Gaussian 09 GINC-KIMIK2027 CBGUSER 000035648 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.99029999999993 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,1,2,4,3,5/E:(1,2)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CC3CCC3C3HHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s4s5;s2s3s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10833.inp" -scrdir="/scratch/" chk=000035648.chk nprocshared=4 mem=7GB #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 000035648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 11 7 11 7 10 10 11 7 8 9 12 13 14 15 16 17 18 1.7081 1.7081 1.331 1.3428 1.331 1.3427 1.3428 1.3429 1.5174 1.5307 1.5307 1.0984 1.0957 1.0951 1.0957 1.0958 1.0952 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 7 8 8 9 3 3 4 6 6 6 13 13 14 6 6 6 16 16 17 1 1 4 2 2 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 10 11 8 9 12 9 12 12 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 5 5 3 5 5 112.3483 112.3546 113.3674 111.5752 111.5836 107.9988 110.8629 107.2921 107.2938 128.6736 115.6602 115.6662 111.6795 110.6996 110.858 107.8599 107.6798 107.9095 110.8566 110.7019 111.6856 107.9144 107.67 107.8575 116.7014 116.671 126.6276 116.6984 116.6731 126.6285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 10 10 7 7 11 11 10 10 8 8 9 9 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 11 11 7 7 10 10 10 10 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 6 2 5 3 6 1 5 1 4 2 3 3 4 3 4 3 4 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -0.0101 179.9899 179.9665 0.0118 0.0129 -179.9871 179.9835 -0.0181 -179.9817 0.0199 -179.971 -0.0164 62.3107 -117.6893 -62.3191 117.6809 179.9924 -0.0076 -63.8782 175.9216 56.2015 61.1538 -59.0464 -178.7665 178.0155 57.8152 -61.9048 -56.2007 -175.9275 63.8697 178.772 59.0452 -61.1576 61.9114 -57.8154 -178.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3916 NPrTT= 19165 LenC2= 3587 LenP2D= 12116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.23D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00360 0.00536 0.01470 0.02448 0.02449 0.02451 0.02485 0.02583 0.04131 0.04826 0.05520 0.05524 0.05710 0.05712 0.05896 0.15420 0.16000 0.16000 0.16000 0.16037 0.16178 0.16636 0.17642 0.18566 0.25000 0.25000 0.25016 0.25068 0.26388 0.28572 0.29359 0.29602 0.33083 0.33900 0.34155 0.34157 0.34170 0.34224 0.34265 0.34417 0.34938 0.51890 0.53703 0.54849 0.56657 0.58969 0.60970 RFO step: Lambda=-6.08150296D-06. 1 2 3 0.00124928 0.00000149 0.00000000 0.00000154 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.39740 3.39930 2.60439 2.54765 2.60176 2.55704 2.56034 2.56494 2.85581 2.93488 2.93488 2.08685 2.08574 2.08744 2.08771 2.08771 2.08744 2.08574 2.01037 2.00668 1.97190 1.92165 1.92164 1.85746 1.93918 1.91105 1.91105 2.14748 2.06256 2.07315 1.92526 1.91190 1.94671 1.89703 1.89533 1.88653 1.94671 1.91190 1.92526 1.88653 1.89534 1.89703 2.03782 2.02973 2.21564 2.04172 2.02717 2.21430 0.00026 -3.14125 -3.14054 -0.00082 0.00023 -3.14144 3.14151 -0.00028 3.14121 -0.00018 3.14052 0.00078 1.07187 -2.06964 -1.07209 2.06958 3.14149 -0.00003 -1.05481 3.14090 1.05303 1.07882 -1.00865 -3.09653 -3.09123 1.10448 -0.98339 -1.05293 -3.14079 1.05493 3.09662 1.00876 -1.07871 0.98349 -1.10438 3.09134 0.00045 0.00053 -0.00069 -0.00053 -0.00091 -0.00034 0.00028 0.00052 -0.00042 0.00005 0.00005 -0.00002 0.00004 -0.00025 -0.00007 -0.00007 -0.00025 0.00004 0.00026 0.00026 -0.00010 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00015 -0.00020 0.00005 0.00030 -0.00009 -0.00005 -0.00012 -0.00010 0.00005 -0.00005 -0.00009 0.00030 0.00005 -0.00010 -0.00012 0.00025 0.00002 -0.00027 0.00035 -0.00005 -0.00030 -0.00002 -0.00002 -0.00007 0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00008 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00022 0.00023 0.00006 -0.00012 0.00004 -0.00009 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00011 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00001 0.00004 0.00002 -0.00005 -0.00005 0.00010 -0.00004 -0.00006 0.00010 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00032 0.00033 0.00032 0.00032 0.00033 0.00032 0.00029 0.00029 0.00028 -0.00032 -0.00033 -0.00032 -0.00032 -0.00033 -0.00032 -0.00028 -0.00029 -0.00029 0.00187 0.00210 -0.00110 -0.00120 -0.00152 -0.00081 0.00053 0.00100 -0.00149 0.00024 0.00025 -0.00008 0.00009 -0.00073 -0.00022 -0.00022 -0.00073 0.00009 0.00066 0.00061 0.00003 -0.00022 -0.00021 -0.00069 0.00020 0.00045 0.00044 0.00007 -0.00050 0.00044 0.00189 -0.00080 -0.00026 -0.00085 -0.00016 0.00011 -0.00026 -0.00079 0.00189 0.00012 -0.00016 -0.00085 0.00080 -0.00015 -0.00064 0.00120 -0.00047 -0.00073 -0.00072 -0.00100 -0.00301 0.00235 -0.00072 -0.00043 0.00014 0.00085 0.00119 0.00049 0.00309 -0.00223 0.00021 -0.00006 0.00025 -0.00002 0.00023 -0.00004 -0.00197 -0.00159 -0.00105 -0.00225 -0.00188 -0.00133 -0.00127 -0.00090 -0.00035 0.00098 0.00152 0.00189 0.00127 0.00180 0.00218 0.00028 0.00082 0.00119 0.00209 0.00233 -0.00105 -0.00132 -0.00148 -0.00090 0.00050 0.00099 -0.00149 0.00026 0.00027 -0.00010 0.00007 -0.00074 -0.00024 -0.00024 -0.00074 0.00007 0.00064 0.00059 -0.00008 -0.00020 -0.00020 -0.00067 0.00016 0.00045 0.00044 0.00002 -0.00046 0.00044 0.00183 -0.00079 -0.00028 -0.00082 -0.00011 0.00013 -0.00028 -0.00078 0.00183 0.00013 -0.00012 -0.00083 0.00075 -0.00020 -0.00055 0.00116 -0.00053 -0.00063 -0.00071 -0.00100 -0.00299 0.00234 -0.00072 -0.00043 0.00014 0.00085 0.00119 0.00049 0.00307 -0.00222 0.00019 -0.00008 0.00026 -0.00001 0.00023 -0.00004 -0.00165 -0.00127 -0.00073 -0.00193 -0.00155 -0.00101 -0.00098 -0.00060 -0.00007 0.00066 0.00119 0.00157 0.00095 0.00148 0.00186 0.00000 0.00053 0.00091 3.39949 3.40163 2.60334 2.54634 2.60027 2.55614 2.56084 2.56592 2.85433 2.93514 2.93515 2.08675 2.08581 2.08670 2.08747 2.08747 2.08670 2.08581 2.01101 2.00727 1.97183 1.92145 1.92144 1.85679 1.93934 1.91150 1.91149 2.14750 2.06210 2.07359 1.92709 1.91111 1.94643 1.89621 1.89522 1.88666 1.94643 1.91112 1.92709 1.88666 1.89522 1.89620 2.03857 2.02952 2.21509 2.04288 2.02663 2.21367 -0.00045 3.14094 3.13965 0.00152 -0.00048 3.14131 -3.14153 0.00057 -3.14078 0.00030 -3.13959 -0.00144 1.07207 -2.06972 -1.07183 2.06958 -3.14147 -0.00006 -1.05646 3.13963 1.05230 1.07689 -1.01020 -3.09754 -3.09222 1.10388 -0.98346 -1.05226 -3.13960 1.05650 3.09757 1.01024 -1.07685 0.98349 -1.10385 3.09225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000913 0.000210 0.004238 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.566176e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 11 7 11 7 10 10 11 7 8 9 12 13 14 15 16 17 18 1.7978 1.7988 1.3782 1.3482 1.3768 1.3531 1.3549 1.3573 1.5112 1.5531 1.5531 1.1043 1.1037 1.1046 1.1048 1.1048 1.1046 1.1037 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 10 7 7 7 8 8 9 3 3 4 6 6 6 13 13 14 6 6 6 16 16 17 1 1 4 2 2 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 10 11 8 9 12 9 12 12 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 5 5 3 5 5 115.1857 114.9742 112.9818 110.1025 110.1019 106.4246 111.1069 109.4953 109.4952 123.0413 118.176 118.7827 110.3093 109.544 111.5381 108.6919 108.5945 108.0904 111.5382 109.5438 110.3092 108.0901 108.595 108.6919 116.7582 116.2948 126.947 116.9818 116.1481 126.8701 -DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 11 11 7 7 10 10 7 7 11 11 10 10 8 8 9 9 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 11 11 7 7 10 10 10 10 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 6 2 5 3 6 1 5 1 4 2 3 3 4 3 4 3 4 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 0.0148 180.0196 180.0601 -0.0471 0.0134 180.0086 -180.0046 -0.0158 -180.0217 -0.0105 -180.0617 0.0447 61.4139 -118.5816 -61.4262 118.5783 -180.006 -0.0014 -60.4363 179.9603 60.3341 61.8117 -57.7917 -177.4179 -177.1146 63.282 -56.3442 -60.3282 -179.954 60.4428 177.4235 57.7976 -61.8056 56.3497 -63.2761 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.99029999999993 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74385 1.22399 0.97499 1.00884 1.10401 0.89161 1.79508 1.79246 1.80079 0.22700 0.22725 0.22727 0.83608 0.80222 0.90032 0.73709 0.68944 0.91739 0.74385 1.22399 0.97499 1.00881 1.10402 0.89085 1.80276 1.78476 1.80082 0.22638 0.22788 0.22727 0.93420 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1.357306 3.690286 2.301803 4.263470 4.263781 2.261412 0.000000 5.014768 6.035239 3.360573 2.490757 4.702178 1.104314 2.108812 2.185470 2.185470 3.836960 4.410596 0.000000 6.524579 4.874194 2.745014 4.002672 4.953184 2.195489 2.768709 1.103726 2.825070 4.867751 3.968371 3.101478 0.000000 7.057943 6.496861 4.041392 4.444891 6.076250 2.186329 3.466374 1.104624 2.781150 5.616227 5.320601 2.538155 1.794397 0.000000 5.864146 5.690075 3.384014 3.515512 4.974378 2.211864 2.786977 1.104770 3.531290 4.510019 4.412447 2.523849 1.793421 1.788461 0.000000 5.863797 5.689226 3.384092 3.515424 4.974230 2.211863 2.786918 3.531290 1.104767 4.509741 4.412883 2.523882 3.848541 3.790553 4.391774 0.000000 7.057754 6.496515 4.041492 4.444837 6.076212 2.186327 3.466366 2.781196 1.104623 5.616100 5.320867 2.538113 3.151992 2.543333 3.790562 1.788454 0.000000 6.524482 4.873725 2.745181 4.002698 4.953213 2.195487 2.768748 2.825019 1.103724 4.867694 3.968784 3.101478 2.640127 3.151842 3.848525 1.793423 1.794396 0.000000 0.8210523 0.6389846 0.3903391 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= 134 134 134 134 134 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19165 LenC2= 3564 LenP2D= 11981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1316.22007327480 -1316.20550139982 0.014571874981 -1316.46373795545 -0.258236555632 -1316.45706361607 0.006674339386 -1316.48266894350 -0.025605327431 -1316.48584340717 -0.003174463671 -1316.48599481177 -0.000151404603 -1316.48600136238 -0.000006550611 -1316.48596814606 0.000033216324 -1316.48596820581 -0.000000059757 -1316.48596825671 -0.000000050893 -1316.48596834486 -0.000000088155 -1316.48596836843 -0.000000023564 -1316.48596836883 -0.000000000405 -1316.48596836883 0.000000000000 -1316.48596836885 -0.000000000021 -1316.48596837 16 1.313042295983e+03 -4.644123209398e+03 1.246878991433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.36184183e-01 1.02742053e-01 -4.13201761e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.029541471 0.031569111 0.000002111 0.014520643 -0.041065256 -0.000012789 0.011033822 -0.023323086 -0.000046123 0.018158462 0.017942225 -0.000007845 0.011172595 -0.001706746 -0.000040890 -0.005188246 0.005709636 0.000043099 -0.074430428 0.016384509 -0.000002089 0.001600407 -0.004455661 0.006975969 0.001580257 -0.004459598 -0.007061242 -0.003596560 -0.008040770 0.000010997 -0.003701583 0.008320413 0.000080645 0.004834257 0.004844050 0.000000377 0.001017946 -0.005891128 -0.000871362 -0.005454909 0.002520227 -0.000989861 0.001662982 0.002509552 0.006176689 0.001625989 0.002501706 -0.006126304 -0.005391997 0.002508148 0.000988511 0.001014891 -0.005867331 0.000880106 0.074430428 0.014700703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.50100352300 -1316.50139670602 -0.000393183023 -1316.50133147006 0.000065235962 -1316.50141622845 -0.000084758391 -1316.50141922540 -0.000002996948 -1316.50147935755 -0.000060132158 -1316.50147932407 0.000000033489 -1316.50147933757 -0.000000013509 -1316.50147958446 -0.000000246886 -1316.50147960201 -0.000000017544 -1316.50147960261 -0.000000000602 -1316.50147960266 -0.000000000054 -1316.50147960266 0.000000000003 -1316.50147960266 -0.000000000003 -1316.50147960 14 1.312186446306e+03 -4.608535142188e+03 1.229667638628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.734127 -100.734077 -14.063592 -14.055913 -14.055905 -10.063736 -10.063489 -10.028379 -9.937244 -9.903488 -9.903477 -9.213110 -9.213060 -7.039217 -7.039173 -7.025753 -7.025690 -7.023760 -7.023738 -1.002070 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8.766373 8.857234 22.361055 22.383461 22.406976 22.571051 22.602700 22.648711 31.427336 31.455332 31.505810 217.665946 217.770982 137.016740 137.016738 22.044777 22.043851 22.045139 15.956254 15.956308 15.955598 15.957755 15.956460 15.957625 21.398130 21.398106 20.478349 20.478360 20.496900 20.496905 20.499129 20.499094 1.819952 2.159893 2.099415 2.868821 2.785884 1.492321 1.857330 1.351358 2.341962 1.622559 1.677649 1.844768 1.209248 1.602802 1.791479 1.264323 1.157836 1.546732 1.074459 1.953633 1.302516 1.517014 1.191508 1.480923 2.348671 2.425344 2.259911 2.251874 2.075485 2.065335 1.917870 2.019149 3.120155 3.002779 2.342839 1.136109 1.189821 1.017188 1.259258 1.112802 1.833347 1.449266 1.474737 1.144656 0.953794 2.219547 1.275951 1.578174 1.266193 1.230872 1.608218 1.656920 1.521224 1.903468 1.927457 1.808594 1.420231 1.408021 1.285547 2.101277 2.198575 2.408230 3.007101 1.884212 2.797955 1.944330 3.483254 1.961528 3.801181 2.358111 2.072707 2.720731 2.147232 2.209990 2.379835 2.181631 2.999207 3.135426 2.238617 3.039137 2.791566 2.833974 2.618399 2.517968 2.539258 2.530842 2.892729 3.175961 2.531799 3.396686 2.956771 2.648015 2.894352 2.577962 2.557196 3.837299 2.729352 2.534506 3.506565 3.841642 3.593705 4.253831 16.516528 16.515346 16.515064 16.579336 16.522990 16.573822 34.853787 34.904996 57.397299 57.400478 57.407160 57.403038 57.397111 57.380395 80.074921 80.070386 80.069170 561.906714 562.021705 1.312186446306D+03 PT353.800S Fri May 5 12:15:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C H H H H H H H 0.100318 0.099201 0.068012 0.079596 0.140277 -0.144141 0.087158 -0.709772 -0.709731 -0.322658 -0.316555 0.247104 0.238128 0.228745 0.223754 0.223727 0.228723 0.238114 0.00000 -10.06374 -10.06349 -10.02838 -9.93724 -9.90349 -9.90348 -9.21311 -9.21306 -7.03922 -7.03917 -7.02575 -7.02569 -7.02376 -7.02374 -1.00207 -0.89076 -0.88801 -0.79748 -0.79737 -0.75087 -0.64805 -0.63402 -0.63116 -0.56084 -0.54434 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-0.02406 -0.03107 -0.00178 -0.01107 -0.08872 -0.11967 0.04843 0.00083 0.00911 0.02701 -0.01328 -0.00459 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74387 1.22396 0.97527 1.00925 1.10324 0.90359 1.79379 1.79188 1.80120 0.22757 0.22777 0.22757 0.81384 0.78899 0.90173 0.75511 0.72329 0.93963 0.74387 1.22396 0.97528 1.00922 1.10315 0.90315 1.80231 1.78334 1.80124 0.22682 0.22855 0.22757 0.92367 0.67857 0.90215 0.90934 0.57144 0.94049 1.15977 0.83024 0.89217 0.73546 1.02187 1.04899 0.85826 0.03461 0.09698 0.27932 1.15981 0.83021 0.89684 0.73133 0.93194 1.13336 0.85509 -0.12823 0.25898 0.27534 1.15978 0.83028 0.89595 0.70997 1.14366 0.91614 0.86807 0.20855 -0.15713 0.27625 1.17430 0.81408 0.72582 0.60603 0.82847 0.93662 0.86601 0.04540 0.14073 0.01652 1.17460 0.81390 0.79665 0.34676 0.95163 0.83665 0.70015 -0.09588 0.12774 0.22658 1.17426 0.81435 0.72626 0.70034 0.90781 0.92586 0.86996 0.20878 0.21260 0.15266 1.17426 0.81435 0.72626 0.70034 0.90782 0.92588 0.86993 0.20880 0.21263 0.15261 1.17443 0.81422 0.77667 0.50309 0.87446 0.86395 0.78672 0.16085 0.11323 0.21498 1.17442 0.81421 0.77663 0.50053 0.89182 0.84687 0.78817 0.23899 0.03134 0.21322 0.51287 0.23621 0.50768 0.25126 0.50980 0.26411 0.51056 0.26360 0.51056 0.26360 0.50980 0.26411 0.50768 0.25126 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C H H H H H H H 0.048439 0.045883 0.042319 0.055326 0.148475 -0.153984 0.121205 -0.692877 -0.692884 -0.282599 -0.276194 0.250925 0.241062 0.226082 0.225837 0.225839 0.226087 0.241059 0.00000 -1.18143407e+00 1.57588405e-01 1.44766584e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0029 0.4005 0.0004 3.0295 -78.4459 -84.3834 -76.3232 -1.0455 0.0003 -0.0010 1.2716 -4.6659 3.3943 -1.0455 0.0003 -0.0010 -97.6393 6.9340 0.0274 -18.0378 13.3806 0.0094 -20.7428 5.3167 0.0021 0.0025 -1964.1534 -1326.9243 -247.5972 -22.3178 0.0484 -35.0496 -0.1276 0.0458 -0.1668 -538.3405 -372.4419 -266.0726 -0.0468 0.0020 -11.6819 0 -1316.5014796 3.592E-9 3.204E-4 0.9454098,-3.4689834,2.5235736,-0.7773231,0.0002289,-0.0007152 C01 [X(C6H7Cl2N3)] -1.1814341 0.1575884 0.0001448 @ 0.000361804 0.000274495 -0.000008382 0.000266776 -0.000472428 0.000048353 0.000354898 0.000922625 0.000065272 -0.000310060 -0.001119360 -0.000026705 0.000364841 0.000103765 0.000057508 0.000173286 0.000128707 -0.000004445 0.000390817 0.000280346 0.000026822 -0.000014712 0.000025160 -0.000009148 -0.000017393 0.000026066 0.000009424 -0.000626754 0.000389918 0.000039691 -0.001191116 -0.000210005 -0.000195169 0.000067441 -0.000012976 -0.000001229 -0.000146909 -0.000045478 0.000146606 0.000236575 -0.000081308 -0.000045911 0.000000196 -0.000040567 -0.000060291 0.000000862 -0.000040412 0.000059038 0.000235909 -0.000082187 0.000046017 -0.000146464 -0.000046361 -0.000147450 184.99029999999993 AuxInfo=1/0/N:8,9,6,7,10,11,1,2,4,3,5/E:(1,2)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CC3CCC3C3HHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s4s5;s2s3s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000035648 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.99029999999993 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,1,2,4,3,5/E:(1,2)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CC3CCC3C3HHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s4s5;s2s3s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11207.inp" -scrdir="/scratch/" chk=000035648-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 0 0 0 0 0 0 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 (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| 0.001158 0.000330 0.012192 0.004296 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.526848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.1795634675 140 316 140 49 49 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.99029999999993 AuxInfo=1/0/N:8,9,6,7,10,11,1,2,4,3,5/E:(1,2)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CC3CCC3C3HHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s4s5;s2s3s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.367715 0.000000 4.498297 2.693311 0.000000 2.693261 4.502193 2.421593 0.000000 2.688115 2.688873 2.419848 2.422925 0.000000 5.177059 5.169774 2.479937 2.486563 4.264980 0.000000 3.958587 3.961122 1.378183 1.376792 2.753768 1.511232 0.000000 6.137753 5.484006 3.028968 3.549651 5.013057 1.553071 2.511816 0.000000 6.137577 5.483547 3.029066 3.549617 5.013011 1.553071 2.511806 2.561493 0.000000 1.797826 3.920292 2.700482 1.353127 1.354875 3.697003 2.302095 4.626153 4.626022 0.000000 3.921288 1.798833 1.348160 2.703386 1.357306 3.690286 2.301802 4.263470 4.263781 2.261411 0.000000 5.014768 6.035239 3.360573 2.490757 4.702178 1.104314 2.108812 2.185470 2.185470 3.836960 4.410595 0.000000 6.524580 4.874194 2.745014 4.002672 4.953185 2.195489 2.768709 1.103726 2.825071 4.867751 3.968371 3.101478 0.000000 7.057943 6.496861 4.041391 4.444891 6.076250 2.186329 3.466374 1.104623 2.781150 5.616227 5.320600 2.538155 1.794397 0.000000 5.864147 5.690075 3.384014 3.515513 4.974379 2.211865 2.786977 1.104770 3.531291 4.510020 4.412447 2.523849 1.793421 1.788460 0.000000 5.863797 5.689226 3.384091 3.515424 4.974230 2.211863 2.786918 3.531290 1.104767 4.509741 4.412882 2.523881 3.848541 3.790552 4.391774 0.000000 7.057754 6.496515 4.041491 4.444836 6.076211 2.186326 3.466365 2.781194 1.104623 5.616099 5.320866 2.538112 3.151991 2.543332 3.790561 1.788454 0.000000 6.524482 4.873724 2.745180 4.002697 4.953212 2.195487 2.768747 2.825018 1.103725 4.867694 3.968784 3.101477 2.640127 3.151842 3.848525 1.793424 1.794396 0.000000 C6H7Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.99029999999993 AuxInfo=1/0/N:8,9,6,7,10,11,1,2,4,3,5/E:(1,2)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CC3CCC3C3HHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s4s5;s2s3s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.8210523 0.6389845 0.3903391 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= 3916 NPrTT= 19165 LenC2= 3564 LenP2D= 11981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.37D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1316.25522032698 -1316.21736772234 0.037852604642 -1316.47547128604 -0.258103563702 -1316.47106833875 0.004402947291 -1316.49685293831 -0.025784599568 -1316.50113391852 -0.004280980209 -1316.50135964877 -0.000225730244 -1316.50137565231 -0.000016003538 -1316.50145848201 -0.000082829705 -1316.50145843698 0.000000045034 -1316.50145852087 -0.000000083892 -1316.50145875301 -0.000000232143 -1316.50145879182 -0.000000038811 -1316.50145879204 -0.000000000221 -1316.50145879210 -0.000000000053 -1316.50145879210 -0.000000000004 -1316.50145879 16 1.312186572906e+03 -4.608535516152e+03 1.229667920986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120494. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.82D-15 1.75D-09 XBig12= 2.39D+02 7.82D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.82D-15 1.75D-09 XBig12= 1.06D+02 2.47D+00. 54 vectors produced by pass 2 Test12= 7.82D-15 1.75D-09 XBig12= 8.49D-01 1.51D-01. 54 vectors produced by pass 3 Test12= 7.82D-15 1.75D-09 XBig12= 1.21D-03 5.00D-03. 39 vectors produced by pass 4 Test12= 7.82D-15 1.75D-09 XBig12= 3.77D-07 6.99D-05. 11 vectors produced by pass 5 Test12= 7.82D-15 1.75D-09 XBig12= 3.16D-11 7.58D-07. 2 vectors produced by pass 6 Test12= 7.82D-15 1.75D-09 XBig12= 7.63D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.967 -4.810 125.836 0.002 0.005 60.694 229.549 -15.259 253.851 0.004 0.003 89.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.900S Fri May 5 12:18:22 2017 -100.73412 -100.73408 -14.06358 -14.05591 -14.05590 -10.06373 -10.06348 -10.02838 -9.93725 -9.90349 -9.90348 -9.21310 -9.21306 -7.03921 -7.03917 -7.02574 -7.02569 -7.02375 -7.02374 -1.00206 -0.89075 -0.88801 -0.79747 -0.79736 -0.75087 -0.64805 -0.63402 -0.63116 -0.56084 -0.54434 -0.47426 -0.45991 -0.43200 -0.41960 -0.40560 -0.38958 -0.37207 -0.35575 -0.35434 -0.33503 -0.33337 -0.31339 -0.31191 -0.29831 -0.29374 -0.29146 -0.28516 -0.25632 -0.25558 -0.12053 -0.11677 -0.05115 -0.01727 0.01413 0.08259 0.10072 0.10311 0.11973 0.13010 0.13939 0.15005 0.15953 0.16519 0.17555 0.17968 0.20301 0.20983 0.21597 0.22345 0.24003 0.25954 0.27507 0.28332 0.30730 0.31236 0.31817 0.32478 0.33243 0.34834 0.35309 0.37727 0.40051 0.41558 0.41930 0.45945 0.46088 0.47356 0.50815 0.52684 0.53346 0.57095 0.58191 0.59238 0.61183 0.64121 0.66555 0.68710 0.69027 0.69568 0.70090 0.71285 0.72186 0.76233 0.80883 0.85077 0.90846 0.93354 0.96896 0.99992 1.03219 1.04954 1.08096 1.09539 1.12403 1.12614 1.15489 1.21810 1.29044 1.33762 1.38568 1.44292 5.84279 5.85331 5.86160 5.87095 5.87571 5.88180 8.76638 8.85724 22.36106 22.38347 22.40698 22.57105 22.60270 22.64871 31.42734 31.45534 31.50582 217.66595 217.77099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C H H H H H H H 0.048407 0.045965 0.042348 0.055267 0.148381 -0.154103 0.121207 -0.692797 -0.692803 -0.282432 -0.276297 0.250961 0.241056 0.226064 0.225825 0.225828 0.226069 0.241053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N C C C C C C 0.048407 0.045965 0.042348 0.055267 0.148381 0.096858 0.121207 0.000148 0.000147 -0.282432 -0.276297 0.00000 -1.14818175e+00 -3.19698358e-01 -1.70355469e-05 1.29967114e+02 -4.81017803e+00 1.25835507e+02 1.75032415e-03 4.58245484e-03 6.06935155e+01 -5.0455 -0.0034 -0.0022 -0.0020 4.2575 9.7179 30.2122 98.9158 143.7350 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 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 29.7618 98.8951 143.7338 144.9185 152.6263 192.0718 217.1443 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