 0.045182615 -0.003306224 0.049755203 -0.000708431 0.004718838 0.013058357 0.071116865 -0.013209664 0.011971149 0.007046151 -0.006402994 -0.013420394 -0.001797322 -0.002025700 0.013343716 0.030378721 -0.002215135 -0.006517317 0.011238422 -0.001459641 -0.013575352 -0.027685902 0.002047271 0.001592032 -0.003492041 0.000584563 -0.028908253 -0.003723092 -0.002362851 -0.003150383 -0.072830929 0.013543456 -0.012892762 0.020315708 -0.016101450 0.003661962 -0.008081126 0.000841728 -0.000364914 0.005444444 0.002059780 -0.000613875 0.000766964 -0.000118196 0.006742583 -0.005143373 0.000702221 0.002353095 -0.002353302 0.002994919 0.072830929 0.020456633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1830.57943385766 -1830.58142337794 -0.001989520277 -1830.58124823263 0.000175145311 -1830.58144655595 -0.000198323324 -1830.58145246944 -0.000005913493 -1830.58145397910 -0.000001509659 -1830.58145402864 -0.000000049538 -1830.58145403211 -0.000000003471 -1830.58145403223 -0.000000000121 -1830.58145403224 -0.000000000003 -1830.58145403227 -0.000000000032 -1830.58145403 11 1.815765797781e+03 -6.529396858211e+03 1.780092709726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426063. IVT= 112563 IEndB= 112563 NGot= 402653184 MDV= 283952922 LenX= 283952922 LenY= 283921856 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= 15400 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741444 -100.727435 -100.723840 -18.779083 -14.080076 -10.048937 -10.003160 -10.002817 -9.999659 -9.998968 -9.985873 -9.958029 -9.946680 -9.220292 -9.206336 -9.202761 -7.046055 -7.032575 -7.032322 -7.031967 -7.029013 -7.018218 -7.017616 -7.014694 -7.013975 -0.993348 -0.908675 -0.855644 -0.825041 -0.798181 -0.783989 -0.770886 -0.716914 -0.692508 -0.671330 -0.618752 -0.584404 -0.560456 -0.521982 -0.475222 -0.463379 -0.458596 -0.457240 -0.429590 -0.419232 -0.412100 -0.398169 -0.382364 -0.377672 -0.374147 -0.367278 -0.348112 -0.321062 -0.309662 -0.307110 -0.297814 -0.283125 -0.280929 -0.278968 -0.269013 -0.248961 -0.243990 -0.227242 -0.091966 -0.084725 -0.078556 -0.067603 -0.042117 -0.038813 0.002740 0.025451 0.033329 0.038845 0.065795 0.071650 0.101382 0.125853 0.127276 0.140199 0.158170 0.158645 0.167023 0.182601 0.198618 0.211642 0.234643 0.257661 0.261532 0.273606 0.278430 0.287251 0.312358 0.315159 0.322116 0.329570 0.338050 0.340065 0.342164 0.359522 0.369370 0.370441 0.377690 0.386228 0.409593 0.418075 0.430747 0.442147 0.470252 0.477538 0.486839 0.488709 0.499149 0.516499 0.530839 0.548999 0.561849 0.610097 0.619186 0.626417 0.639600 0.651644 0.677195 0.679203 0.694151 0.702570 0.732334 0.748549 0.760237 0.764582 0.822231 0.846834 0.858477 0.877480 0.916708 0.918289 0.957524 0.966912 1.005193 1.026209 1.050620 1.098786 1.106204 1.160861 1.172501 1.222029 1.290014 1.346117 1.415660 1.654652 5.836395 5.837050 5.846118 5.873630 5.876039 5.882194 5.896377 5.904046 5.942387 6.797407 8.726669 8.833635 8.894307 22.218559 22.367622 22.481198 22.548196 22.554593 22.614889 22.652296 22.742755 31.463484 41.507803 217.619342 217.740672 217.809292 137.016850 137.016856 137.016839 29.117245 22.044118 15.957928 15.956566 15.954987 15.955948 15.955516 15.956654 15.953983 15.953329 21.398392 21.398271 21.398257 20.479441 20.478613 20.497149 20.498306 20.478571 20.497922 20.498244 20.497833 20.498300 2.442141 2.090733 1.948194 2.522630 2.681676 1.296118 2.070036 1.882327 2.149621 1.679336 1.672860 1.768822 1.650539 1.696680 1.690576 1.724499 1.607173 1.059222 1.640276 1.863402 1.098558 1.882566 2.030187 1.365523 1.446753 1.819056 1.713927 1.830898 2.368782 2.176232 2.287172 0.933803 1.970367 2.551162 0.881550 1.763126 2.232417 1.917845 1.851288 1.473438 1.603339 2.639404 2.807287 2.045686 2.947129 0.543768 0.255630 0.476622 1.974072 1.526644 1.849113 1.103388 1.290268 1.546735 1.317582 1.589746 1.695240 1.541050 1.749597 1.568635 1.248869 1.199875 1.446486 1.513726 1.256914 1.609030 1.879697 1.445283 1.950447 1.885004 1.713214 1.918467 1.458218 1.994139 2.119631 1.467240 2.286583 2.242759 2.303077 1.804236 1.356182 1.263764 2.215462 2.802650 2.270123 1.608064 2.364920 2.286769 2.883223 2.219687 2.706436 2.852540 3.191514 2.335637 2.957448 3.134697 3.105761 2.752929 2.954295 3.193459 2.763064 2.669406 2.751638 2.641453 2.826599 3.081844 2.863022 2.961462 2.892561 2.902109 2.951014 2.967819 3.168426 3.047422 2.585316 2.890932 3.115928 3.483030 3.444527 3.499716 3.162005 3.279929 3.757957 5.038337 16.518523 16.522505 16.515884 16.514434 16.553740 16.559727 16.467277 16.540277 16.502481 3.362039 34.808233 34.875511 34.913360 57.405698 57.406232 57.407474 57.391263 57.399133 57.393757 57.397899 57.384256 80.072263 105.845873 561.849033 561.993489 562.054760 1.815765797781D+03 PT1242.300S 2017-11-12T06:36:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl Cl Cl O N C C C C C C C C H H H H H 0.047499 0.018693 0.051648 0.052374 -0.201864 -0.481248 0.711837 -0.482606 -0.241793 -0.150096 -0.196921 -0.164227 0.313936 -0.835144 0.332429 0.322160 0.277999 0.314769 0.310555 0.00000 -10.04894 -10.00316 -10.00282 -9.99966 -9.99897 -9.98587 -9.95803 -9.94668 -9.22029 -9.20634 -9.20276 -7.04606 -7.03258 -7.03232 -7.03197 -7.02901 -7.01822 -7.01762 -7.01469 -7.01397 -0.99335 -0.90867 -0.85564 -0.82504 -0.79818 -0.78399 -0.77089 -0.71691 -0.69251 -0.67133 -0.61875 -0.58440 -0.56046 -0.52198 -0.47522 -0.46338 -0.45860 -0.45724 -0.42959 -0.41923 -0.41210 -0.39817 -0.38236 -0.37767 -0.37415 -0.36728 -0.34811 -0.32106 -0.30966 -0.30711 -0.29781 -0.28313 -0.28093 -0.27897 -0.26901 -0.24896 -0.24399 -0.22724 -0.09197 -0.08473 -0.07856 -0.06760 -0.04212 -0.03881 0.00274 0.02545 0.03333 0.03884 0.06579 0.07165 0.10138 0.12585 0.12728 0.14020 0.15817 0.15864 0.16702 0.18260 0.19862 0.21164 0.23464 0.25766 0.26153 0.27361 0.27843 0.28725 0.31236 0.31516 0.32212 0.32957 0.33805 0.34006 0.34216 0.35952 0.36937 0.37044 0.37769 0.38623 0.40959 0.41808 0.43075 0.44215 0.47025 0.47754 0.48684 0.48871 0.49915 0.51650 0.53084 0.54900 0.56185 0.61010 0.61919 0.62642 0.63960 0.65164 0.67719 0.67920 0.69415 0.70257 0.73233 0.74855 0.76024 0.76458 0.82223 0.84683 0.85848 0.87748 0.91671 0.91829 0.95752 0.96691 1.00519 1.02621 1.05062 1.09879 1.10620 1.16086 1.17250 1.22203 1.29001 1.34612 1.41566 1.65465 5.83640 5.83705 5.84612 5.87363 5.87604 5.88219 5.89638 5.90405 5.94239 6.79741 8.72667 8.83363 8.89431 22.21856 22.36762 22.48120 22.54820 22.55459 22.61489 22.65230 22.74275 31.46348 41.50780 217.61934 217.74067 217.80929 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74144 -100.72744 -100.72384 -18.77908 -14.08008 -10.04894 -10.00316 -10.00282 -9.99966 -9.99897 -9.98587 -9.95803 -9.94668 -9.22029 -9.20634 -9.20276 -7.04606 -7.03258 -7.03232 -7.03197 -7.02901 -7.01822 -7.01762 -7.01469 -7.01397 -0.99335 -0.90867 -0.85564 -0.82504 -0.79818 -0.78399 -0.77089 -0.71691 -0.69251 -0.67133 -0.61875 -0.58440 -0.56046 -0.52198 -0.47522 -0.46338 -0.45860 -0.45724 -0.42959 -0.41923 -0.41210 -0.39817 -0.38236 -0.37767 -0.37415 -0.36728 -0.34811 -0.32106 -0.30966 -0.30711 -0.29781 -0.28313 -0.28093 -0.27897 -0.26901 -0.24896 -0.24399 -0.22724 -0.09197 -0.08473 -0.07856 -0.06760 -0.04212 -0.03881 0.00274 0.02545 0.03333 0.03884 0.06579 0.07165 0.10138 0.12585 0.12728 0.14020 0.15817 0.15864 0.16702 0.18260 0.19862 0.21164 0.23464 0.25766 0.26153 0.27361 0.27843 0.28725 0.31236 0.31516 0.32212 0.32957 0.33805 0.34006 0.34216 0.35952 0.36937 0.37044 0.37769 0.38623 0.40959 0.41808 0.43075 0.44215 0.47025 0.47754 0.48684 0.48871 0.49915 0.51650 0.53084 0.54900 0.56185 0.61010 0.61919 0.62642 0.63960 0.65164 0.67719 0.67920 0.69415 0.70257 0.73233 0.74855 0.76024 0.76458 0.82223 0.84683 0.85848 0.87748 0.91671 0.91829 0.95752 0.96691 1.00519 1.02621 1.05062 1.09879 1.10620 1.16086 1.17250 1.22203 1.29001 1.34612 1.41566 1.65465 5.83640 5.83705 5.84612 5.87363 5.87604 5.88219 5.89638 5.90405 5.94239 6.79741 8.72667 8.83363 8.89431 22.21856 22.36762 22.48120 22.54820 22.55459 22.61489 22.65230 22.74275 31.46348 41.50780 217.61934 217.74067 217.80929 0.00000 0.00000 -0.00001 -0.00006 0.00005 -0.00019 -0.00015 -0.00013 -0.00006 -0.00008 0.00003 -0.00005 0.00001 0.00004 -0.00006 -0.00013 -0.00002 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21553 0.77160 1.33362 0.96079 1.36105 0.54686 0.20660 0.55219 0.01244 0.02257 0.02203 0.74384 1.22400 0.97496 1.00967 1.09110 0.93534 1.79886 1.78600 1.80236 0.22721 0.22858 0.22766 0.87756 0.71041 0.91500 0.86621 0.64085 0.96249 0.74384 1.22400 0.97492 1.00972 1.09461 0.92216 1.79982 1.78543 1.80199 0.22722 0.22861 0.22768 0.88981 0.70384 0.91039 0.87005 0.62030 0.95521 0.74384 1.22400 0.97488 1.00984 1.09450 0.92148 1.78092 1.80381 1.80252 0.22893 0.22691 0.22763 0.64661 0.94063 0.91717 0.53547 0.94553 0.96315 1.13254 0.85915 0.97618 0.86876 1.28988 1.03978 1.03992 0.42720 0.22466 0.37983 1.15911 0.83112 0.82502 0.73166 0.96433 1.02479 1.14101 0.13668 0.16464 0.45352 1.17434 0.81409 0.76383 0.26307 0.81997 0.93058 0.83668 -0.10206 -0.35878 0.16565 1.17442 0.81391 0.73524 0.75217 0.91304 0.77399 0.86553 0.18236 -0.04128 0.25241 1.17432 0.81402 0.75125 0.54275 0.90884 0.93660 0.78866 -0.01694 0.15452 0.21572 1.17443 0.81392 0.73887 0.69601 0.91559 0.79789 0.83920 -0.02930 -0.08215 0.22970 1.17435 0.81406 0.75289 0.50825 0.90479 0.92844 0.79443 0.01196 0.10274 0.20861 1.17442 0.81397 0.73982 0.67644 0.77216 0.92888 0.85458 -0.04490 -0.02494 0.23060 1.17453 0.81418 0.79367 0.22518 0.89408 0.84528 0.74629 0.04308 0.04550 0.14738 1.17446 0.81405 0.72892 0.87605 0.89562 0.72539 0.98034 0.16537 0.12180 0.28014 0.49707 0.16309 0.47530 0.19981 0.50572 0.20882 0.50333 0.18147 0.50332 0.18155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl Cl Cl O N C C C C C C C C H H H H H -0.005278 -0.022124 0.010384 0.012186 -0.237926 -0.431887 0.692639 -0.421787 -0.269727 -0.094162 -0.200530 -0.121030 0.270839 -0.762131 0.339838 0.324890 0.285463 0.315204 0.315138 0.00000 -5.98189511e-01 -6.90800187e-01 1.00482187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5204 -1.7558 0.2554 2.3367 -110.5134 -115.7531 -111.7281 -4.8989 1.2059 0.6266 2.1515 -3.0883 0.9368 -4.8989 1.2059 0.6266 -48.7282 67.8730 17.7169 9.8706 32.8231 4.8166 -10.9614 29.9977 13.2113 -3.6591 -5593.0740 -1931.6027 -207.6350 -645.8956 -68.9973 -452.0770 135.1596 -92.6908 143.6563 -1268.9110 -962.2201 -370.8424 39.1084 -48.5552 -173.8810 0 -1830.581454 4.819E-9 2.53E-4 1.5995676,-2.2960396,0.696472,-3.6421958,0.8965464,0.4658561 C01 [X(C8H5Br1Cl3N1O1)] -0.5981895 -0.6908002 0.1004822 @ 0.000061990 0.000376336 -0.000084598 -0.000061169 0.000030927 -0.000016909 0.000269313 0.000472656 -0.000084258 0.000624541 0.000060356 0.000034593 0.000109909 -0.000059751 -0.000027106 0.000449145 0.000102554 -0.000081733 -0.000062424 0.000033239 0.000049499 0.000365096 -0.000101347 0.000042993 0.000113051 -0.000109812 0.000012659 -0.000215176 -0.000764069 0.000128479 -0.000094567 0.000307171 -0.000079550 -0.000976221 -0.000022882 -0.000067418 0.000066424 0.000249548 0.000065770 -0.000585483 -0.000460631 0.000001531 -0.000029389 0.000061765 -0.000009219 -0.000109448 -0.000053210 0.000064734 0.000057304 -0.000045261 0.000007048 0.000009948 -0.000007759 0.000073497 0.000007154 -0.000069831 -0.000030011 312.3546999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000209456 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5BrCl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.3546999999999 0 1 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-363.inp" -scrdir="/scratch/" chk=000209456-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 000209456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000959 0.000253 0.039201 0.008881 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.448789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.9569445680 175 387 175 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3546999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.471793 0.000000 8.380896 6.422025 0.000000 9.071036 5.529797 3.294400 0.000000 4.219378 5.364769 5.002368 7.010538 0.000000 3.163386 3.032404 5.250465 6.065892 2.356891 0.000000 4.518402 2.813137 4.096009 4.652184 2.980911 1.415153 0.000000 5.081156 1.825621 4.596428 4.077386 4.388283 2.447026 1.422109 0.000000 5.640436 4.122787 2.761345 4.127796 2.884437 2.492137 1.420270 2.433650 0.000000 6.926669 4.617342 1.804864 2.818007 4.233527 3.765387 2.451108 2.791843 1.406689 0.000000 6.482683 2.779164 4.112904 2.769692 5.381585 3.746894 2.472154 1.401819 2.831852 2.438710 0.000000 7.295930 4.098516 2.805335 1.803566 5.319020 4.263196 2.848908 2.426601 2.452915 1.411611 1.410890 0.000000 3.052329 4.380679 5.585512 7.028171 1.268414 1.380396 2.506444 3.762068 3.029547 4.433166 4.971314 5.243708 0.000000 2.033108 5.062774 7.107331 8.480383 2.381810 2.497362 3.858572 4.923016 4.551490 5.949882 6.244135 6.681352 1.530833 0.000000 5.667426 4.983455 2.889122 4.995342 2.152296 2.730851 2.170884 3.423805 1.091662 2.177401 3.923510 3.443990 2.729858 4.233675 0.000000 2.522604 2.475044 6.136952 6.549916 3.234414 1.029631 2.084377 2.581112 3.384664 4.535331 3.980656 4.782236 2.057496 2.595358 3.744624 0.000000 7.085197 2.899732 4.981043 2.892921 6.418223 4.617698 3.459233 2.171245 3.924178 3.431525 1.092332 2.176003 5.913438 7.091327 5.015831 4.668585 0.000000 2.559811 5.755297 7.495714 9.027126 2.690534 3.203832 4.489971 5.585816 5.062428 6.450526 6.873876 7.247242 2.159339 1.100332 4.641513 3.344892 7.735468 0.000000 2.560502 5.777662 7.488326 9.032414 2.681503 3.211748 4.496799 5.599390 5.060812 6.450197 6.885833 7.253068 2.158469 1.100253 4.632274 3.357033 7.750667 1.799762 0.000000 C8H5BrCl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3546999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,1,4,3,2,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19BrClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s2s7;s7;s3s9;s8;s4s10s11;s5s6;s1s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.7058582 0.1554889 0.1275278 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= 5565 NPrTT= 26626 LenC2= 4846 LenP2D= 15520. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 3.85D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 168 168 168 168 168 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1830.34568021988 -1829.94912212120 0.396558098676 -1830.42332624429 -0.474204123090 -1830.51184328024 -0.088517035949 -1830.57045785554 -0.058614575293 -1830.57950086826 -0.009043012725 -1830.58124567662 -0.001744808361 -1830.58141879552 -0.000173118903 -1830.58144587668 -0.000027081156 -1830.58145639083 -0.000010514151 -1830.58145791852 -0.000001527687 -1830.58145803726 -0.000000118746 -1830.58145806346 -0.000000026192 -1830.58145806551 -0.000000002057 -1830.58145806562 -0.000000000104 -1830.58145806562 -0.000000000006 -1830.58145806562 0.000000000000 -1830.58145807 17 1.815765749665e+03 -6.529396742342e+03 1.780092590043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426343. IVT= 112843 IEndB= 112843 NGot= 402653184 MDV= 283952642 LenX= 283952642 LenY= 283921576 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121319593. 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 1.18D-14 1.67D-09 XBig12= 4.35D+02 1.21D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.67D-09 XBig12= 1.26D+02 3.09D+00. 57 vectors produced by pass 2 Test12= 1.18D-14 1.67D-09 XBig12= 8.55D-01 1.58D-01. 57 vectors produced by pass 3 Test12= 1.18D-14 1.67D-09 XBig12= 1.95D-03 5.83D-03. 54 vectors produced by pass 4 Test12= 1.18D-14 1.67D-09 XBig12= 6.31D-07 1.03D-04. 17 vectors produced by pass 5 Test12= 1.18D-14 1.67D-09 XBig12= 9.08D-11 1.68D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.67D-09 XBig12= 2.44D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.877 10.476 161.877 0.135 -0.211 52.960 378.908 36.891 353.093 0.291 -0.675 76.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.100S 2017-11-12T06:39:49.000+01:00 -100.74144 -100.72744 -100.72385 -18.77908 -14.08008 -10.04893 -10.00317 -10.00282 -9.99966 -9.99897 -9.98587 -9.95804 -9.94669 -9.22029 -9.20634 -9.20277 -7.04605 -7.03258 -7.03232 -7.03196 -7.02902 -7.01823 -7.01762 -7.01470 -7.01398 -0.99334 -0.90868 -0.85565 -0.82504 -0.79818 -0.78399 -0.77089 -0.71692 -0.69251 -0.67133 -0.61875 -0.58441 -0.56046 -0.52198 -0.47522 -0.46338 -0.45860 -0.45724 -0.42959 -0.41923 -0.41211 -0.39817 -0.38237 -0.37767 -0.37414 -0.36728 -0.34811 -0.32106 -0.30966 -0.30711 -0.29781 -0.28312 -0.28093 -0.27898 -0.26900 -0.24896 -0.24398 -0.22724 -0.09197 -0.08472 -0.07856 -0.06761 -0.04212 -0.03881 0.00274 0.02548 0.03331 0.03887 0.06579 0.07165 0.10138 0.12587 0.12728 0.14020 0.15819 0.15865 0.16704 0.18258 0.19861 0.21164 0.23454 0.25767 0.26153 0.27362 0.27843 0.28725 0.31235 0.31517 0.32209 0.32956 0.33805 0.34007 0.34218 0.35944 0.36934 0.37045 0.37769 0.38624 0.40960 0.41809 0.43074 0.44211 0.47027 0.47757 0.48687 0.48871 0.49916 0.51652 0.53085 0.54899 0.56188 0.61012 0.61919 0.62642 0.63963 0.65163 0.67719 0.67921 0.69416 0.70254 0.73234 0.74854 0.76024 0.76457 0.82223 0.84682 0.85844 0.87747 0.91670 0.91829 0.95750 0.96690 1.00520 1.02619 1.05063 1.09879 1.10615 1.16088 1.17249 1.22205 1.28999 1.34612 1.41567 1.65467 5.83641 5.83707 5.84615 5.87364 5.87604 5.88220 5.89641 5.90406 5.94240 6.79742 8.72667 8.83366 8.89430 22.21855 22.36763 22.48119 22.54820 22.55459 22.61488 22.65229 22.74275 31.46348 41.50781 217.61934 217.74068 217.80929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl Cl Cl O N C C C C C C C C H H H H H -0.005302 -0.022108 0.010371 0.012153 -0.237973 -0.432007 0.692789 -0.421867 -0.269878 -0.094124 -0.200645 -0.120959 0.271017 -0.762069 0.339917 0.324887 0.285489 0.315188 0.315121 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 Br Cl Cl Cl O N C C C C C C C C -0.005302 -0.022108 0.010371 0.012153 -0.237973 -0.107120 0.692789 -0.421867 0.070039 -0.094124 0.084844 -0.120959 0.271017 -0.131760 0.00000 7.62034076e-01 5.14481822e-01 3.73861245e-03 2.27876654e+02 1.04760546e+01 1.61876959e+02 1.34614609e-01 -2.10550454e-01 5.29599111e+01 -4.7499 -4.4887 -0.0017 -0.0016 0.0020 1.4681 19.6537 48.4573 65.4399 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 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