Gaussian 09 GINC-KIMIK2131 CBGUSER 000078575 EM64L-G09RevD.01 13-Jun-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 146.9622 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12213.inp" -scrdir="/scratch/" chk=000078575.chk nprocshared=8 mem=31GB #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 000078575 1 2 3 4 5 6 7 8 9 10 35 35 14 14 12 12 12 12 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 2 2 0 0 0 0 1 1 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 1 2 3 3 4 4 5 7 7 8 5 6 5 7 6 8 6 8 9 10 1.716 1.7158 1.3478 1.3479 1.3479 1.3477 1.3776 1.3776 1.083 1.0829 estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 3 2 2 4 3 3 8 4 4 7 3 4 5 5 5 6 6 6 7 7 7 8 8 8 7 8 3 6 6 4 5 5 8 9 9 7 10 10 116.069 116.0667 114.0921 123.9461 121.9618 114.0698 123.961 121.9692 121.965 116.1114 121.9236 121.9682 116.1151 121.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 6 6 1 1 3 3 3 3 9 9 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 5 5 7 7 6 6 8 8 6 6 6 6 8 8 8 8 1 6 8 9 2 5 7 10 2 4 2 4 4 10 4 10 179.9602 -0.0052 0.0101 179.9952 -179.932 -0.0289 0.0338 -179.9834 -0.053 -179.9464 179.9089 0.0156 -0.0258 179.9924 179.9901 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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 10 10 10 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= 1830 NPrTT= 8950 LenC2= 1698 LenP2D= 6023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.75D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02382 0.02383 0.02384 0.02384 0.02384 0.02385 0.02385 0.16000 0.16081 0.18094 0.22374 0.24917 0.25000 0.25000 0.29224 0.34046 0.35639 0.35674 0.46005 0.47663 0.50189 0.51326 0.55491 0.62793 RFO step: Lambda=-9.65473425D-06 EMin= 2.38213558D-02 1 2 0.00087099 0.00000074 0.00000081 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.42034 3.42029 2.53483 2.58002 2.53483 2.58003 2.69438 2.67342 2.06631 2.06631 2.06492 2.06493 2.05085 2.12031 2.11202 2.05086 2.12031 2.11202 2.10624 2.04354 2.13340 2.10624 2.04353 2.13341 -3.14159 0.00001 0.00002 -3.14155 -3.14151 -0.00002 0.00004 -3.14157 -0.00011 3.14158 3.14148 -0.00001 -0.00005 3.14156 3.14152 -0.00006 -0.00038 -0.00038 -0.00098 0.00049 -0.00098 0.00049 0.00008 -0.00148 -0.00018 -0.00018 0.00029 0.00029 0.00002 0.00013 -0.00015 0.00002 0.00013 -0.00015 -0.00014 -0.00009 0.00022 -0.00014 -0.00009 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00199 -0.00170 0.00041 -0.00170 0.00041 0.00002 -0.00053 -0.00017 -0.00017 0.00071 0.00071 0.00059 -0.00041 -0.00018 0.00059 -0.00042 -0.00017 -0.00054 0.00055 -0.00001 -0.00054 0.00054 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00197 -0.00195 -0.00096 0.00067 -0.00096 0.00067 0.00047 -0.00257 -0.00036 -0.00036 0.00074 0.00074 -0.00020 0.00073 -0.00053 -0.00020 0.00073 -0.00053 -0.00021 -0.00119 0.00140 -0.00021 -0.00118 0.00139 0.00007 0.00004 -0.00001 -0.00004 -0.00012 0.00009 -0.00007 -0.00002 0.00010 -0.00012 0.00014 -0.00008 0.00003 -0.00002 0.00006 0.00001 0.00002 0.00004 -0.00266 0.00108 -0.00266 0.00108 0.00049 -0.00310 -0.00053 -0.00053 0.00145 0.00145 0.00039 0.00032 -0.00070 0.00039 0.00032 -0.00070 -0.00075 -0.00064 0.00139 -0.00075 -0.00064 0.00138 0.00006 0.00002 -0.00001 -0.00003 -0.00011 0.00007 -0.00005 -0.00003 0.00009 -0.00009 0.00013 -0.00005 0.00002 0.00000 0.00005 0.00002 3.42035 3.42033 2.53217 2.58110 2.53217 2.58111 2.69487 2.67032 2.06577 2.06577 2.06637 2.06637 2.05124 2.12063 2.11132 2.05125 2.12062 2.11131 2.10549 2.04290 2.13479 2.10549 2.04290 2.13479 -3.14153 0.00003 0.00001 -3.14158 3.14156 0.00005 -0.00001 -3.14159 -0.00002 3.14149 -3.14157 -0.00006 -0.00003 3.14156 3.14157 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001483 0.000366 0.002653 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.583132e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 5 7 7 8 5 6 5 7 6 8 6 8 9 10 1.81 1.8099 1.3414 1.3653 1.3414 1.3653 1.4258 1.4147 1.0934 1.0934 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 5 6 1 1 3 2 2 4 3 3 8 4 4 7 3 4 5 5 5 6 6 6 7 7 7 8 8 8 7 8 3 6 6 4 5 5 8 9 9 7 10 10 118.3115 118.3116 117.5051 121.4848 121.0101 117.5057 121.4847 121.0096 120.6786 117.0863 122.235 120.6787 117.0858 122.2355 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 7 7 5 5 8 8 6 6 1 1 3 3 3 3 9 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 5 5 7 7 6 6 8 8 6 6 6 6 8 8 8 1 6 8 9 2 5 7 10 2 4 2 4 4 10 4 -179.9996 0.0004 0.0012 -179.9974 180.0046 -0.0009 0.0025 -179.9984 -0.0063 179.9994 -180.0064 -0.0006 -0.0027 179.9983 179.9957 -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 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; 0.000000 3.294300 0.000000 2.578589 3.985844 0.000000 3.986021 2.578206 2.804700 0.000000 1.715953 2.735426 1.347777 2.383440 0.000000 2.735386 1.715793 2.383272 1.347873 1.377600 0.000000 3.832173 4.384126 1.347873 2.383272 2.286900 2.669672 0.000000 4.384426 3.831677 2.383392 1.347692 2.669791 2.286800 1.377600 0.000000 4.645664 5.467095 2.067486 3.368930 3.256821 3.752565 1.082980 2.156024 0.000000 5.467354 4.645124 3.368988 2.067335 3.752643 3.256743 2.155918 1.082938 2.522800 0.000000 1.8662081 1.5585159 0.8492700 -10.02494 -9.97490 -9.97448 -9.21274 -9.21269 -7.03837 -7.03836 -7.02496 -7.02495 -7.02333 -7.02332 -0.96857 -0.89557 -0.84861 -0.80655 -0.72189 -0.64182 -0.61978 -0.52777 -0.49725 -0.46120 -0.44501 -0.43568 -0.39156 -0.35824 -0.34479 -0.30777 -0.30078 -0.29616 -0.26783 -0.25582 -0.24394 -0.11858 -0.08393 -0.01521 0.02465 0.04472 0.10828 0.12006 0.12478 0.18448 0.20175 0.22764 0.23761 0.29245 0.29507 0.29628 0.30964 0.34440 0.35627 0.36118 0.38415 0.38982 0.41172 0.41608 0.44082 0.50157 0.52969 0.55907 0.57550 0.59439 0.63213 0.64462 0.64625 0.67421 0.67841 0.71159 0.72708 0.75337 0.80274 0.83367 0.89323 0.93970 0.98582 1.12371 1.12649 1.27598 1.30785 1.50471 5.83150 5.83292 5.86742 5.86758 5.89180 5.91710 8.74617 8.94004 22.25500 22.34578 22.58796 22.60087 31.42376 31.50811 217.65222 217.86935 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 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 -100.73172 -100.73172 -14.05301 -14.05299 -10.02534 -10.02494 -9.97490 -9.97448 -9.21274 -9.21269 -7.03837 -7.03836 -7.02496 -7.02495 -7.02333 -7.02332 -0.96857 -0.89557 -0.84861 -0.80655 -0.72189 -0.64182 -0.61978 -0.52777 -0.49725 -0.46120 -0.44501 -0.43568 -0.39156 -0.35824 -0.34479 -0.30777 -0.30078 -0.29616 -0.26783 -0.25582 -0.24394 -0.11858 -0.08393 -0.01521 0.02465 0.04472 0.10828 0.12006 0.12478 0.18448 0.20175 0.22764 0.23761 0.29245 0.29507 0.29628 0.30964 0.34440 0.35627 0.36118 0.38415 0.38982 0.41172 0.41608 0.44082 0.50157 0.52969 0.55907 0.57550 0.59439 0.63213 0.64462 0.64625 0.67421 0.67841 0.71159 0.72708 0.75337 0.80274 0.83367 0.89323 0.93970 0.98582 1.12371 1.12649 1.27598 1.30785 1.50471 5.83150 5.83292 5.86742 5.86758 5.89180 5.91710 8.74617 8.94004 22.25500 22.34578 22.58796 22.60087 31.42376 31.50811 217.65222 217.86935 -0.03839 0.39532 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07612 -0.08863 -0.00030 0.00154 0.00000 0.00000 -0.00002 -0.00003 0.00475 0.00776 0.01834 0.02169 0.01313 0.00751 -0.00940 0.00226 -0.00781 -0.00828 -0.00002 0.00637 0.00316 0.00000 0.00000 -0.00083 -0.00061 0.00000 -0.00019 0.00000 0.00134 0.00000 0.00000 0.00835 0.00862 0.00004 0.00084 -0.00024 -0.00051 -0.00395 0.00324 0.00000 -0.00676 -0.00601 -0.00030 -0.00002 -0.00001 -0.00753 0.00303 0.00510 0.00001 -0.00264 -0.00556 -0.00549 0.00208 -0.00092 0.00001 -0.00690 -0.00285 -0.00366 0.00018 -0.00002 0.00000 0.00054 -0.00207 0.00000 0.00461 0.00348 0.00618 0.00435 -0.00260 0.00512 -0.01557 0.01033 -0.01809 0.00647 -0.00975 -0.00629 -0.00070 -0.00001 -0.00293 -0.00005 -0.00344 0.00063 0.07834 -0.07820 -0.00074 -0.00034 0.00049 -0.00006 -0.00034 0.00048 -1.07215 1.07188 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-0.00267 -0.00004 0.00661 0.00013 0.00194 -0.00176 0.03172 0.00683 0.02232 0.02402 0.00166 0.00256 0.00671 0.01693 0.00606 0.00141 0.00010 0.00007 -0.00095 0.00151 0.00252 0.00103 0.00103 0.00004 0.00116 0.00353 -0.00038 0.00014 0.00000 0.00000 0.00027 0.00032 -0.00486 0.00702 -0.00518 -0.00078 0.00039 -0.00881 0.02517 -0.05664 0.02646 -0.05448 -0.00033 0.10155 -0.07927 -0.00001 0.00006 0.02042 0.06013 0.00016 0.01471 -0.00043 0.14334 0.00004 0.00005 -0.02185 -0.06823 -0.00060 0.31683 -0.16083 1.15640 0.59107 -0.53438 0.00040 -1.12492 1.37039 1.14388 0.00366 -0.00066 0.54292 -0.02500 0.17059 0.00437 -1.06997 -0.73058 -0.42196 -3.11783 1.88120 0.00044 -0.14615 -1.16086 0.98017 0.05506 0.00298 -0.00347 -1.28999 0.95919 0.00055 -0.22397 0.06190 -0.31792 1.50095 -0.85810 0.81108 0.80454 2.74898 -0.74236 -0.47058 3.28081 -2.27995 -0.03055 -0.00005 0.01637 0.00019 -0.04474 -0.00587 -0.24926 -0.05804 -0.12107 -0.02282 0.03045 -0.03379 -0.04112 -0.10167 -0.05186 -0.01360 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 0.74384 1.22400 0.97484 1.00923 1.09950 0.90367 1.79012 1.79669 1.80156 0.22753 0.22713 0.22737 0.77145 0.85452 0.90874 0.63610 0.79268 0.93472 0.74384 1.22400 0.97484 1.00923 1.09951 0.90365 1.79014 1.79667 1.80156 0.22753 0.22713 0.22737 0.77171 0.85433 0.90873 0.63635 0.79233 0.93467 1.15980 0.83025 0.89818 0.72521 0.93140 1.17077 0.81772 -0.16351 0.26619 0.26576 1.15980 0.83025 0.89819 0.72517 0.93141 1.17077 0.81773 -0.16351 0.26618 0.26574 1.17429 0.81417 0.76701 0.48314 0.86464 0.90232 0.84643 -0.01812 0.11696 0.22601 1.17429 0.81417 0.76704 0.48305 0.86466 0.90233 0.84642 -0.01796 0.11679 0.22603 1.17437 0.81421 0.77753 0.43482 0.92383 0.93219 0.76399 0.09415 0.13667 0.20775 1.17437 0.81421 0.77753 0.43473 0.92396 0.93218 0.76399 0.09415 0.13667 0.20771 0.51695 0.22131 0.51697 0.22128 2.3156 0.0001 0.0003 2.3156 -52.0867 -66.6911 -58.8594 0.0033 0.0007 -0.0010 7.1257 -7.4787 0.3530 0.0033 0.0007 -0.0010 93.1570 0.0118 -0.0180 22.5505 0.0093 0.0053 22.8166 0.0045 -0.0026 0.0026 -830.8706 -709.5898 -60.5758 -0.0017 0.0198 0.0282 0.0113 0.0199 0.0182 -237.1490 -165.5014 -123.5457 0.0038 -0.0008 -0.0005 0 0 0 0 0 0 0 0 0 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; 0.000000 3.316382 0.000000 2.705132 4.077959 0.000000 4.077979 2.705120 2.807917 0.000000 1.809964 2.829203 1.341373 2.408904 0.000000 2.829224 1.809942 2.408909 1.341374 1.425806 0.000000 3.982537 4.533455 1.365288 2.415869 2.323874 2.723514 0.000000 4.533471 3.982525 2.415866 1.365291 2.723507 2.323878 1.414714 0.000000 4.806349 5.626815 2.102171 3.415683 3.299737 3.816879 1.093442 2.201648 0.000000 5.626831 4.806334 3.415683 2.102169 3.816873 3.299737 2.201653 1.093443 2.581192 0.000000 1.8372957 1.4304630 0.8042771 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= 97 97 97 97 97 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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= 1830 NPrTT= 8950 LenC2= 1690 LenP2D= 5957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.99D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 97 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1182.57952278153 -1182.49307704741 0.086445734120 -1182.68138575500 -0.188308707583 -1182.68126202028 0.000123734715 -1182.69173024477 -0.010468224482 -1182.69193808530 -0.000207840533 -1182.69198977795 -0.000051692653 -1182.69199035922 -0.000000581265 -1182.69215502350 -0.000164664288 -1182.69215514802 -0.000000124519 -1182.69215510864 0.000000039382 -1182.69215515503 -0.000000046389 -1182.69215515603 -0.000000001001 -1182.69215515607 -0.000000000034 -1182.69215515609 -0.000000000020 -1182.69215515609 -0.000000000001 -1182.69215516 16 1.179664970449e+03 -3.755566280585e+03 9.144661832876e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727127. IVT= 49970 IEndB= 49970 NGot= 4160749568 MDV= 4147945824 LenX= 4147945824 LenY= 4147935383 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.11043332e-01 4.99896695e-05 1.18253637e-04 1 2 3 4 5 6 7 8 9 10 17 17 7 7 6 6 6 6 1 1 -0.040960379 0.018814543 -0.000013818 -0.041053247 -0.018857080 -0.000014711 0.000295383 0.001447164 0.000000581 0.000144975 -0.001457362 -0.000069675 0.021573237 0.023224332 0.000008101 0.021658152 -0.023272089 0.000102030 0.012070627 0.026064461 -0.000043253 0.012197624 -0.025948204 0.000008518 0.007021830 0.003055549 0.000014579 0.007051797 -0.003071313 0.000007648 0.041053247 0.016183771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.70439433680 -1182.70453500329 -0.000140666491 -1182.70451274563 0.000022257663 -1182.70454740264 -0.000034657007 -1182.70454795400 -0.000000551364 -1182.70454829334 -0.000000339338 -1182.70454830347 -0.000000010126 -1182.70454830550 -0.000000002035 -1182.70454830565 -0.000000000150 -1182.70454830564 0.000000000015 -1182.70454830563 0.000000000005 -1182.70454831 11 1.179000525958e+03 -3.730469437554e+03 9.023760832819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727127. IVT= 49970 IEndB= 49970 NGot= 4160749568 MDV= 4147945824 LenX= 4147945824 LenY= 4147935383 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= 5050 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 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 -100.728570 -100.728568 -14.061374 -14.061361 -10.037004 -10.036761 -9.987946 -9.987658 -9.207402 -9.207351 -7.033497 -7.033493 -7.019786 -7.019781 -7.018361 -7.018349 -0.961477 -0.890785 -0.822807 -0.786067 -0.723317 -0.630894 -0.628035 -0.523847 -0.493098 -0.459743 -0.436897 -0.429516 -0.394372 -0.354281 -0.335319 -0.304833 -0.297581 -0.293560 -0.270044 -0.259179 -0.245908 -0.120834 -0.098821 -0.050776 -0.022301 0.030510 0.097694 0.107219 0.118095 0.179764 0.200347 0.226200 0.227719 0.276796 0.296824 0.297412 0.304510 0.331145 0.349221 0.354851 0.376586 0.380459 0.407930 0.414099 0.430171 0.468955 0.526426 0.548733 0.562758 0.596019 0.632552 0.636216 0.647591 0.670491 0.672274 0.713811 0.714710 0.746976 0.811440 0.861630 0.890720 0.923937 0.960618 1.108692 1.116344 1.263760 1.282087 1.493211 5.831642 5.835985 5.870302 5.871003 5.895024 5.924693 8.695022 8.895839 22.248200 22.338728 22.553888 22.563282 31.412253 31.497991 217.587224 217.809968 137.016798 137.016838 22.044682 22.046514 15.958487 15.955428 15.956424 15.955081 21.398382 21.398322 20.478728 20.478769 20.497336 20.497422 20.498736 20.498962 1.825215 2.156077 2.418546 2.954749 2.238927 1.954902 1.995135 1.597928 1.467267 1.844244 1.180523 1.861734 1.978099 1.604603 1.589305 2.324240 2.084841 2.263879 2.445121 2.003236 2.014783 1.940908 1.692871 2.833585 3.128572 2.174667 1.600269 1.370176 1.445428 1.230921 1.593869 1.267470 1.273386 2.335224 1.360808 1.281310 1.326930 2.429421 1.797900 2.777476 1.494793 2.479983 2.385795 2.228732 1.949967 3.399495 2.090578 3.317939 2.656576 2.084077 3.041956 2.365790 3.202343 2.865637 2.047807 2.963746 2.919557 3.084091 3.083241 2.207149 2.772253 2.540209 3.369339 2.791047 3.939293 3.967388 3.075775 4.050174 16.522971 16.518796 16.575730 16.514053 16.583240 16.508595 34.818307 34.914961 57.408276 57.407810 57.390888 57.390264 80.071711 80.066535 561.814619 562.057945 1.179000525958D+03 PT213.900S 2017-06-13T09:13:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C H H 0.076300 0.076409 0.098231 0.098248 -0.176834 -0.176821 -0.259497 -0.259522 0.261734 0.261750 0.00000 -10.03676 -9.98795 -9.98766 -9.20740 -9.20735 -7.03350 -7.03349 -7.01979 -7.01978 -7.01836 -7.01835 -0.96148 -0.89079 -0.82281 -0.78607 -0.72332 -0.63089 -0.62804 -0.52385 -0.49310 -0.45974 -0.43690 -0.42952 -0.39437 -0.35428 -0.33532 -0.30483 -0.29758 -0.29356 -0.27004 -0.25918 -0.24591 -0.12083 -0.09882 -0.05078 -0.02230 0.03051 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-3.27217 2.18580 -0.02173 0.00001 -0.00208 -0.00001 -0.03764 -0.00841 -0.22595 -0.06188 -0.11960 -0.02120 0.05166 0.00011 -0.04022 0.10195 -0.04689 -0.01457 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 0.74386 1.22397 0.97515 1.00961 1.10013 0.91101 1.78777 1.79744 1.80165 0.22821 0.22743 0.22765 0.73504 0.85935 0.90629 0.65000 0.83514 0.95115 0.74386 1.22397 0.97515 1.00960 1.10013 0.91100 1.78777 1.79743 1.80165 0.22821 0.22743 0.22765 0.73515 0.85924 0.90629 0.65014 0.83498 0.95115 1.15976 0.83033 0.89310 0.72278 0.92726 1.17472 0.82317 -0.17238 0.27042 0.27329 1.15976 0.83033 0.89310 0.72278 0.92725 1.17472 0.82317 -0.17239 0.27044 0.27329 1.17444 0.81422 0.76214 0.54190 0.84477 0.86964 0.82151 -0.01825 0.10914 0.22410 1.17444 0.81422 0.76214 0.54190 0.84481 0.86961 0.82151 -0.01821 0.10910 0.22410 1.17444 0.81425 0.77732 0.46026 0.90862 0.91655 0.75792 0.09002 0.12925 0.21328 1.17444 0.81425 0.77732 0.46026 0.90867 0.91650 0.75792 0.09006 0.12921 0.21328 0.51101 0.23019 0.51101 0.23019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C H H 0.029154 0.029167 0.097559 0.097556 -0.143597 -0.143599 -0.241914 -0.241915 0.258795 0.258795 0.00000 1.16284324e+00 2.20395251e-04 1.19709982e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9557 0.0006 0.0003 2.9557 -52.0290 -66.7933 -59.3638 0.0032 0.0010 -0.0003 7.3664 -7.3979 0.0316 0.0032 0.0010 -0.0003 102.6149 0.0190 -0.0047 26.5797 0.0107 0.0022 25.2348 0.0059 -0.0018 0.0007 -900.1831 -723.5758 -61.5230 -0.0298 -0.0254 -0.0056 -0.0098 -0.0391 -0.0078 -251.5367 -180.2998 -126.0737 -0.0008 -0.0098 -0.0111 0 -1182.7045483 1.184E-9 6.452E-4 5.4767064,-5.5001856,0.0234792,0.0023885,0.0007319,-0.00023 C01 [X(C4H2Cl2N2)] 1.1628432 0.0002204 0.0001197 @ 0.000344089 -0.000175018 -0.000000312 0.000338011 0.000171613 -0.000002128 -0.001234307 -0.000526382 0.000000592 -0.001231340 0.000525272 -0.000003488 0.000403218 0.000922369 -0.000001540 0.000407017 -0.000916723 0.000006890 0.000718513 -0.001651322 0.000000104 0.000714958 0.001649269 0.000000813 -0.000230091 0.000031542 -0.000001385 -0.000230069 -0.000030620 0.000000454 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078575 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H2Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.9622 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20392.inp" -scrdir="/scratch/" chk=000078575-Freq.chk nprocshared=8 mem=31GB #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 000078575 1 2 3 4 5 6 7 8 9 10 35 35 14 14 12 12 12 12 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 2 2 0 0 0 0 1 1 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| 0.001652 0.000645 0.002834 0.001362 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.020150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.3882759816 100 224 100 37 37 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; 0.000000 3.316382 0.000000 2.705131 4.077959 0.000000 4.077979 2.705120 2.807917 0.000000 1.809964 2.829203 1.341373 2.408904 0.000000 2.829224 1.809942 2.408909 1.341374 1.425807 0.000000 3.982537 4.533455 1.365288 2.415869 2.323875 2.723514 0.000000 4.533470 3.982525 2.415865 1.365291 2.723507 2.323878 1.414714 0.000000 4.806349 5.626815 2.102172 3.415683 3.299737 3.816880 1.093442 2.201648 0.000000 5.626831 4.806334 3.415683 2.102169 3.816873 3.299737 2.201653 1.093443 2.581192 0.000000 C4H2Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s4s5;s3;s4s7;s7;s8;/rC:;;;;;;;;;; 1.8372953 1.4304631 0.8042771 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= 1830 NPrTT= 8950 LenC2= 1690 LenP2D= 5957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.99D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 97 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1182.60258582161 -1182.46794946238 0.134636359222 -1182.69939512599 -0.231445663604 -1182.69639629422 0.002998831766 -1182.70408719201 -0.007690897789 -1182.70434774321 -0.000260551203 -1182.70440443475 -0.000056691540 -1182.70440513670 -0.000000701948 -1182.70454817553 -0.000143038828 -1182.70454830419 -0.000000128660 -1182.70454828640 0.000000017791 -1182.70454830677 -0.000000020370 -1182.70454830681 -0.000000000040 -1182.70454830681 -0.000000000005 -1182.70454830681 0.000000000008 -1182.70454831 15 1.179000524479e+03 -3.730469425590e+03 9.023760768220e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727287. IVT= 50130 IEndB= 50130 NGot= 4160749568 MDV= 4147945664 LenX= 4147945664 LenY= 4147935223 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= 5050 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 4160749364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13688842. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 7.06D-15 3.03D-09 XBig12= 2.89D+02 1.14D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.06D-15 3.03D-09 XBig12= 6.80D+01 2.09D+00. 30 vectors produced by pass 2 Test12= 7.06D-15 3.03D-09 XBig12= 1.35D+00 2.01D-01. 30 vectors produced by pass 3 Test12= 7.06D-15 3.03D-09 XBig12= 2.09D-03 9.53D-03. 30 vectors produced by pass 4 Test12= 7.06D-15 3.03D-09 XBig12= 7.96D-07 2.03D-04. 8 vectors produced by pass 5 Test12= 7.06D-15 3.03D-09 XBig12= 2.61D-10 4.02D-06. 2 vectors produced by pass 6 Test12= 7.06D-15 3.03D-09 XBig12= 5.64D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 160 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.923 0.000 77.104 -0.008 -0.002 27.206 247.848 0.000 163.771 -0.020 -0.005 37.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT117.300S 2017-06-13T09:13:42.000+02:00 -100.72857 -100.72857 -14.06137 -14.06136 -10.03700 -10.03676 -9.98795 -9.98766 -9.20740 -9.20735 -7.03350 -7.03349 -7.01979 -7.01978 -7.01836 -7.01835 -0.96148 -0.89079 -0.82281 -0.78607 -0.72332 -0.63089 -0.62804 -0.52385 -0.49310 -0.45974 -0.43690 -0.42952 -0.39437 -0.35428 -0.33532 -0.30483 -0.29758 -0.29356 -0.27004 -0.25918 -0.24591 -0.12083 -0.09882 -0.05078 -0.02230 0.03051 0.09769 0.10722 0.11809 0.17976 0.20035 0.22620 0.22772 0.27680 0.29682 0.29741 0.30451 0.33115 0.34922 0.35485 0.37659 0.38046 0.40793 0.41410 0.43017 0.46896 0.52643 0.54873 0.56276 0.59602 0.63255 0.63622 0.64759 0.67049 0.67227 0.71381 0.71471 0.74698 0.81144 0.86163 0.89072 0.92394 0.96062 1.10869 1.11634 1.26376 1.28209 1.49321 5.83164 5.83598 5.87030 5.87100 5.89502 5.92469 8.69502 8.89584 22.24820 22.33873 22.55389 22.56328 31.41225 31.49799 217.58722 217.80997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C H H 0.029154 0.029167 0.097559 0.097557 -0.143597 -0.143600 -0.241914 -0.241915 0.258795 0.258795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl N N C C C C 0.029154 0.029167 0.097559 0.097557 -0.143597 -0.143600 0.016881 0.016880 0.00000 -1.16284251e+00 9.80260784e-06 1.19465935e-04 1.11923441e+02 5.47864840e-05 7.71039342e+01 -7.80275093e-03 -1.77933265e-03 2.72056488e+01 -0.0020 0.0034 0.0045 11.8151 13.6500 19.3245 91.2183 185.3656 243.8480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.1896 185.3656 243.8479 343.7589 396.5157 435.8940 474.8416 511.5277 611.4179 742.6727 757.3816 856.8099 937.3836 967.7083 1033.5002 1160.2694 1179.7062 1259.4779 1332.6665 1391.4154 1479.6484 1498.7993 3158.6112 3182.8386 7.8673 31.0209 5.8387 13.9027 10.7706 14.3341 12.2121 3.8092 11.5379 7.5741 8.7362 1.2175 1.4631 8.9927 3.5503 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