Gaussian 09 GINC-KIMIK2033 CBGUSER 000069408 EM64L-G09RevD.01 3-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 143.5047 0 1 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26246.inp" -scrdir="/scratch/" chk=000069408.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 000069408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 5 7 6 9 9 6 10 11 12 13 8 14 15 16 17 18 1.7441 1.4225 1.4207 1.4225 1.3753 1.2276 1.5166 1.0968 1.0969 1.0967 1.0967 1.5139 1.0957 1.0957 1.0936 1.095 1.095 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 5 6 2 2 2 6 6 10 3 3 3 5 5 12 2 2 2 8 8 14 7 7 7 16 16 17 1 1 3 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 6 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 3 4 4 111.4879 116.4228 109.0465 110.1062 110.2527 109.9293 109.8345 107.66 109.0495 110.0393 110.0989 109.8333 109.8302 107.9788 109.0008 109.7845 109.7711 109.6438 109.6817 108.9475 110.9473 110.6183 110.6235 108.8203 108.8245 106.893 112.7761 124.3432 122.8807 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 7 7 7 5 5 5 9 9 9 4 6 6 2 2 2 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 7 7 7 6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 10 11 8 14 15 5 12 13 1 1 4 3 12 13 3 12 13 3 12 13 16 17 18 16 17 18 16 17 18 179.0354 -60.2752 58.3719 -179.9999 -59.8864 59.8485 179.9981 -59.47 59.4333 179.9782 179.9758 -0.0024 179.1264 58.4682 -60.144 58.3287 -62.3296 179.0582 -59.9541 179.3876 60.7754 -179.9954 -59.1249 59.1255 59.8044 -179.3252 -61.0747 -59.7886 61.0819 179.3323 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 86 108 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= 2926 NPrTT= 14411 LenC2= 2630 LenP2D= 9018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.00582 0.01386 0.01394 0.01417 0.02018 0.02030 0.04894 0.05465 0.05710 0.05740 0.05764 0.05774 0.05844 0.06028 0.10803 0.10938 0.11176 0.13368 0.13415 0.13612 0.15411 0.15921 0.16000 0.16186 0.21644 0.22048 0.22736 0.24257 0.25073 0.26494 0.27872 0.30784 0.31442 0.33877 0.34034 0.34046 0.34074 0.34136 0.34162 0.34239 0.34442 0.34919 0.39000 0.41634 0.42455 0.48038 0.93586 RFO step: Lambda=-1.95661893D-06. 1 2 3 0.00184714 0.00000208 0.00000000 0.00000135 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.50021 2.76445 2.78830 2.84717 2.58591 2.32720 2.88325 2.09958 2.09958 2.08429 2.08422 2.88550 2.10261 2.10258 2.08856 2.08513 2.08514 1.96241 2.00712 1.82656 1.94189 1.94182 1.92970 1.93007 1.89380 1.83679 1.90310 1.90297 1.95263 1.95336 1.91260 1.87397 1.91010 1.91028 1.94177 1.94169 1.88591 1.92541 1.92897 1.92886 1.89417 1.89416 1.89131 1.87558 2.15684 2.25076 3.13642 -1.06236 1.05161 -3.14106 -1.03133 1.03239 3.14099 -1.04482 1.04282 3.14045 3.14119 0.00074 3.13896 1.07463 -1.07964 1.04638 -1.01796 3.11096 -1.05152 -3.11586 1.01306 3.14039 -1.04793 1.04561 1.05076 -3.13756 -1.04403 -1.05299 1.04187 3.13541 -0.00009 -0.00022 -0.00041 0.00002 -0.00056 0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 0.00002 -0.00013 -0.00013 -0.00006 0.00001 0.00001 0.00007 0.00016 0.00030 -0.00008 -0.00007 -0.00006 -0.00009 0.00001 0.00011 -0.00007 -0.00005 0.00002 -0.00002 0.00000 0.00021 -0.00005 -0.00005 -0.00010 -0.00009 0.00008 0.00006 0.00003 0.00003 -0.00003 -0.00002 -0.00008 0.00025 -0.00023 -0.00002 0.00001 0.00006 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00006 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00004 0.00005 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00005 -0.00001 0.00059 -0.00015 -0.00010 0.00045 -0.00049 -0.00020 -0.00034 -0.00020 -0.00020 -0.00013 -0.00013 -0.00020 -0.00026 -0.00026 -0.00018 -0.00006 -0.00006 -0.00057 -0.00021 0.00007 -0.00017 -0.00015 0.00010 0.00004 0.00011 -0.00021 -0.00035 -0.00033 0.00026 0.00017 0.00040 -0.00016 -0.00006 -0.00007 -0.00006 -0.00005 0.00039 0.00008 0.00009 0.00008 0.00001 0.00001 -0.00027 0.00012 -0.00048 0.00036 0.00021 0.00028 0.00020 0.00000 -0.00020 0.00020 -0.00003 -0.00003 0.00005 -0.00021 -0.00013 0.00008 0.00021 0.00063 -0.00022 0.00033 0.00074 -0.00011 0.00010 0.00052 -0.00033 0.00001 0.00012 -0.00010 0.00022 0.00033 0.00011 -0.00021 -0.00009 -0.00032 -0.00092 -0.00061 -0.00115 -0.00044 -0.00092 0.00017 0.00009 -0.00004 -0.00003 -0.00007 -0.00005 0.00019 -0.00026 -0.00026 -0.00012 0.00008 0.00008 0.00056 0.00081 0.00164 0.00000 0.00001 -0.00035 -0.00055 -0.00070 0.00066 -0.00023 -0.00010 0.00022 -0.00009 -0.00043 0.00110 -0.00001 -0.00003 -0.00067 -0.00062 0.00023 0.00055 0.00009 0.00009 0.00005 0.00005 -0.00086 0.00108 -0.00068 -0.00039 0.00085 0.00141 0.00052 -0.00001 -0.00016 0.00010 -0.00003 0.00047 -0.00024 0.00353 0.00192 -0.00161 0.00041 0.00018 0.00064 -0.00036 -0.00060 -0.00013 0.00110 0.00087 0.00133 0.00018 0.00065 -0.00030 -0.00011 0.00036 -0.00059 0.00047 0.00094 -0.00001 -0.00033 -0.00077 -0.00125 0.00001 -0.00141 -0.00003 -0.00025 -0.00024 -0.00023 -0.00020 -0.00018 -0.00001 -0.00053 -0.00052 -0.00029 0.00003 0.00003 -0.00001 0.00060 0.00171 -0.00017 -0.00013 -0.00025 -0.00051 -0.00059 0.00045 -0.00059 -0.00043 0.00048 0.00008 -0.00003 0.00094 -0.00007 -0.00010 -0.00072 -0.00067 0.00062 0.00062 0.00018 0.00017 0.00005 0.00006 -0.00113 0.00119 -0.00116 -0.00003 0.00107 0.00169 0.00072 0.00000 -0.00036 0.00029 -0.00006 0.00044 -0.00019 0.00332 0.00179 -0.00153 0.00062 0.00081 0.00042 -0.00004 0.00015 -0.00024 0.00120 0.00139 0.00100 0.00019 0.00077 -0.00040 0.00011 0.00069 -0.00048 0.00026 0.00085 -0.00033 3.49989 2.76368 2.78705 2.84718 2.58450 2.32717 2.88300 2.09934 2.09936 2.08408 2.08404 2.88549 2.10208 2.10206 2.08827 2.08515 2.08516 1.96240 2.00772 1.82827 1.94172 1.94169 1.92944 1.92956 1.89320 1.83724 1.90251 1.90255 1.95310 1.95345 1.91258 1.87492 1.91003 1.91017 1.94105 1.94102 1.88653 1.92603 1.92916 1.92904 1.89422 1.89422 1.89018 1.87678 2.15568 2.25073 3.13749 -1.06067 1.05233 -3.14107 -1.03168 1.03269 3.14093 -1.04438 1.04263 -3.13942 -3.14021 -0.00079 3.13959 1.07544 -1.07922 1.04634 -1.01781 3.11072 -1.05032 -3.11447 1.01406 3.14058 -1.04715 1.04521 1.05087 -3.13687 -1.04451 -1.05273 1.04272 3.13508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000559 0.000114 0.005312 0.001847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.168532e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 5 7 6 9 9 6 10 11 12 13 8 14 15 16 17 18 1.8522 1.4629 1.4755 1.5067 1.3684 1.2315 1.5258 1.111 1.1111 1.103 1.1029 1.5269 1.1127 1.1126 1.1052 1.1034 1.1034 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 6 2 2 2 6 6 10 3 3 3 5 5 12 2 2 2 8 8 14 7 7 7 16 16 17 1 1 3 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 6 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 3 4 4 112.4378 114.9996 104.6543 111.262 111.2581 110.5634 110.5849 108.5066 105.2405 109.0393 109.0324 111.8772 111.9196 109.5841 107.3707 109.4406 109.4507 111.2554 111.2504 108.0547 110.3178 110.522 110.5158 108.5278 108.5273 108.3642 107.463 123.5781 128.9589 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 D24 D25 D26 D27 D28 D29 7 7 7 5 5 5 9 9 9 4 6 6 2 2 2 10 10 10 11 11 11 2 2 2 14 14 14 15 15 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 7 7 7 6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 10 11 8 14 15 5 12 13 1 1 4 3 12 13 3 12 13 3 12 13 16 17 18 16 17 18 16 17 179.7039 -60.8685 60.2527 -179.9696 -59.0906 59.1517 179.9656 -59.864 59.7489 -180.0655 -180.0233 0.0422 179.8494 61.5716 -61.8589 59.953 -58.3247 178.2448 -60.2478 -178.5255 58.044 179.9313 -60.0418 59.9091 60.204 -179.769 -59.8182 -60.332 59.695 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.5047 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.239212 0.000000 2.605899 3.634502 0.000000 2.639072 4.990107 2.287320 0.000000 4.975716 1.422467 2.394108 4.179133 0.000000 3.937909 2.394056 1.422474 2.685802 1.516601 0.000000 7.323017 1.420749 4.742928 6.341744 2.350005 3.679074 0.000000 8.614026 2.389770 6.008487 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97490 1.00980 1.10293 0.89589 1.79011 1.79636 1.80123 0.22766 0.22715 0.22737 0.76934 0.84894 0.90430 0.68058 0.79149 0.93909 1.13228 0.85947 0.93860 0.89746 0.95076 1.13799 1.36478 0.12693 0.37562 0.46981 1.13230 0.85940 0.94925 0.85608 0.97115 1.21333 1.27077 0.10894 0.37852 0.45037 1.13255 0.85913 0.98260 0.84309 1.29487 1.05507 1.02614 0.40253 0.19319 0.36780 1.17431 0.81417 0.74649 0.58485 0.78129 0.86936 0.97924 0.01116 0.10803 0.19720 1.17431 0.81416 0.75126 0.59915 0.74877 0.87748 1.00258 0.00965 0.09386 0.22103 1.17434 0.81424 0.74984 0.56369 0.77638 0.87422 0.96746 0.00530 0.10707 0.17910 1.17419 0.81433 0.72782 0.67028 0.88989 0.90676 0.93906 0.15245 0.17589 0.23642 1.17453 0.81423 0.81529 0.28214 0.83590 0.86346 0.78881 0.09415 0.09295 0.17764 0.51984 0.27619 0.51993 0.27740 0.51368 0.23968 0.51383 0.23993 0.52251 0.28596 0.52254 0.28617 0.51244 0.27910 0.51223 0.25720 0.51224 0.25722 -2.9515 -2.0116 -0.0408 3.5721 -61.5038 -64.7091 -58.6106 0.0319 0.0974 -0.0032 0.1040 -3.1012 2.9972 0.0319 0.0974 -0.0032 -92.8271 15.5844 -0.1009 -26.9903 -15.5810 -0.1840 -14.2692 7.6295 0.0140 0.0583 -3224.5366 -272.5037 -80.9749 41.4666 0.1414 55.3341 -0.1002 -0.7097 0.1574 -618.5022 -560.2835 -53.7316 0.0654 -0.0977 25.3498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.5047 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.284190 0.000000 2.612375 3.672021 0.000000 2.733222 5.107308 2.346973 0.000000 4.977920 1.462883 2.409667 4.285726 0.000000 4.046018 2.365856 1.506657 2.809223 1.525751 0.000000 7.416955 1.475505 4.848561 6.521208 2.442304 3.725999 0.000000 8.690837 2.419494 6.081955 7.444209 3.753891 4.773462 1.526940 0.000000 1.852232 4.782143 1.368403 1.231500 3.679251 2.425932 6.076959 7.196905 0.000000 5.009208 2.133835 2.650765 4.687049 1.111048 2.180181 2.730753 4.116651 3.945787 0.000000 5.012836 2.133790 2.653631 4.688007 1.111051 2.180456 2.725850 4.113354 3.947783 1.803472 0.000000 4.400359 2.644404 2.137926 2.785952 2.190558 1.102957 4.037108 4.893162 2.702525 2.535034 3.110398 0.000000 4.400111 2.647423 2.137811 2.784790 2.191057 1.102921 4.036441 4.894061 2.701572 3.110485 2.534235 1.802346 0.000000 7.481980 2.123192 5.007249 6.828378 2.692901 4.061840 1.112653 2.191203 6.280415 3.087439 2.499598 4.622511 4.254788 0.000000 7.483576 2.123308 5.009297 6.833594 2.693533 4.065656 1.112637 2.191128 6.283980 2.505800 3.080661 4.262085 4.625218 1.800921 0.000000 9.573850 3.391846 6.985634 8.480851 4.596585 5.756421 2.173710 1.105219 8.162637 4.833343 4.828046 5.915833 5.914915 2.536987 2.537725 0.000000 8.830925 2.672108 6.239420 7.403885 4.046376 4.870809 2.174933 1.103403 7.263995 4.293739 4.652734 4.738052 5.069330 3.107306 2.535814 1.792774 0.000000 8.828579 2.670923 6.236756 7.397621 4.045169 4.866389 2.174858 1.103408 7.259701 4.654476 4.292032 5.061312 4.734505 2.536590 3.107193 1.792772 1.789460 0.000000 5.2000528 0.3753925 0.3533113 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= 112 112 112 112 112 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 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= 2926 NPrTT= 14411 LenC2= 2620 LenP2D= 8931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.72D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 112 112 112 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -880.777490520101 -880.420346495199 0.357144024902 -880.839939557305 -0.419593062106 -881.016708074117 -0.176768516812 -881.022313024395 -0.005604950278 -881.031175526638 -0.008862502243 -881.031470197585 -0.000294670946 -881.031572533457 -0.000102335872 -881.031575005000 -0.000002471543 -881.031576213802 -0.000001208803 -881.031758103569 -0.000181889767 -881.031758218155 -0.000000114586 -881.031758111433 0.000000106722 -881.031758240906 -0.000000129473 -881.031758246298 -0.000000005391 -881.031758246367 -0.000000000069 -881.031758246391 -0.000000000024 -881.031758246391 0.000000000001 -881.031758246 18 8.784707796881e+02 -3.100868334187e+03 8.306390240927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24035318. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16122276e+00 -7.91407340e-01 -1.60540472e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020419533 -0.023763716 0.000123158 0.010098193 0.030289141 0.000274089 0.028215952 -0.037790443 0.000079045 0.008155895 0.018831165 -0.000064072 0.013760838 -0.013346660 0.000093453 -0.027083620 0.027137945 0.000055248 -0.019626767 -0.003616940 -0.000101541 -0.000034813 0.006460443 0.000201271 -0.030847941 0.018507123 -0.000106438 0.001978989 -0.007459455 0.008132400 0.001608420 -0.007273676 -0.008288696 0.000120226 0.004773786 0.003921878 0.000290418 0.004778446 -0.003913447 -0.000139142 -0.009150992 -0.008228456 -0.000262434 -0.009512182 0.007822401 -0.005701359 -0.003783062 -0.000109648 -0.000506496 0.002336410 0.005783566 -0.000445893 0.002582667 -0.005674210 0.037790443 0.012890451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.043411227652 -881.043446978065 -0.000035750414 -881.043444377524 0.000002600541 -881.043448878683 -0.000004501159 -881.043449110500 -0.000000231817 -881.043449176353 -0.000000065853 -881.043449182155 -0.000000005802 -881.043449182340 -0.000000000185 -881.043449182372 -0.000000000032 -881.043449182375 -0.000000000003 -881.043449182 10 8.778626239718e+02 -3.081071802635e+03 8.212544696185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24034250. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -100.718195 -18.848924 -18.807727 -18.777642 -10.089997 -9.981123 -9.964833 -9.956001 -9.895288 -9.196887 -7.022773 -7.009589 -7.008034 -1.055546 -0.982738 -0.946731 -0.785280 -0.728629 -0.681680 -0.594907 -0.559077 -0.538486 -0.472776 -0.470497 -0.447256 -0.437017 -0.434610 -0.410110 -0.400972 -0.361014 -0.351228 -0.344232 -0.333120 -0.319886 -0.295274 -0.294198 -0.285990 -0.284089 -0.266804 -0.220496 -0.070683 -0.054581 0.017299 0.075485 0.076910 0.089125 0.097737 0.119060 0.138046 0.141694 0.154569 0.162059 0.173589 0.177432 0.178130 0.195177 0.209266 0.222409 0.230506 0.253551 0.254288 0.270524 0.286356 0.297196 0.315102 0.315486 0.340171 0.346631 0.386565 0.400215 0.444018 0.446019 0.466073 0.543998 0.593426 0.617933 0.634324 0.687407 0.700422 0.708124 0.775465 0.799071 0.814415 0.827814 0.845378 0.847060 0.893455 0.906819 0.937704 0.946487 0.994446 1.021286 1.064679 1.079217 1.090071 1.119761 1.122659 1.171821 1.205942 1.296094 1.578351 1.645560 1.728366 5.860380 5.873783 5.887196 8.721406 22.295112 22.454875 22.502151 22.565745 22.619419 41.447166 41.459951 41.509682 217.611030 137.016896 29.115849 29.116776 29.118313 15.958642 15.958080 15.958444 15.960292 15.956619 21.398344 20.479095 20.497116 20.498817 2.532898 2.828271 2.478366 2.781768 1.748194 1.679172 1.887082 1.418545 1.895337 1.160675 2.114037 1.820101 2.116015 1.251201 1.230966 1.632155 1.303566 1.632938 1.594551 1.769194 1.129649 2.393987 2.267568 2.390046 2.083621 2.604743 2.153384 2.491583 3.023945 2.305359 1.242552 1.509648 1.222656 2.123072 1.279953 1.281340 1.338775 1.713743 1.270418 2.000507 1.626174 1.026240 1.358735 1.743375 1.498775 0.993195 0.927979 1.643016 1.408787 1.331356 1.947331 1.589645 1.369340 1.927824 2.085040 1.236944 2.734181 2.733508 2.934313 1.950694 3.169572 2.546107 3.134646 2.951516 2.455915 2.974372 3.011522 2.820184 2.729913 2.684179 2.799437 2.942968 2.775446 2.965419 2.816991 3.135361 3.062748 2.452327 2.732237 2.560751 2.642271 2.668877 2.584877 3.287579 2.742701 2.899815 2.927825 5.056918 5.154797 5.046390 16.517244 16.515445 16.575664 34.815331 57.398136 57.402939 57.406519 57.382806 57.381874 105.848205 105.848940 105.847588 561.828916 8.778626239718D+02 PT301.200S Sat Jun 3 12:34:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C H H H H H H H H H 0.045040 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22397 0.97498 1.01046 1.09860 0.90916 1.79120 1.79422 1.80123 0.22822 0.22795 0.22785 0.77524 0.81423 0.89891 0.74858 0.79764 0.96482 1.13241 0.85938 0.94479 0.91810 0.93201 1.11186 1.36196 0.15797 0.38384 0.47945 1.13245 0.85923 0.96009 0.87495 0.96141 1.18247 1.26322 0.13403 0.38026 0.45278 1.13259 0.85908 0.98675 0.84368 1.27013 1.05284 1.04000 0.39569 0.19646 0.37185 1.17439 0.81419 0.74629 0.60761 0.75751 0.86567 0.97130 0.01415 0.09973 0.20521 1.17446 0.81409 0.75567 0.63147 0.70717 0.86739 0.99743 0.02614 0.09300 0.22212 1.17445 0.81425 0.74870 0.59021 0.75074 0.86576 0.95531 0.01485 0.11010 0.18227 1.17422 0.81436 0.72694 0.68000 0.88429 0.89771 0.93576 0.15371 0.16968 0.23649 1.17465 0.81421 0.81228 0.30394 0.81946 0.85032 0.76337 0.09317 0.08852 0.17532 0.51245 0.27893 0.51247 0.27924 0.51008 0.23462 0.51012 0.23467 0.51493 0.29134 0.51493 0.29133 0.50768 0.28554 0.50854 0.26086 0.50853 0.26088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C H H H H H H H H H -0.031136 -0.281750 -0.200886 -0.149077 -0.256041 -0.288938 -0.206637 -0.673166 0.104765 0.208619 0.208292 0.255302 0.255216 0.193730 0.193737 0.206778 0.230596 0.230596 0.00000 -1.61141103e+00 -6.20257941e-01 -8.09146512e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0958 -1.5765 -0.0206 4.3888 -65.1399 -64.2583 -58.7499 1.4755 0.0495 -0.0387 -2.4238 -1.5423 3.9661 1.4755 0.0495 -0.0387 -121.3566 17.4803 0.5961 -29.7533 -11.0271 0.0420 -16.0896 8.5247 0.1636 -0.0846 -3361.7578 -296.9425 -81.8525 64.5928 1.5021 63.7597 -1.0267 1.2299 -0.7216 -638.4067 -574.9338 -57.2794 -0.4137 0.3376 28.7027 0 -881.0434492 5.589E-9 2.064E-4 -1.8020513,-1.1466586,2.9487099,1.0970017,0.0367813,-0.0287932 C01 [X(C5H9Cl1O3)] -1.611411 -0.6202579 -0.0080915 @ 0.000028002 0.000164010 -0.000027777 -0.000202751 -0.000588851 -0.000028789 0.000486153 0.000516500 -0.000032054 0.000092345 0.000017986 -0.000051898 -0.000230367 0.000434314 0.000013073 -0.000052354 -0.000214471 0.000011883 0.000461331 0.000167616 0.000019510 -0.000152563 -0.000310649 -0.000007309 -0.000517675 -0.000600291 0.000118623 0.000008498 -0.000001247 -0.000061201 0.000034602 0.000007723 0.000051782 0.000050467 -0.000019366 -0.000046780 0.000016128 -0.000020453 0.000036228 -0.000031517 0.000122804 0.000068501 -0.000028059 0.000121097 -0.000065638 0.000032553 0.000064032 0.000002822 0.000003115 0.000071602 -0.000036386 0.000002092 0.000067643 0.000035410 143.5047 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000069408 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.5047 0 1 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24404.inp" -scrdir="/scratch/" chk=000069408-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 000069408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 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 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| 0.000589 0.000205 0.007687 0.003732 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.675645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.9112713712 116 264 116 40 40 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 0 143.5047 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.284191 0.000000 2.612375 3.672021 0.000000 2.733221 5.107308 2.346972 0.000000 4.977920 1.462883 2.409668 4.285726 0.000000 4.046018 2.365856 1.506657 2.809223 1.525751 0.000000 7.416955 1.475505 4.848561 6.521208 2.442304 3.725999 0.000000 8.690837 2.419493 6.081954 7.444208 3.753890 4.773462 1.526940 0.000000 1.852232 4.782144 1.368403 1.231499 3.679251 2.425932 6.076959 7.196905 0.000000 5.009208 2.133835 2.650765 4.687049 1.111048 2.180181 2.730753 4.116652 3.945787 0.000000 5.012836 2.133790 2.653632 4.688007 1.111051 2.180456 2.725850 4.113354 3.947783 1.803471 0.000000 4.400360 2.644404 2.137926 2.785953 2.190559 1.102958 4.037108 4.893162 2.702526 2.535035 3.110398 0.000000 4.400111 2.647424 2.137811 2.784790 2.191058 1.102921 4.036441 4.894060 2.701572 3.110485 2.534236 1.802347 0.000000 7.481980 2.123191 5.007249 6.828378 2.692901 4.061841 1.112653 2.191203 6.280416 3.087439 2.499598 4.622511 4.254788 0.000000 7.483576 2.123308 5.009297 6.833594 2.693533 4.065656 1.112637 2.191129 6.283980 2.505800 3.080661 4.262085 4.625219 1.800921 0.000000 9.573850 3.391846 6.985635 8.480851 4.596586 5.756422 2.173711 1.105220 8.162637 4.833343 4.828046 5.915833 5.914915 2.536987 2.537726 0.000000 8.830924 2.672107 6.239419 7.403884 4.046375 4.870809 2.174933 1.103403 7.263995 4.293739 4.652734 4.738051 5.069330 3.107305 2.535814 1.792774 0.000000 8.828579 2.670923 6.236756 7.397621 4.045169 4.866389 2.174858 1.103407 7.259701 4.654476 4.292032 5.061311 4.734505 2.536591 3.107193 1.792772 1.789460 0.000000 C5H9ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.5047 AuxInfo=1/0/N:8,7,5,6,9,1,4,2,3/CRV:5.3,7.1/rA:18ClOOO1CCCCC3HHHHHHHHH/rB:;;;s2;s3s5;s2;s7;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 5.2000534 0.3753925 0.3533113 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= 2926 NPrTT= 14411 LenC2= 2620 LenP2D= 8931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.72D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 112 112 112 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -880.809982415240 -880.445982462951 0.363999952290 -880.853581289186 -0.407598826235 -881.027561963788 -0.173980674602 -881.032627432301 -0.005065468513 -881.042907477218 -0.010280044917 -881.043216885568 -0.000309408351 -881.043369288795 -0.000152403227 -881.043374675773 -0.000005386979 -881.043377203667 -0.000002527893 -881.043451419505 -0.000074215839 -881.043451456175 -0.000000036670 -881.043451359788 0.000000096387 -881.043451563318 -0.000000203531 -881.043451572576 -0.000000009258 -881.043451572624 -0.000000000048 -881.043451572625 -0.000000000001 -881.043451573 17 8.778626845865e+02 -3.081072022622e+03 8.212546150916e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24034674. IVT= 60770 IEndB= 60770 NGot= 4160749568 MDV= 4137660508 LenX= 4137660508 LenY= 4137646611 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= 6786 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24022013. 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= 6786 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= 5.33D-15 1.75D-09 XBig12= 1.05D+02 5.41D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.33D-15 1.75D-09 XBig12= 1.01D+02 4.03D+00. 54 vectors produced by pass 2 Test12= 5.33D-15 1.75D-09 XBig12= 6.70D-01 1.61D-01. 54 vectors produced by pass 3 Test12= 5.33D-15 1.75D-09 XBig12= 8.73D-04 5.51D-03. 31 vectors produced by pass 4 Test12= 5.33D-15 1.75D-09 XBig12= 9.75D-08 3.50D-05. 5 vectors produced by pass 5 Test12= 5.33D-15 1.75D-09 XBig12= 5.44D-12 3.86D-07. 2 vectors produced by pass 6 Test12= 5.33D-15 1.75D-09 XBig12= 1.13D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.413 7.758 70.086 0.016 0.008 49.365 145.432 17.373 140.864 0.030 0.017 75.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT245.300S Sat Jun 3 12:35:17 2017 -100.71819 -18.84892 -18.80772 -18.77764 -10.08999 -9.98112 -9.96483 -9.95600 -9.89529 -9.19688 -7.02277 -7.00958 -7.00803 -1.05554 -0.98274 -0.94673 -0.78528 -0.72863 -0.68168 -0.59491 -0.55908 -0.53849 -0.47278 -0.47050 -0.44726 -0.43702 -0.43461 -0.41011 -0.40097 -0.36101 -0.35123 -0.34423 -0.33312 -0.31989 -0.29527 -0.29420 -0.28599 -0.28409 -0.26680 -0.22050 -0.07068 -0.05458 0.01730 0.07548 0.07691 0.08913 0.09774 0.11906 0.13805 0.14170 0.15456 0.16206 0.17359 0.17743 0.17813 0.19518 0.20927 0.22240 0.23049 0.25355 0.25428 0.27052 0.28634 0.29720 0.31511 0.31549 0.34018 0.34663 0.38656 0.40021 0.44402 0.44602 0.46607 0.54400 0.59343 0.61794 0.63433 0.68741 0.70042 0.70812 0.77546 0.79907 0.81442 0.82783 0.84538 0.84706 0.89345 0.90682 0.93771 0.94649 0.99444 1.02128 1.06468 1.07921 1.09007 1.11976 1.12265 1.17183 1.20594 1.29610 1.57835 1.64556 1.72837 5.86034 5.87374 5.88720 8.72141 22.29512 22.45488 22.50215 22.56575 22.61942 41.44717 41.45995 41.50968 217.61104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C H H H H H H H H H -0.031151 -0.281743 -0.200886 -0.149068 -0.256075 -0.288939 -0.206594 -0.673185 0.104774 0.208625 0.208297 0.255303 0.255218 0.193719 0.193727 0.206782 0.230598 0.230598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O O C C C C C -0.031151 -0.281743 -0.200886 -0.149068 0.160848 0.221581 0.180853 -0.005208 0.104774 0.00000 1.57915971e+00 -6.98330959e-01 4.08511937e-03 1.09412837e+02 7.75825946e+00 7.00862648e+01 1.64772353e-02 8.16126552e-03 4.93653536e+01 -4.0906 -0.0026 -0.0015 -0.0011 6.9782 14.6183 31.7680 50.4611 69.0294 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 31.6462 49.0841 69.0293 78.5184 115.2035 163.9483 171.3213 231.6520 233.7185 328.7988 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