Gaussian 09 GINC-KIMIK2023 CBGUSER 000251614 EM64L-G09RevD.01 8-Feb-2018 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 129.50130000000001 0 1 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22412.inp" -scrdir="/scratch/" chk=000251614.chk nprocshared=4 mem=7GB #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 000251614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 6 7 8 7 5 7 13 6 9 10 11 12 14 15 16 1.7898 1.3858 1.4542 1.2131 1.4801 1.3998 1.0245 1.5271 1.1168 1.1205 1.108 1.1067 1.0943 1.0957 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 4 4 4 6 6 9 1 1 1 5 5 11 2 2 3 2 2 2 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 7 13 13 6 9 10 9 10 10 5 11 12 11 12 12 3 4 4 14 15 16 15 16 16 115.3277 117.837 115.8974 118.0259 112.9422 107.3073 109.123 110.7783 109.5618 106.925 109.1175 107.7466 107.8772 112.2994 111.596 108.0374 123.9929 108.2301 127.6929 108.7489 110.3913 102.2826 110.9538 112.0308 112.0689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 7 7 13 13 13 5 5 13 13 4 4 4 9 9 9 10 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 3 4 14 15 16 6 9 10 6 9 10 2 3 2 3 1 11 12 1 11 12 1 11 12 7.0909 -169.7985 74.3698 -47.5734 -166.9902 84.547 -153.0826 -37.5656 -63.3467 59.0237 174.5407 -162.6039 20.6555 -15.3988 167.8606 63.105 -56.2903 -177.7753 -57.3013 -176.6967 61.8183 -175.029 65.5757 -55.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2208 LenP2D= 7721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.68D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00384 0.00577 0.00896 0.01685 0.01824 0.04127 0.05154 0.05497 0.05763 0.06891 0.09489 0.10118 0.10625 0.13176 0.15627 0.15938 0.16013 0.16057 0.16135 0.16540 0.20615 0.21761 0.22542 0.22872 0.25180 0.25937 0.28185 0.30020 0.31837 0.32624 0.32822 0.32967 0.34190 0.34237 0.35018 0.35562 0.39121 0.43555 0.45983 0.49411 0.87793 RFO step: Lambda=-1.11507799D-07. 1 2 3 0.00130336 0.00000130 0.00000000 0.00000684 0.00000677 0.00000677 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.59027 2.65874 2.79156 2.37970 2.76204 2.60389 1.92988 2.89025 2.09118 2.09103 2.07741 2.07894 2.08503 2.08462 2.07745 2.00193 2.12575 2.08586 2.07085 1.97326 1.92887 1.86710 1.91206 1.89599 1.88374 1.91964 1.83836 1.83538 1.96397 1.95350 1.94483 2.17199 1.90658 2.20461 1.92804 1.93032 1.82751 1.90408 1.93578 1.93751 0.00986 -3.13057 1.10523 -1.00464 -3.09290 2.02341 -2.10940 -0.06294 -1.07684 1.07354 3.12000 -3.12997 0.01281 -0.02938 3.11340 1.11720 -0.92645 -3.13248 -1.04245 -3.08610 0.99106 -3.09634 1.14320 -1.06283 0.00006 -0.00011 0.00000 0.00003 0.00005 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00007 0.00004 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00010 0.00006 -0.00002 0.00023 -0.00005 -0.00012 0.00004 0.00006 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00019 -0.00017 -0.00001 0.00001 0.00000 -0.00007 -0.00010 0.00019 -0.00009 0.00006 0.00010 0.00000 -0.00006 0.00003 -0.00011 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00069 0.00069 -0.00046 -0.00048 -0.00047 -0.00089 -0.00069 -0.00072 0.00131 0.00151 0.00149 0.00108 0.00109 -0.00110 -0.00109 -0.00022 -0.00030 -0.00029 -0.00027 -0.00036 -0.00035 -0.00040 -0.00049 -0.00048 0.00024 -0.00023 0.00005 -0.00002 0.00022 0.00003 -0.00008 -0.00016 0.00002 0.00005 0.00001 0.00003 -0.00005 -0.00003 -0.00002 -0.00002 0.00015 -0.00050 0.00031 0.00012 0.00016 -0.00015 -0.00024 0.00008 0.00002 -0.00012 -0.00018 -0.00010 0.00004 0.00028 0.00002 -0.00023 0.00016 0.00007 0.00008 -0.00004 -0.00020 0.00000 0.00013 0.00002 -0.00008 0.00010 -0.00258 -0.00261 -0.00250 -0.00086 -0.00096 -0.00093 0.00027 0.00017 0.00020 0.00082 0.00100 -0.00032 -0.00014 -0.00027 0.00000 -0.00030 -0.00039 -0.00012 -0.00042 -0.00033 -0.00006 -0.00036 0.00034 -0.00017 0.00004 0.00021 0.00017 -0.00009 -0.00004 -0.00010 -0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00021 0.00001 -0.00048 0.00035 0.00012 0.00009 -0.00025 -0.00004 -0.00001 0.00008 -0.00002 -0.00017 -0.00016 0.00007 0.00017 0.00007 -0.00024 0.00016 0.00008 0.00007 -0.00005 -0.00025 0.00003 0.00015 0.00004 0.00060 0.00079 -0.00304 -0.00310 -0.00297 -0.00175 -0.00165 -0.00165 0.00158 0.00168 0.00169 0.00191 0.00209 -0.00142 -0.00123 -0.00049 -0.00031 -0.00059 -0.00066 -0.00048 -0.00076 -0.00073 -0.00055 -0.00083 3.59061 2.65857 2.79160 2.37991 2.76221 2.60380 1.92984 2.89015 2.09116 2.09106 2.07741 2.07895 2.08500 2.08460 2.07744 2.00172 2.12576 2.08538 2.07120 1.97338 1.92897 1.86685 1.91201 1.89598 1.88382 1.91962 1.83819 1.83522 1.96404 1.95367 1.94490 2.17175 1.90674 2.20470 1.92812 1.93027 1.82726 1.90411 1.93594 1.93754 0.01047 -3.12978 1.10219 -1.00773 -3.09587 2.02165 -2.11106 -0.06459 -1.07526 1.07522 3.12169 -3.12806 0.01490 -0.03080 3.11216 1.11671 -0.92676 -3.13307 -1.04312 -3.08658 0.99029 -3.09707 1.14265 -1.06366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000026 0.003754 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.852885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 6 7 8 7 5 7 13 6 9 10 11 12 14 15 16 1.8999 1.4069 1.4772 1.2593 1.4616 1.3779 1.0212 1.5295 1.1066 1.1065 1.0993 1.1001 1.1034 1.1031 1.0993 -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 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 7 5 5 7 4 4 4 6 6 9 1 1 1 5 5 11 2 2 3 2 2 2 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 7 13 13 6 9 10 9 10 10 5 11 12 11 12 12 3 4 4 14 15 16 15 16 16 114.7021 121.7968 119.5112 118.6507 113.0592 110.5164 106.9769 109.5528 108.6321 107.9304 109.987 105.3303 105.1596 112.5271 111.9271 111.4305 124.4459 109.239 126.315 110.4687 110.5992 104.7087 109.0959 110.9122 111.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 7 7 7 7 7 7 13 13 13 5 5 13 13 4 4 4 9 9 9 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 3 4 14 15 16 6 9 10 6 9 10 2 3 2 3 1 11 12 1 11 12 1 11 0.5652 -179.3685 63.3253 -57.5615 -177.2102 115.9327 -120.8599 -3.6063 -61.6982 61.5093 178.7629 -179.334 0.7339 -1.6834 178.3845 64.0106 -53.0816 -179.4777 -59.7282 -176.8204 56.7835 -177.4072 65.5007 -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 0 129.50130000000001 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.695634 0.000000 4.858518 2.296085 0.000000 3.141624 2.256914 2.346888 0.000000 2.706673 3.620244 2.882261 1.480062 0.000000 1.789842 4.261880 3.602286 2.506962 1.527142 0.000000 4.136317 1.385796 1.213146 1.399826 2.466781 3.259854 0.000000 6.036111 1.454194 2.707556 3.594068 4.852263 5.460230 2.399857 0.000000 2.887907 4.357875 3.840099 2.102691 1.116800 2.188487 3.332230 5.659433 0.000000 3.704752 3.957747 2.545807 2.129036 1.120534 2.175700 2.613344 4.961551 1.797627 0.000000 2.374916 3.987924 3.230296 2.780446 2.200908 1.108021 3.058927 5.001962 3.125981 2.581829 0.000000 2.375826 5.310453 4.356702 3.467979 2.191152 1.106728 4.209725 6.458296 2.562486 2.508050 1.792194 0.000000 2.830263 2.369185 3.211945 1.024463 2.136494 2.833512 2.087269 3.820226 2.466003 3.029493 3.170789 3.853226 0.000000 6.711678 2.082076 2.916400 3.929465 5.171663 6.019650 2.774401 1.094267 5.880109 5.140025 5.673147 6.969021 4.258495 0.000000 6.166356 2.103722 2.502353 3.946588 4.981567 5.400408 2.605209 1.095717 5.924417 4.953899 4.758528 6.322963 4.323618 1.804323 0.000000 6.395257 1.998168 3.731273 4.253769 5.597034 6.091032 3.244451 1.095527 6.355105 5.856274 5.621910 7.141340 4.236602 1.815750 1.817360 0.000000 3.5720777 0.7710414 0.6934819 -9.96038 -9.95402 -9.94477 -9.18031 -7.00565 -6.99240 -6.99190 -1.02662 -0.94428 -0.85954 -0.79847 -0.68874 -0.64622 -0.57588 -0.53306 -0.49662 -0.45205 -0.43296 -0.41709 -0.41556 -0.39406 -0.38088 -0.37303 -0.35854 -0.33813 -0.30784 -0.26900 -0.26281 -0.25195 -0.23820 -0.22380 -0.00456 -0.00176 0.04836 0.08373 0.09551 0.09770 0.10749 0.12565 0.14143 0.15982 0.17407 0.17697 0.18189 0.20161 0.22213 0.24068 0.25226 0.26213 0.27558 0.28158 0.29537 0.32077 0.33495 0.35424 0.37917 0.41457 0.42619 0.50987 0.54303 0.57505 0.60533 0.61183 0.64480 0.68549 0.70372 0.72762 0.74208 0.79730 0.80424 0.82031 0.84986 0.85764 0.89459 0.93321 0.95469 1.03688 1.05044 1.06769 1.08607 1.09884 1.11021 1.15595 1.29017 1.40735 1.63670 1.68533 5.89244 5.89991 5.91346 8.65084 22.35433 22.46962 22.51414 22.58907 31.46950 41.50806 41.53248 217.53020 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 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 -100.69975 -18.79631 -18.75060 -14.02818 -10.04341 -9.96038 -9.95402 -9.94477 -9.18031 -7.00565 -6.99240 -6.99190 -1.02662 -0.94428 -0.85954 -0.79847 -0.68874 -0.64622 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22407 0.97354 1.01253 1.07989 0.92255 1.80081 1.78600 1.80190 0.22767 0.22850 0.22756 0.89660 0.71266 0.91066 0.92652 0.59097 0.95077 1.13232 0.85939 0.94751 0.87007 1.01466 1.16316 1.26766 0.19969 0.37619 0.45691 1.13243 0.85927 0.97074 0.82933 1.23985 1.09297 1.08696 0.41560 0.27190 0.35276 1.15920 0.83117 0.82769 0.71265 0.95154 1.00955 1.13762 0.12465 0.19154 0.39734 1.17433 0.81432 0.73023 0.61932 0.81835 0.90022 0.91030 0.08020 0.18684 0.14862 1.17437 0.81416 0.73499 0.74803 0.93413 0.76306 0.93534 0.23070 0.08641 0.16581 1.17447 0.81439 0.80247 0.12439 0.84749 0.83701 0.81275 0.05944 0.10482 0.14059 1.17434 0.81432 0.75321 0.66414 0.71745 0.98296 0.94571 0.07083 0.19670 0.18251 0.50702 0.24262 0.50065 0.24437 0.50636 0.21053 0.50775 0.22395 0.48724 0.19151 0.51569 0.24923 0.51182 0.24335 0.51529 0.25355 -0.0441 0.0346 -0.1447 0.1551 -49.4155 -58.3951 -54.0416 8.3624 1.0960 0.8560 4.5352 -4.4443 -0.0908 8.3624 1.0960 0.8560 95.5490 -18.3015 6.2800 14.3902 -17.0297 4.2180 16.7657 -6.7948 -3.3766 5.7910 -1524.4842 -328.8729 -148.0596 134.9044 -10.3170 82.0560 -4.6429 -9.8880 -8.6539 -320.2456 -282.4318 -81.0698 0.9982 -2.6743 24.7800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.50130000000001 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 5.149673 0.000000 5.323440 2.359997 0.000000 3.234485 2.270632 2.353659 0.000000 2.816956 3.664511 2.902803 1.461611 0.000000 1.899889 4.589129 3.966950 2.495339 1.529453 0.000000 4.519378 1.406945 1.259284 1.377920 2.481399 3.543879 0.000000 6.568894 1.477231 2.753379 3.623176 4.900515 5.847942 2.428749 0.000000 2.982713 4.285179 3.667162 2.120052 1.106607 2.167184 3.213100 5.556032 0.000000 3.800078 3.889503 2.411854 2.074891 1.106527 2.155233 2.514247 4.879304 1.789672 0.000000 2.433609 4.462870 3.842041 2.750493 2.199103 1.099319 3.500540 5.594493 3.101613 2.560586 0.000000 2.431673 5.597286 4.679678 3.450918 2.192296 1.100129 4.449320 6.811252 2.510369 2.522192 1.817291 0.000000 2.941135 2.371115 3.237354 1.021249 2.156343 2.856046 2.071480 3.844816 2.553344 3.004072 3.136789 3.870218 0.000000 7.134426 2.130620 2.779052 3.988209 5.139756 6.286167 2.742913 1.103352 5.667227 4.979255 6.157279 7.167849 4.333095 0.000000 6.780923 2.132085 2.696006 3.970689 5.102297 5.882124 2.702377 1.103134 5.912027 4.940788 5.448748 6.806625 4.329223 1.797406 0.000000 7.050244 2.053153 3.819992 4.323482 5.704712 6.576988 3.312901 1.099340 6.313186 5.821277 6.309858 7.595966 4.310111 1.814342 1.815238 0.000000 4.0308553 0.6669784 0.5971684 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2184 LenP2D= 7599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.09D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -821.793018245074 -821.742486476255 0.050531768818 -821.905346788162 -0.162860311907 -821.898164438769 0.007182349393 -821.943489759451 -0.045325320682 -821.960106592979 -0.016616833528 -821.960445611268 -0.000339018288 -821.960486633073 -0.000041021806 -821.960488156021 -0.000001522948 -821.960493757390 -0.000005601369 -821.960493718142 0.000000039248 -821.960493789287 -0.000000071145 -821.960493878444 -0.000000089157 -821.960493887251 -0.000000008807 -821.960493887288 -0.000000000037 -821.960493887311 -0.000000000023 -821.960493887312 -0.000000000001 -821.960493887 17 8.193802779372e+02 -2.838310759576e+03 7.482584710618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15890019. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73592345e-02 1.36048223e-02 -5.69162075e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.015093635 0.035729312 -0.004791958 -0.004981526 0.013409199 -0.006154415 0.007792651 -0.056907480 0.030031324 -0.005988258 -0.010257417 0.013968769 0.005928334 -0.010561305 -0.013523791 0.006485403 -0.031635347 0.013376994 -0.020049280 0.048459423 -0.038484310 0.001072756 0.007602487 0.001027325 0.000973221 -0.000294803 0.007640067 0.000121749 0.010440806 -0.000309862 -0.000009775 -0.000634712 -0.004923195 0.002334802 0.001299451 -0.002263680 0.004540822 -0.000825815 -0.000888394 0.006813141 -0.003415354 -0.000891039 0.002791317 -0.002331950 0.003898574 0.007268279 -0.000076493 0.002287590 0.056907480 0.016152102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.971189340960 -821.971252859042 -0.000063518083 -821.971252301991 0.000000557051 -821.971253279734 -0.000000977743 -821.971253405656 -0.000000125922 -821.971253433487 -0.000000027831 -821.971253433937 -0.000000000450 -821.971253433955 -0.000000000018 -821.971253433958 -0.000000000003 -821.971253434 9 8.190357657394e+02 -2.812543631147e+03 7.356349063450e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888794. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 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 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 -100.695756 -18.801340 -18.746636 -14.034752 -10.046362 -9.968519 -9.957776 -9.948635 -9.174431 -7.000003 -6.986833 -6.986347 -1.007454 -0.926211 -0.862530 -0.776367 -0.694686 -0.646314 -0.581638 -0.544106 -0.495821 -0.457597 -0.428921 -0.416551 -0.406554 -0.393767 -0.377233 -0.372593 -0.354389 -0.337425 -0.308621 -0.266554 -0.261386 -0.249488 -0.230431 -0.225828 -0.039007 -0.007851 0.039740 0.079568 0.093062 0.095206 0.101157 0.124012 0.145433 0.157932 0.172973 0.175247 0.175956 0.196727 0.221680 0.233474 0.247270 0.260390 0.271825 0.277004 0.302886 0.310981 0.334474 0.350883 0.375287 0.401519 0.423478 0.496197 0.532921 0.568490 0.591488 0.614877 0.659447 0.694434 0.696905 0.715203 0.749241 0.788766 0.808550 0.814984 0.842162 0.864336 0.881763 0.933116 0.963503 1.014500 1.044254 1.060248 1.086272 1.095567 1.121794 1.155547 1.286816 1.389812 1.641114 1.681926 5.894405 5.903555 5.916348 8.632500 22.338736 22.464931 22.505906 22.584396 31.463403 41.504386 41.528767 217.503086 137.017160 29.116729 29.117929 22.045929 15.960072 15.958043 15.958555 15.958846 21.398271 20.479983 20.497014 20.497771 2.418115 2.763096 2.018633 2.416069 2.030179 1.788425 1.719936 1.613434 1.625345 1.347971 1.393616 1.416999 1.298640 1.682471 1.749266 1.607705 1.441414 1.687994 2.132939 2.325344 2.312712 2.299751 2.436597 1.984930 2.416286 2.396904 2.050982 1.466997 1.127848 1.330766 1.459173 1.489600 1.298261 1.643639 1.333985 1.257260 1.118810 1.983080 1.118948 1.507458 1.309919 1.269202 1.550580 1.542496 1.971623 2.127403 2.173052 2.079085 1.752199 2.278695 1.928160 3.039054 3.084803 2.326508 2.809410 2.711585 2.154788 3.139634 3.041038 2.544688 2.831009 2.888472 2.809541 2.855065 3.013821 2.919815 2.983108 3.032125 2.815038 3.013247 2.512823 2.705280 2.631598 2.605514 2.812167 2.716353 2.812963 3.683654 5.090470 5.300491 16.521652 16.538804 16.548806 34.750639 57.396266 57.407584 57.391752 57.380891 80.074242 105.847626 105.846310 561.685775 8.190357657394D+02 PT514.500S Thu Feb 8 21:56:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C H H H H H H H H -0.016995 -0.287576 -0.251810 -0.342957 -0.382725 -0.587012 0.282179 -0.502175 0.250358 0.254972 0.283110 0.268299 0.321256 0.235085 0.244832 0.231160 0.00000 -9.96852 -9.95778 -9.94864 -9.17443 -7.00000 -6.98683 -6.98635 -1.00745 -0.92621 -0.86253 -0.77637 -0.69469 -0.64631 -0.58164 -0.54411 -0.49582 -0.45760 -0.42892 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-0.04613 -0.02708 0.07164 0.19050 0.26223 -0.59151 0.30628 0.07956 0.57757 0.24103 -1.25805 -0.22190 0.58071 -0.21304 0.13643 -0.49290 1.89656 0.13216 -1.08073 -0.25297 0.13623 -0.10534 0.08314 -0.12800 0.29690 0.46793 -0.00160 0.00552 -0.00400 -0.01009 0.00535 -0.05177 -0.17103 0.00781 -0.01561 0.05621 0.01394 -0.00187 0.00000 -0.00008 -0.00001 -0.00012 -0.00008 -0.00003 -0.00008 -0.00042 -0.00003 0.00001 0.00000 -0.00001 0.01042 -0.01541 -0.00615 0.00681 -0.04251 0.10673 0.06037 -0.03469 -0.02812 0.03963 0.05130 -0.03058 -0.09017 -0.13743 0.05260 0.17342 -0.01057 -0.02894 -0.13435 0.00746 0.00113 -0.00620 -0.02010 -0.00077 0.00035 0.00152 -0.00927 0.00885 0.01140 -0.00649 0.01448 -0.06283 -0.03285 -0.06722 -0.09589 0.07491 -0.03979 0.05957 -0.00889 0.05596 0.03683 -0.02974 -0.05413 -0.01211 -0.01265 0.08256 -0.09043 -0.00251 -0.04495 0.01285 0.00630 0.01119 -0.08763 0.00406 0.05491 0.02163 0.01864 0.01046 -0.00364 -0.13640 0.05983 -0.06878 -0.13852 0.20804 0.26527 0.07504 -0.11788 0.27100 -0.07038 0.18453 0.03818 0.47032 -1.04188 -0.00982 0.36504 0.47798 0.50286 0.24321 0.03591 0.16084 0.00157 -0.00042 0.00093 0.00175 0.00628 0.00732 0.02062 0.00059 0.00710 0.00724 -0.00069 0.00035 0.00000 -0.00050 -0.00031 0.00079 0.00056 0.00022 0.00045 0.00239 0.00009 -0.00005 -0.00009 0.00002 -0.00136 0.00361 -0.00772 0.00023 -0.00251 0.01146 0.01247 -0.00716 -0.01793 0.01716 0.02819 -0.02530 -0.04946 -0.09607 0.03013 0.12312 -0.00783 -0.02110 -0.13663 0.00420 0.00420 -0.00662 0.02573 0.01390 -0.00416 -0.00794 -0.12411 0.06729 0.09912 -0.36389 -0.18751 -0.69877 -0.29170 -0.74916 -1.19253 0.88037 -0.48142 0.96689 -0.05830 0.16124 -0.05197 -0.17296 -0.80790 0.10248 0.12057 0.73019 -1.14667 0.10315 -0.56494 0.37197 -0.79571 -0.15838 -0.56956 0.04370 -0.07950 -0.21602 -0.16145 -0.20837 -0.09326 0.02053 0.19789 -0.68584 0.37251 0.15268 -1.31622 0.03779 0.51451 -0.41428 0.28028 -0.12327 -0.04939 -0.80982 1.91851 0.14656 -0.82692 -0.78868 -0.72567 -0.41247 0.26707 0.21873 -0.00461 0.00876 0.00249 -0.00421 -0.03208 -0.03783 -0.10873 -0.00042 -0.04353 0.04319 0.01769 -0.00101 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22404 0.97387 1.01266 1.07993 0.93102 1.79947 1.78677 1.80118 0.22808 0.22901 0.22798 0.87571 0.71528 0.89742 0.93024 0.66175 0.95619 1.13238 0.85935 0.94956 0.88285 0.99378 1.14990 1.27802 0.20066 0.37953 0.47539 1.13252 0.85921 0.97300 0.85133 1.25568 1.04971 1.07868 0.43218 0.26479 0.39743 1.15908 0.83130 0.82078 0.68585 0.95505 0.99625 1.18219 0.10531 0.17870 0.44052 1.17428 0.81433 0.73241 0.60574 0.82496 0.88839 0.93566 0.04268 0.15191 0.16856 1.17449 0.81411 0.73812 0.75833 0.90502 0.74261 0.92979 0.17258 0.12369 0.18876 1.17454 0.81445 0.80212 0.12871 0.84179 0.83241 0.79163 0.05943 0.09536 0.15320 1.17437 0.81435 0.75144 0.66783 0.69670 0.97417 0.95658 0.07091 0.19349 0.19349 0.51061 0.24254 0.50264 0.23624 0.50860 0.21320 0.50934 0.22344 0.48543 0.18042 0.51087 0.24997 0.51026 0.24855 0.51339 0.25568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C H H H H H H H H -0.074439 -0.301411 -0.294528 -0.355033 -0.338926 -0.547493 0.306370 -0.493340 0.246855 0.261118 0.278195 0.267215 0.334146 0.239158 0.241187 0.230927 0.00000 6.79405762e-02 -1.56714930e-02 -4.76984311e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1727 -0.0398 -0.1212 0.2147 -50.9439 -58.8444 -53.4737 9.9597 0.1025 0.8438 3.4767 -4.4237 0.9470 9.9597 0.1025 0.8438 121.4895 -16.9042 10.6217 15.4201 -19.1107 8.5046 21.5584 -8.3196 -0.8408 4.1056 -1825.6838 -333.9023 -106.3718 174.0879 -29.5463 97.6942 4.6545 -27.0469 6.6151 -370.1466 -326.8491 -75.2418 4.9887 -7.9691 28.0792 0 -821.9712534 6.052E-9 4.218E-5 2.5848632,-3.2889008,0.7040376,7.4047971,0.0762125,0.6273585 C01 [X(C4H8Cl1N1O2)] 0.0679406 -0.0156715 -0.0476984 @ -0.000023635 0.000056073 -0.000017655 -0.000062161 -0.000051552 0.000042333 0.000038788 -0.000015050 0.000009129 0.000145295 0.000013236 -0.000042363 -0.000092198 0.000049003 0.000026915 0.000056855 -0.000103774 -0.000016450 0.000014705 0.000094757 -0.000009250 0.000038258 -0.000048075 -0.000020473 -0.000025621 -0.000001258 0.000008053 0.000028442 -0.000003602 0.000011309 -0.000003720 0.000017326 0.000003388 -0.000018678 0.000014290 0.000010575 -0.000054642 -0.000034908 0.000005344 -0.000012341 -0.000006619 0.000017540 -0.000004273 0.000016023 -0.000008495 -0.000025076 0.000004129 -0.000019899 129.50130000000001 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000251614 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.50130000000001 0 1 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22975.inp" -scrdir="/scratch/" chk=000251614-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 000251614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000052 0.035933 0.014190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.812483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 435.9017099292 104 236 104 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.50130000000001 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 5.149672 0.000000 5.323440 2.359997 0.000000 3.234484 2.270632 2.353659 0.000000 2.816956 3.664511 2.902803 1.461611 0.000000 1.899889 4.589129 3.966950 2.495339 1.529453 0.000000 4.519378 1.406945 1.259284 1.377921 2.481399 3.543879 0.000000 6.568893 1.477231 2.753378 3.623176 4.900516 5.847942 2.428748 0.000000 2.982713 4.285178 3.667161 2.120052 1.106606 2.167183 3.213100 5.556031 0.000000 3.800078 3.889503 2.411854 2.074890 1.106527 2.155233 2.514247 4.879304 1.789672 0.000000 2.433610 4.462870 3.842042 2.750493 2.199103 1.099320 3.500540 5.594493 3.101613 2.560586 0.000000 2.431673 5.597286 4.679678 3.450917 2.192296 1.100129 4.449320 6.811252 2.510368 2.522192 1.817291 0.000000 2.941135 2.371115 3.237354 1.021250 2.156344 2.856047 2.071481 3.844815 2.553344 3.004073 3.136789 3.870218 0.000000 7.134425 2.130620 2.779051 3.988209 5.139756 6.286167 2.742913 1.103352 5.667227 4.979255 6.157278 7.167849 4.333095 0.000000 6.780922 2.132084 2.696005 3.970689 5.102297 5.882123 2.702376 1.103134 5.912026 4.940787 5.448748 6.806624 4.329223 1.797407 0.000000 7.050244 2.053153 3.819992 4.323482 5.704712 6.576988 3.312900 1.099341 6.313186 5.821277 6.309857 7.595966 4.310110 1.814342 1.815238 0.000000 C4H8ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.50130000000001 AuxInfo=1/0/N:8,6,5,7,1,4,3,2/CRV:4.3,7.1/rA:16ClOO1NCCC3CHHHHHHHH/rB:;;;s4;s1s5;s2s3s4;s2;s5;s5;s6;s6;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 4.0308551 0.6669785 0.5971684 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= 2346 NPrTT= 11516 LenC2= 2184 LenP2D= 7599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.09D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -821.799683965656 -821.699011623314 0.100672342342 -821.905785034522 -0.206773411208 -821.924475760412 -0.018690725890 -821.963247683765 -0.038771923353 -821.970614083213 -0.007366399448 -821.971200674765 -0.000586591552 -821.971238003636 -0.000037328871 -821.971239091452 -0.000001087816 -821.971261135554 -0.000022044102 -821.971261103423 0.000000032132 -821.971261163798 -0.000000060375 -821.971261277602 -0.000000113804 -821.971261283363 -0.000000005761 -821.971261283428 -0.000000000065 -821.971261283440 -0.000000000013 -821.971261283445 -0.000000000005 -821.971261283 17 8.190355968412e+02 -2.812543112185e+03 7.356345441312e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888966. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15878484. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.80D-15 1.96D-09 XBig12= 8.43D+01 5.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.80D-15 1.96D-09 XBig12= 2.88D+01 2.20D+00. 48 vectors produced by pass 2 Test12= 4.80D-15 1.96D-09 XBig12= 8.94D-02 5.12D-02. 48 vectors produced by pass 3 Test12= 4.80D-15 1.96D-09 XBig12= 4.75D-05 9.80D-04. 27 vectors produced by pass 4 Test12= 4.80D-15 1.96D-09 XBig12= 3.82D-09 1.51D-05. 3 vectors produced by pass 5 Test12= 4.80D-15 1.96D-09 XBig12= 5.25D-13 9.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.855 -2.738 66.459 -4.697 3.185 44.870 118.125 -18.886 127.064 -12.855 13.271 67.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT272.800S Thu Feb 8 21:57:38 2018 -100.69577 -18.80134 -18.74665 -14.03475 -10.04637 -9.96852 -9.95778 -9.94864 -9.17445 -7.00002 -6.98685 -6.98636 -1.00746 -0.92622 -0.86253 -0.77637 -0.69469 -0.64632 -0.58164 -0.54411 -0.49583 -0.45760 -0.42893 -0.41655 -0.40655 -0.39377 -0.37724 -0.37260 -0.35439 -0.33743 -0.30863 -0.26657 -0.26138 -0.24949 -0.23044 -0.22583 -0.03901 -0.00786 0.03973 0.07956 0.09306 0.09520 0.10115 0.12402 0.14544 0.15793 0.17297 0.17524 0.17595 0.19671 0.22166 0.23346 0.24725 0.26038 0.27182 0.27701 0.30287 0.31097 0.33448 0.35090 0.37527 0.40150 0.42340 0.49617 0.53289 0.56848 0.59144 0.61484 0.65944 0.69437 0.69688 0.71517 0.74922 0.78874 0.80856 0.81494 0.84217 0.86434 0.88177 0.93312 0.96350 1.01449 1.04425 1.06024 1.08626 1.09557 1.12179 1.15553 1.28683 1.38979 1.64110 1.68191 5.89438 5.90353 5.91628 8.63248 22.33872 22.46493 22.50591 22.58440 31.46340 41.50438 41.52875 217.50307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C H H H H H H H H -0.074479 -0.301366 -0.294452 -0.355022 -0.339036 -0.547337 0.306212 -0.493366 0.246861 0.261145 0.278177 0.267207 0.334157 0.239174 0.241197 0.230928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O N C C C C -0.074479 -0.301366 -0.294452 -0.020865 0.168970 -0.001953 0.306212 0.217934 0.00000 -6.76762985e-02 6.83989926e-03 -5.01575566e-02 8.58547466e+01 -2.73753489e+00 6.64585531e+01 -4.69697448e+00 3.18520368e+00 4.48703262e+01 -7.1744 -0.0008 0.0008 0.0026 7.0976 12.6713 31.1401 69.4648 84.8234 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 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 30.9395 69.4422 84.7928 100.3836 155.1023 185.0354 264.9259 326.9700 424.2246 484.9732 593.6767 609.2659 641.9214 700.5369 817.8149 882.6437 984.6730 993.3412 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