Gaussian 09 GINC-KIMIK6010 EGARCIA opt freq EM64L-G09RevD.01 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 13 13 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=noraman b3lyp 6-31+G(d,p) scrf=(solvent=benzene,pcm) nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 67.005861 0 1 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:0,0,-.4155;.8393,-1.4966,.1912;1.5476,-1.227,.9465;.1161,-2.1686,.604;1.3476,-1.9742,-.6202;-1.7158,.0215,.1912;-1.9799,-.9518,.5487;-1.8035,.7301,.9881;-2.3727,.2988,-.6066;.8765,1.4752,.1912;1.7752,1.1764,.6892;1.1206,2.1099,-.6349;.249,2.0065,.8759; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1946.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=pme3 #p opt freq=noraman b3lyp 6-31+G(d,p) scrf=(solvent=benzene,pcm) nosym 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=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,71=1,72=12,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2205,71=1,72=12,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 1 1 1 12 1 1 1 12 1 1 1 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 6 6 6 10 10 10 2 6 10 3 4 5 7 8 9 11 12 13 1.82 1.82 1.82 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 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 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 6 6 6 10 10 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 4 5 3 4 5 7 8 9 7 8 9 11 12 13 11 12 13 -108.0 12.0 132.0 12.0 132.0 -108.0 -15.4699 104.5301 -135.4699 -135.4699 -15.4699 104.5301 6.506 126.506 -113.494 126.506 -113.494 6.506 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 61 100 0.10000e-02 0.10000e-05 F 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 125 RedAO= T EigKep= 2.41D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Berny optimization. local minimum Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00298 0.00846 0.05684 0.06850 0.07266 0.07281 0.07535 0.07583 0.07667 0.10722 0.12526 0.14752 0.15765 0.15875 0.15999 0.16001 0.16014 0.16071 0.16727 0.17672 0.23475 0.24723 0.25136 0.36858 0.37221 0.37229 0.37230 0.37231 0.37237 0.37242 0.37308 0.39508 -1.24749691e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.52392 3.52417 3.52421 2.07322 2.06868 2.06861 2.06854 2.07305 2.06863 2.06859 2.06867 2.07312 1.73056 1.73156 1.72879 1.95294 1.91345 1.91335 1.89968 1.89978 1.88326 1.91500 1.95014 1.91383 1.90012 1.88395 1.89952 1.91438 1.91369 1.95119 1.88356 1.90032 1.89937 -0.88175 1.22766 -2.99121 0.87774 2.98715 -1.23172 -1.22864 0.88054 2.98818 -2.99045 -0.88126 1.22637 1.22123 -2.99653 -0.88848 2.98220 -1.23555 0.87249 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00010 -0.00012 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00011 0.00003 0.00005 -0.00005 0.00000 0.00002 -0.00006 0.00003 0.00006 -0.00001 -0.00007 0.00002 -0.00005 0.00008 0.00004 -0.00004 -0.00001 0.00001 0.00004 -0.00006 0.00005 0.00007 -0.00004 0.00004 0.00010 0.00000 0.00008 0.00024 0.00013 0.00014 0.00022 0.00011 0.00012 -0.00016 -0.00013 -0.00007 -0.00025 -0.00023 -0.00016 0.00002 0.00001 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00005 -0.00002 0.00005 -0.00005 0.00013 -0.00006 -0.00004 -0.00003 -0.00011 0.00004 0.00019 -0.00007 -0.00003 -0.00001 0.00002 0.00004 0.00009 -0.00006 -0.00007 -0.00001 0.00024 0.00016 0.00018 0.00022 0.00014 0.00015 0.00052 0.00038 0.00052 0.00057 0.00043 0.00057 -0.00041 -0.00045 -0.00039 -0.00040 -0.00044 -0.00038 -0.00005 -0.00009 -0.00018 0.00005 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00004 -0.00008 -0.00002 0.00004 0.00000 -0.00005 0.00014 -0.00012 -0.00001 0.00004 -0.00012 -0.00003 0.00021 -0.00012 0.00004 0.00002 -0.00002 0.00003 0.00010 -0.00002 -0.00013 0.00004 0.00031 0.00012 0.00022 0.00032 0.00014 0.00024 0.00076 0.00050 0.00065 0.00079 0.00054 0.00069 -0.00057 -0.00059 -0.00046 -0.00065 -0.00067 -0.00054 3.52386 3.52408 3.52403 2.07326 2.06869 2.06860 2.06855 2.07309 2.06861 2.06863 2.06865 2.07316 1.73048 1.73153 1.72883 1.95294 1.91340 1.91349 1.89956 1.89977 1.88330 1.91488 1.95011 1.91404 1.90000 1.88399 1.89954 1.91436 1.91372 1.95129 1.88354 1.90019 1.89941 -0.88144 1.22778 -2.99100 0.87807 2.98729 -1.23148 -1.22789 0.88105 2.98883 -2.98966 -0.88073 1.22706 1.22065 -2.99712 -0.88894 2.98155 -1.23622 0.87196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.001108 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.462333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 6 6 6 10 10 10 2 6 10 3 4 5 7 8 9 11 12 13 1.8648 1.8649 1.8649 1.0971 1.0947 1.0947 1.0946 1.097 1.0947 1.0946 1.0947 1.097 -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 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 99.154 99.2108 99.0525 111.8952 109.6324 109.6267 108.8436 108.8491 107.9031 109.7216 111.7346 109.6545 108.8688 107.9423 108.8343 109.6858 109.6463 111.7952 107.92 108.8803 108.8261 -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 6 6 6 10 10 10 2 2 2 10 10 10 2 2 2 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 3 4 5 3 4 5 7 8 9 7 8 9 11 12 13 11 12 -50.5206 70.3397 -171.384 50.2911 171.1514 -70.5723 -70.396 50.4514 171.2099 -171.3401 -50.4927 70.2658 69.9711 -171.6884 -50.9062 170.8675 -70.7919 -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 Grimme-D3 -0.0049232460 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:0,0,-.4155;.8393,-1.4966,.1912;1.5476,-1.227,.9465;.1161,-2.1686,.604;1.3476,-1.9742,-.6202;-1.7158,.0215,.1912;-1.9799,-.9518,.5487;-1.8035,.7301,.9881;-2.3727,.2988,-.6066;.8765,1.4752,.1912;1.7751,1.1764,.6892;1.1206,2.1099,-.6349;.249,2.0065,.8759; 0.000000 1.820000 0.000000 2.399076 1.070000 0.000000 2.399076 1.070000 1.747303 0.000000 2.399076 1.070000 1.747303 1.747303 0.000000 1.820000 2.972047 3.574747 2.884891 3.745070 0.000000 2.399076 2.893504 3.560490 2.424196 3.672034 1.070000 0.000000 2.399076 3.546488 3.880922 3.497805 4.453017 1.070000 1.747303 0.000000 2.399076 3.765238 4.484300 3.707790 4.359767 1.070000 1.747303 1.747303 0.000000 1.820000 2.972048 2.884892 3.745070 3.574748 2.972047 3.765238 2.893504 3.546488 0.000000 2.399076 2.875629 2.427848 3.734817 3.438654 3.710604 4.318514 3.618708 4.433302 1.070000 0.000000 2.399076 3.710605 3.717238 4.566093 4.090446 3.617892 4.515337 3.617790 3.935015 1.070000 1.747303 0.000000 2.399076 3.617893 3.485224 4.186014 4.392214 2.875628 3.718384 2.419545 3.462232 1.070000 1.747303 1.747303 0.000000 5.8650945 5.8650907 3.3844308 -4.69693 -4.69689 -4.69098 -0.76720 -0.70341 -0.70290 -0.52827 -0.43895 -0.43760 -0.43569 -0.40973 -0.40765 -0.39384 -0.34066 -0.33959 -0.18614 -0.00253 0.01803 0.01854 0.04075 0.06040 0.06280 0.06454 0.06824 0.06924 0.07930 0.09285 0.09591 0.10895 0.11940 0.12361 0.12600 0.14462 0.14623 0.14838 0.22044 0.22697 0.23428 0.24361 0.26465 0.26619 0.34962 0.36132 0.36635 0.45454 0.45803 0.46016 0.49612 0.53032 0.53222 0.65934 0.66425 0.67412 0.71596 0.73265 0.74091 0.74395 0.82383 0.83601 0.85230 0.95603 0.96414 0.97105 0.97486 0.97726 0.98065 0.98908 0.99301 1.10633 1.17728 1.18124 1.26410 1.26815 1.40696 1.43169 1.47247 1.47706 1.52976 1.54073 1.65587 2.03964 2.04079 2.04174 2.07592 2.10501 2.10709 2.12672 2.15607 2.15631 2.16351 2.20472 2.20670 2.35648 2.36713 2.37297 2.38557 2.40172 2.40509 2.65950 2.66004 2.66446 2.85937 2.86434 2.87152 2.87551 2.88164 2.88701 3.26592 3.31399 3.31627 3.45484 3.45977 3.46386 3.47825 3.47904 3.48357 3.57519 4.45838 4.46020 4.46429 0.0078 0.0081 2.0238 2.0238 -33.4077 -33.3693 -38.9276 0.1207 -0.0208 -0.1548 1.8272 1.8655 -3.6927 0.1207 -0.0208 -0.1548 1.2063 -0.5470 9.5420 -1.4283 -0.2679 -0.7625 0.2227 0.6909 -0.6964 0.4862 -283.6276 -283.0416 -109.7671 0.0476 5.6261 1.8718 -1.4929 -0.1179 0.0309 -93.9758 -60.9836 -61.1630 -0.5686 -5.8719 -1.0067 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:.0091,-.1464,-.7008;.7629,-1.4413,.4093;.6963,-1.1616,1.4681;.2482,-2.3963,.2629;1.8161,-1.583,.1465;-1.6365,.0551,.1533;-2.2459,-.8407,-.003;-1.5172,.2193,1.2314;-2.1727,.907,-.2768;.8748,1.3629,-.0296;1.9349,1.3309,-.3006;.4406,2.2642,-.4739;.7893,1.4298,1.062; 0.000000 1.864777 0.000000 2.491356 1.097099 0.000000 2.459163 1.094696 1.782637 0.000000 2.459063 1.094663 1.782671 1.770140 0.000000 1.864910 2.839329 2.941213 3.093986 3.821442 0.000000 2.460448 3.095787 3.305113 2.951419 4.131983 1.094622 0.000000 2.489274 2.938083 2.619636 3.300851 3.941553 1.097008 1.782783 0.000000 2.459569 3.821394 3.943937 4.130757 4.721167 1.094671 1.770527 1.782439 0.000000 1.864931 2.840543 2.940734 3.822212 3.097603 2.837303 3.820359 2.935883 3.091246 0.000000 2.459999 3.092393 3.297726 4.129717 2.950417 3.819493 4.720550 3.936938 4.129431 1.094650 0.000000 2.459490 3.822973 3.946255 4.722297 4.132561 3.096457 4.132742 3.304922 2.951263 1.094692 1.770316 0.000000 2.490129 2.944466 2.624633 3.945887 3.311970 2.932556 3.937214 2.610301 3.292220 1.097048 1.782964 1.782396 0.000000 5.7020633 5.6904688 3.6613090 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= 125 125 125 125 125 MxSgAt= 13 MxSgA2= 13. 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. NBasis= 125 RedAO= T EigKep= 2.22D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 125 125 125 125 125 MxSgAt= 13 MxSgA2= 13. 1 3.05413422e-03 3.17264472e-03 7.96214417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 15 6 1 1 1 6 1 1 1 6 1 1 1 -0.001128662 -0.003454326 -0.064757190 -0.002940725 0.010120634 0.011026357 0.013303094 -0.001468060 0.014825930 -0.009237719 -0.013056760 0.007212770 0.007013929 -0.006777108 -0.010546952 0.010627567 0.003023560 0.010680439 -0.006846353 -0.014733469 0.005909608 -0.007577468 0.010424908 0.015718990 -0.009326580 0.003735178 -0.010365601 -0.006272796 -0.007826196 0.008498856 0.015646104 -0.001571355 0.008982140 0.003708268 0.009204867 -0.010420080 -0.006968659 0.012378127 0.013234732 0.064757190 0.013954010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.124380760552 -461.124383790406 -0.000003029854 -461.124383812603 -0.000000022198 -461.124383831364 -0.000000018761 -461.124383831871 -0.000000000507 -461.124383831917 -0.000000000046 -461.124383831922 -0.000000000005 -461.124383832 7 4.585525468799e+02 -1.439518808987e+03 3.437731477937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=35451673. IVT= 68701 IEndB= 68701 NGot= 5502926848 MDV= 5471846398 LenX= 5471846398 LenY= 5471830332 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1310S 2022-08-30T11:26:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C H H H C H H H C H H H 0.477510 -0.687401 0.166155 0.169138 0.190407 -0.682563 0.170015 0.164880 0.190270 -0.688025 0.170636 0.191549 0.167427 0.00000 -4.70977 -4.70977 -4.70473 -0.75833 -0.68849 -0.68837 -0.52979 -0.43583 -0.42396 -0.42390 -0.39805 -0.39781 -0.38603 -0.32583 -0.32570 -0.22872 -0.00068 0.01317 0.01319 0.03402 0.06102 0.06200 0.06205 0.06537 0.06544 0.08732 0.08736 0.08822 0.10369 0.12829 0.12839 0.14221 0.14221 0.15540 0.17350 0.17377 0.18115 0.23525 0.23659 0.23695 0.26902 0.32592 0.32597 0.39201 0.45318 0.45323 0.45371 0.52482 0.54246 0.54252 0.64315 0.66882 0.66893 0.73094 0.79469 0.79492 0.80807 0.81611 0.81624 0.83312 0.93451 0.93453 0.95687 0.96324 0.97988 0.98014 0.99384 0.99416 1.11693 1.13106 1.13109 1.32538 1.32609 1.36107 1.43487 1.46359 1.46429 1.52069 1.52088 1.60898 2.00281 2.03605 2.03619 2.03804 2.07746 2.09760 2.09769 2.12859 2.12870 2.13624 2.16895 2.16928 2.33858 2.33901 2.34417 2.34650 2.36068 2.36082 2.63787 2.67008 2.67060 2.80039 2.80057 2.82334 2.84784 2.85172 2.85191 3.21143 3.22695 3.22720 3.40818 3.43702 3.43727 3.44674 3.44685 3.45164 3.55547 4.47137 4.47327 4.47328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C H H H C H H H C H H H 0.360119 -0.623392 0.161825 0.170813 0.170814 -0.623376 0.170806 0.161699 0.170808 -0.623455 0.170690 0.170902 0.161747 0.00000 -5.01420930e-03 9.00421907e-02 5.73616319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0127 0.2289 1.4580 1.4759 -34.0313 -34.1688 -39.1889 0.0078 0.0525 -0.8660 1.7650 1.6275 -3.3926 0.0078 0.0525 -0.8660 2.1893 4.6812 21.3302 -2.4870 1.1465 1.4848 -0.3194 4.3342 1.8256 0.3477 -265.2180 -263.1152 -138.6240 -0.0343 -0.3376 0.2081 9.5659 -0.4994 9.3456 -88.0444 -67.7286 -67.4626 3.1944 -0.3557 0.0503 0 -461.1243838 4.109E-9 1.967E-5 1.312267,1.21003,-2.522297,0.0057782,0.0390514,-0.6438863 C01 [X(C3H9P1)] -0.0050142 0.0900422 0.5736163 0.000003107 0.000014880 0.000023736 0.000009585 0.000027417 -0.000026121 -0.000014034 -0.000000163 0.000029299 -0.000001214 -0.000005715 0.000015319 0.000006435 0.000001873 0.000029721 0.000029658 0.000021679 -0.000047171 0.000006357 -0.000016816 -0.000008375 -0.000012445 -0.000001371 0.000001987 -0.000005323 -0.000010317 -0.000018183 -0.000048540 -0.000042930 -0.000023897 0.000018638 0.000002747 0.000017177 0.000007372 -0.000002267 -0.000008909 0.000000406 0.000010981 0.000015415 67.005861 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:.0091,-.1464,-.7008;.7629,-1.4413,.4093;.6963,-1.1616,1.4681;.2482,-2.3963,.2629;1.8161,-1.583,.1465;-1.6365,.0551,.1533;-2.2459,-.8407,-.003;-1.5172,.2193,1.2314;-2.1727,.907,-.2768;.8748,1.3629,-.0296;1.9349,1.3309,-.3006;.4406,2.2642,-.4739;.7893,1.4298,1.062; Gaussian 09 GINC-KIMIK6010 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:.0091,-.1464,-.7008;.7629,-1.4413,.4093;.6963,-1.1616,1.4681;.2482,-2.3963,.2629;1.8161,-1.583,.1465;-1.6365,.0551,.1533;-2.2459,-.8407,-.003;-1.5172,.2193,1.2314;-2.1727,.907,-.2768;.8748,1.3629,-.0296;1.9349,1.3309,-.3006;.4406,2.2642,-.4739;.7893,1.4298,1.062; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 1 1 1 12 1 1 1 12 1 1 1 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 1 0 1 1 1 0 1 1 1 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "pme3.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 6 6 6 10 10 10 2 6 10 3 4 5 7 8 9 11 12 13 1.8648 1.8649 1.8649 1.0971 1.0947 1.0947 1.0946 1.097 1.0947 1.0946 1.0947 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 99.154 99.2108 99.0525 111.8952 109.6324 109.6267 108.8436 108.8491 107.9031 109.7216 111.7346 109.6545 108.8688 107.9423 108.8343 109.6858 109.6463 111.7952 107.92 108.8803 108.8261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 6 6 6 10 10 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 4 5 3 4 5 7 8 9 7 8 9 11 12 13 11 12 13 -50.5206 70.3397 -171.384 50.2911 171.1514 -70.5723 -70.396 50.4514 171.2099 -171.3401 -50.4927 70.2658 69.9711 -171.6884 -50.9062 170.8675 -70.7919 49.9903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00226 0.00273 0.00297 0.04960 0.04976 0.05024 0.05113 0.05332 0.05340 0.06460 0.08444 0.08666 0.10565 0.10570 0.10931 0.11023 0.11712 0.11741 0.13842 0.15834 0.15880 0.19784 0.19826 0.20440 0.33180 0.33210 0.33322 0.33849 0.33930 0.33935 0.34362 0.34371 0.34384 Angle between quadratic step and forces= 72.64 degrees. 1 2 0.00086235 0.00000046 0.00000045 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.52392 3.52417 3.52421 2.07322 2.06868 2.06861 2.06854 2.07305 2.06863 2.06859 2.06867 2.07312 1.73056 1.73156 1.72879 1.95294 1.91345 1.91335 1.89968 1.89978 1.88326 1.91500 1.95014 1.91383 1.90012 1.88395 1.89952 1.91438 1.91369 1.95119 1.88356 1.90032 1.89937 -0.88175 1.22766 -2.99121 0.87774 2.98715 -1.23172 -1.22864 0.88054 2.98818 -2.99045 -0.88126 1.22637 1.22123 -2.99653 -0.88848 2.98220 -1.23555 0.87249 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00014 -0.00025 0.00006 0.00003 0.00000 0.00004 0.00005 -0.00001 0.00006 0.00000 0.00005 -0.00005 -0.00006 0.00013 0.00007 0.00003 0.00007 -0.00014 -0.00005 0.00001 -0.00016 0.00002 0.00027 -0.00017 0.00001 0.00003 -0.00002 0.00011 0.00015 -0.00007 -0.00018 0.00001 0.00120 0.00109 0.00117 0.00131 0.00120 0.00128 0.00138 0.00107 0.00131 0.00143 0.00112 0.00135 -0.00077 -0.00080 -0.00062 -0.00081 -0.00085 -0.00067 -0.00009 -0.00014 -0.00025 0.00006 0.00003 0.00000 0.00004 0.00005 -0.00001 0.00006 0.00000 0.00005 -0.00005 -0.00006 0.00013 0.00007 0.00003 0.00007 -0.00014 -0.00005 0.00001 -0.00016 0.00002 0.00027 -0.00017 0.00001 0.00003 -0.00002 0.00011 0.00015 -0.00007 -0.00018 0.00001 0.00120 0.00109 0.00117 0.00131 0.00120 0.00128 0.00138 0.00107 0.00131 0.00143 0.00112 0.00135 -0.00077 -0.00080 -0.00062 -0.00081 -0.00085 -0.00067 3.52383 3.52403 3.52396 2.07328 2.06870 2.06862 2.06857 2.07309 2.06861 2.06865 2.06867 2.07317 1.73051 1.73150 1.72892 1.95301 1.91347 1.91342 1.89954 1.89973 1.88328 1.91484 1.95015 1.91411 1.89995 1.88395 1.89955 1.91436 1.91379 1.95135 1.88349 1.90014 1.89938 -0.88055 1.22875 -2.99004 0.87906 2.98836 -1.23044 -1.22726 0.88162 2.98949 -2.98902 -0.88015 1.22772 1.22046 -2.99733 -0.88911 2.98139 -1.23640 0.87183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.002322 0.000862 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.922683e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0055815602 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.864777 0.000000 2.491356 1.097099 0.000000 2.459163 1.094696 1.782637 0.000000 2.459063 1.094663 1.782671 1.770140 0.000000 1.864910 2.839329 2.941213 3.093986 3.821442 0.000000 2.460448 3.095787 3.305113 2.951419 4.131983 1.094622 0.000000 2.489274 2.938083 2.619636 3.300851 3.941553 1.097008 1.782783 0.000000 2.459569 3.821394 3.943937 4.130757 4.721167 1.094671 1.770527 1.782439 0.000000 1.864931 2.840543 2.940734 3.822212 3.097603 2.837303 3.820359 2.935883 3.091246 0.000000 2.459999 3.092393 3.297726 4.129717 2.950417 3.819493 4.720550 3.936938 4.129431 1.094650 0.000000 2.459490 3.822973 3.946255 4.722297 4.132561 3.096457 4.132742 3.304922 2.951263 1.094692 1.770316 0.000000 2.490129 2.944466 2.624633 3.945887 3.311970 2.932556 3.937214 2.610301 3.292220 1.097048 1.782964 1.782396 0.000000 5.7020633 5.6904688 3.6613090 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. NBasis= 125 RedAO= T EigKep= 2.22D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 125 125 125 125 125 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -461.124383831919 -461.124383832 1 4.585525473517e+02 -1.439518806784e+03 3.437731451189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=35451673. IVT= 68701 IEndB= 68701 NGot= 5502926848 MDV= 5471846398 LenX= 5471846398 LenY= 5471830332 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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= 5502926589 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=35244974. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.20D-15 2.38D-09 XBig12= 5.36D+01 3.57D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.20D-15 2.38D-09 XBig12= 4.06D+00 1.12D+00. 39 vectors produced by pass 2 Test12= 5.20D-15 2.38D-09 XBig12= 6.26D-02 5.14D-02. 39 vectors produced by pass 3 Test12= 5.20D-15 2.38D-09 XBig12= 1.61D-04 5.01D-03. 39 vectors produced by pass 4 Test12= 5.20D-15 2.38D-09 XBig12= 3.28D-07 1.79D-04. 16 vectors produced by pass 5 Test12= 5.20D-15 2.38D-09 XBig12= 3.12D-10 2.82D-06. 3 vectors produced by pass 6 Test12= 5.20D-15 2.38D-09 XBig12= 2.27D-13 7.59D-08. 1 vectors produced by pass 7 Test12= 5.20D-15 2.38D-09 XBig12= 3.83D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 215 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.480 0.000 74.363 0.054 -1.131 67.274 89.225 -0.001 89.098 0.051 -1.080 82.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.700S 2022-08-30T11:26:46.000 -4.70977 -4.70977 -4.70473 -0.75833 -0.68849 -0.68837 -0.52979 -0.43583 -0.42396 -0.42390 -0.39805 -0.39781 -0.38603 -0.32583 -0.32570 -0.22872 -0.00068 0.01317 0.01319 0.03402 0.06102 0.06200 0.06205 0.06537 0.06544 0.08732 0.08736 0.08822 0.10369 0.12829 0.12839 0.14221 0.14221 0.15540 0.17350 0.17377 0.18115 0.23525 0.23659 0.23695 0.26902 0.32592 0.32597 0.39201 0.45318 0.45323 0.45371 0.52482 0.54246 0.54252 0.64315 0.66882 0.66893 0.73094 0.79469 0.79492 0.80807 0.81611 0.81624 0.83312 0.93451 0.93453 0.95687 0.96324 0.97988 0.98014 0.99384 0.99416 1.11693 1.13106 1.13109 1.32538 1.32609 1.36107 1.43487 1.46359 1.46429 1.52069 1.52088 1.60898 2.00281 2.03605 2.03619 2.03804 2.07746 2.09760 2.09769 2.12859 2.12870 2.13624 2.16895 2.16928 2.33858 2.33901 2.34417 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-116.412064 1 0.111956e+01 0.049049 0.112939 2 0.101562e+01 0.006730 0.015497 3 0.975223e+00 -0.010896 -0.025089 4 0.791161e+00 -0.101735 -0.234254 5 0.770020e+00 -0.113498 -0.261338 6 0.648275e+00 -0.188241 -0.433440 0.149212e+02 1.173805 2.702785 1 0.172614e+01 0.237076 0.545888 2 0.163202e+01 0.212727 0.489821 3 0.159593e+01 0.203013 0.467456 4 0.143591e+01 0.157128 0.361802 5 0.141811e+01 0.151711 0.349327 6 0.131869e+01 0.120144 0.276642 0.100000e+01 0.000000 0.000000 0.260648e+08 7.416054 17.076096 0.796270e+05 4.901061 11.285109 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0127 0.2289 1.4580 1.4759 -34.0313 -34.1688 -39.1889 0.0078 0.0525 -0.8660 1.7650 1.6275 -3.3926 0.0078 0.0525 -0.8660 2.1893 4.6812 21.3302 -2.4870 1.1465 1.4848 -0.3194 4.3342 1.8256 0.3477 -265.2180 -263.1151 -138.6239 -0.0343 -0.3376 0.2081 9.5659 -0.4994 9.3456 -88.0444 -67.7286 -67.4626 3.1944 -0.3557 0.0503 0 -461.1243838 1.713E-9 1.967E-5 0.1124666 0.1191826 C01 [X(C3H9P1)] -0.0050142 0.0900422 0.5736159 0.5711975 -0.0009866 -0.001043 -0.0000961 0.5730881 -0.0053764 0.0002397 -0.0050178 0.5368211 -0.151714 0.0285074 0.0019443 0.012053 -0.1617916 -0.0050813 -0.1169681 0.223284 -0.1502321 0.0696387 0.0510476 -0.0025175 0.0449254 0.0051806 -0.034833 -0.0448457 0.0436195 -0.2079361 0.0518265 -0.093276 -0.0110181 -0.0620092 -0.1055706 -0.0012752 -0.0288313 0.0040281 0.0731353 -0.1242589 0.0673773 0.0262336 0.0342227 0.0744791 0.0041369 0.0335149 0.0180283 0.0665172 -0.2106279 0.0016086 -0.0142372 0.0413325 -0.1375156 0.0042523 0.2392386 -0.0058244 -0.1130229 -0.0172544 -0.0906932 -0.0010508 -0.1234788 -0.0455753 -0.017944 0.0144768 -0.0261949 0.079428 -0.0285329 0.0041871 -0.0024542 0.0183065 0.0881216 -0.0449916 0.0844166 -0.0488558 -0.1932387 0.0012351 0.0819442 -0.0250037 0.118622 -0.0363257 0.053872 -0.0193788 0.0606189 0.0546745 -0.1557464 -0.0291166 0.0113246 -0.0531608 -0.2174151 0.027128 -0.1247844 -0.1899022 -0.0894428 -0.1294163 -0.039712 0.0411272 -0.0057289 0.0720576 -0.0080565 0.036997 -0.0224591 0.0759067 0.0628617 0.0728936 -0.0349696 0.0371908 -0.1000689 0.057618 -0.0417383 0.0529641 0.0558023 0.0607914 -0.0537813 0.0116643 -0.062179 -0.0086643 -0.0294491 -0.0323371 -0.1042888 -0.1884123 74.4801251|0.000116|74.3625262|0.0543417|-1.1309126|67.2743352 0.000003106 0.000014877 0.000023727 0.000009584 0.000027429 -0.000026133 -0.000014035 -0.000000162 0.000029311 -0.000001217 -0.000005721 0.000015320 0.000006437 0.000001873 0.000029722 0.000029670 0.000021684 -0.000047181 0.000006353 -0.000016822 -0.000008374 -0.000012446 -0.000001370 0.000001999 -0.000005325 -0.000010316 -0.000018181 -0.000048547 -0.000042938 -0.000023898 0.000018641 0.000002748 0.000017177 0.000007371 -0.000002264 -0.000008909 0.000000406 0.000010983 0.000015421 67.005861 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:.0091,-.1464,-.7008;.7629,-1.4413,.4093;.6963,-1.1616,1.4681;.2482,-2.3963,.2629;1.8161,-1.583,.1465;-1.6365,.0551,.1533;-2.2459,-.8407,-.003;-1.5172,.2193,1.2314;-2.1727,.907,-.2768;.8748,1.3629,-.0296;1.9349,1.3309,-.3006;.4406,2.2642,-.4739;.7893,1.4298,1.062; Gaussian 09 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #p nmr geom=checkpoint guess=read pbe1pbe gen scrf=(solvent=benzene,pcm) nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,6,10,1/E:(1,2,3)/rA:13nPCHHHCHHHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;/rC:.0091,-.1464,-.7008;.7629,-1.4413,.4093;.6963,-1.1616,1.4681;.2482,-2.3963,.2629;1.8161,-1.583,.1465;-1.6365,.0551,.1533;-2.2459,-.8407,-.003;-1.5172,.2193,1.2314;-2.1727,.907,-.2768;.8748,1.3629,-.0296;1.9349,1.3309,-.3006;.4406,2.2642,-.4739;.7893,1.4298,1.062; nprocshared=20 mem=41GB chk=pme3 #p nmr geom=checkpoint guess=read pbe1pbe gen scrf=(solvent=benzene,pc 1/29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,25=1,30=1,70=2201,72=12,74=-13,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=1024,8=3,13=1,38=6,53=12/2,8 8/6=1,10=90,11=11/1 10/13=100,31=1,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 nmr Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 1 1 1 12 1 1 1 12 1 1 1 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 1 0 1 1 1 0 1 1 1 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) (5D, 7F) 2 6 10 3 4 5 7 8 9 11 12 13 6-31G(d) 1 S 11 1.00 8.6608400000e+05 1.2972400000e+05 2.9529900000e+04 8.3680600000e+03 2.7313000000e+03 9.8641800000e+02 3.8499900000e+02 1.5895000000e+02 6.8825700000e+01 3.0782700000e+01 1.3797400000e+01 2.3486300000e-05 1.8255000000e-04 9.5881800000e-04 4.0331500000e-03 1.4522900000e-02 4.5881600000e-02 1.2573000000e-01 2.8769100000e-01 4.8813200000e-01 5.0000000000e-01 2.0150000000e-01 S 5 1.00 2.3323900000e+02 7.3149400000e+01 2.7830100000e+01 5.5831000000e+00 2.5058500000e+00 -5.1878200000e-03 -3.8746500000e-02 -1.0562900000e-01 3.3137500000e-01 5.0000000000e-01 S 2 1.00 3.5320600000e+00 1.2470700000e+00 1.8014300000e-01 5.0000000000e-01 S 1 1.00 6.6588400000e-01 1.0000000000e+00 S 1 1.00 2.5197300000e-01 1.0000000000e+00 S 1 1.00 9.6640900000e-02 1.0000000000e+00 P 6 1.00 1.8341600000e+04 2.8217900000e+03 6.6887700000e+02 2.1690200000e+02 8.1412900000e+01 3.3997700000e+01 3.6930700000e-05 7.5012100000e-04 6.8630900000e-03 3.8142600000e-02 1.6398800000e-01 5.0000000000e-01 P 1 1.00 1.5230900000e+01 1.0000000000e+00 P 1 1.00 7.0599300000e+00 1.0000000000e+00 P 1 1.00 3.3147400000e+00 1.0000000000e+00 P 1 1.00 1.5350100000e+00 1.0000000000e+00 P 1 1.00 6.6784900000e-01 1.0000000000e+00 P 1 1.00 3.0040400000e-01 1.0000000000e+00 P 1 1.00 1.2861100000e-01 1.0000000000e+00 P 1 1.00 5.1180100000e-02 1.0000000000e+00 D 1 1.00 7.7100000000e+00 1.0000000000e+00 D 1 1.00 2.0300000000e+00 1.0000000000e+00 D 1 1.00 6.0000000000e-01 1.0000000000e+00 D 1 1.00 2.2000000000e-01 1.0000000000e+00 F 1 1.00 1.3400000000e+00 1.0000000000e+00 F 1 1.00 4.5000000000e-01 1.0000000000e+00 G 1 1.00 7.2000000000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 13 13 13 1.00e+00 60 F Grimme-D3 -0.0034093494 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.864777 0.000000 2.491356 1.097099 0.000000 2.459163 1.094696 1.782637 0.000000 2.459063 1.094663 1.782671 1.770140 0.000000 1.864910 2.839329 2.941213 3.093986 3.821442 0.000000 2.460448 3.095787 3.305113 2.951419 4.131983 1.094622 0.000000 2.489274 2.938083 2.619636 3.300851 3.941553 1.097008 1.782783 0.000000 2.459569 3.821394 3.943937 4.130757 4.721167 1.094671 1.770527 1.782439 0.000000 1.864931 2.840543 2.940734 3.822212 3.097603 2.837303 3.820359 2.935883 3.091246 0.000000 2.459999 3.092393 3.297726 4.129717 2.950417 3.819493 4.720550 3.936938 4.129431 1.094650 0.000000 2.459490 3.822973 3.946255 4.722297 4.132561 3.096457 4.132742 3.304922 2.951263 1.094692 1.770316 0.000000 2.490129 2.944466 2.624633 3.945887 3.311970 2.932556 3.937214 2.610301 3.292220 1.097048 1.782964 1.782396 0.000000 5.7020633 5.6904688 3.6613090 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. NBasis= 136 RedAO= T EigKep= 2.33D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 155 155 155 155 155 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -460.808219752066 -460.838300905364 -0.030081153298 -460.838323376749 -0.000022471385 -460.838862954049 -0.000539577299 -460.838876204719 -0.000013250670 -460.838876710268 -0.000000505549 -460.838876773434 -0.000000063166 -460.838876774486 -0.000000001052 -460.838876774507 -0.000000000021 -460.838876775 9 4.595906785913e+02 -1.441060412039e+03 3.445599539801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=54156867. IVT= 94681 IEndB= 94681 NGot= 5502926848 MDV= 5459433582 LenX= 5459433582 LenY= 5459409116 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Minotr: Closed shell wavefunction. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 5502926604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R3 ints in memory in canonical form, NReq=52649146. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 8.05D-14 3.33D-08 XBig12= 2.94D+00 9.91D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.05D-14 3.33D-08 XBig12= 6.76D-03 4.26D-02. 3 vectors produced by pass 2 Test12= 8.05D-14 3.33D-08 XBig12= 3.13D-05 1.81D-03. 3 vectors produced by pass 3 Test12= 8.05D-14 3.33D-08 XBig12= 4.96D-08 5.24D-05. 3 vectors produced by pass 4 Test12= 8.05D-14 3.33D-08 XBig12= 1.12D-10 2.65D-06. 3 vectors produced by pass 5 Test12= 8.05D-14 3.33D-08 XBig12= 2.79D-13 1.22D-07. InvSVY: IOpt=1 It= 1 EMax= 2.44D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 367.2047 Anisotropy = 13.7276 XX= 376.2251 YX= 0.2216 ZX= 0.6692 XY= 0.2967 YY= 375.4569 ZY= -4.2909 XZ= 0.8942 YZ= -4.6070 ZZ= 349.9321 Eigenvalues: 349.1544 376.1033 376.3564 2 C Isotropic = 176.6932 Anisotropy = 25.8727 XX= 170.6759 YX= -8.3483 ZX= 5.1967 XY= -8.2066 YY= 180.3914 ZY= -8.1035 XZ= 6.8602 YZ= -11.4199 ZZ= 179.0125 Eigenvalues: 165.9129 170.2252 193.9417 3 H Isotropic = 31.2381 Anisotropy = 7.3075 XX= 28.3765 YX= -0.9176 ZX= 1.3726 XY= -0.9994 YY= 29.5292 ZY= -1.4886 XZ= 0.7339 YZ= -0.2696 ZZ= 35.8086 Eigenvalues: 27.8023 29.8022 36.1098 4 H Isotropic = 30.9988 Anisotropy = 9.6893 XX= 28.4210 YX= 1.5953 ZX= 0.6302 XY= 1.7157 YY= 37.1498 ZY= -0.0084 XZ= 0.3925 YZ= -0.6344 ZZ= 27.4255 Eigenvalues: 27.1087 28.4293 37.4583 5 H Isotropic = 30.9984 Anisotropy = 9.6980 XX= 35.7234 YX= -3.6002 ZX= -1.1125 XY= -3.6697 YY= 29.6894 ZY= -0.2296 XZ= -0.4553 YZ= -0.4064 ZZ= 27.5825 Eigenvalues: 27.1090 28.4225 37.4638 6 C Isotropic = 176.6267 Anisotropy = 25.9284 XX= 188.3330 YX= -1.9855 ZX= -7.9472 XY= -2.6790 YY= 166.0908 ZY= 1.9869 XZ= -11.5575 YZ= 2.1614 ZZ= 175.4563 Eigenvalues: 165.6467 170.3212 193.9123 7 H Isotropic = 30.9974 Anisotropy = 9.7089 XX= 34.2263 YX= 4.5120 ZX= 0.3378 XY= 4.2501 YY= 31.4949 ZY= 0.8264 XZ= -0.0911 YZ= 0.3784 ZZ= 27.2710 Eigenvalues: 27.1053 28.4169 37.4700 8 H Isotropic = 31.2398 Anisotropy = 7.2848 XX= 30.5687 YX= -0.5404 ZX= -2.6873 XY= -0.3175 YY= 28.0207 ZY= 1.2606 XZ= -1.3271 YZ= 1.1916 ZZ= 35.1300 Eigenvalues: 27.8113 29.8117 36.0963 9 H Isotropic = 30.9972 Anisotropy = 9.6676 XX= 33.5019 YX= -4.3596 ZX= 1.6022 XY= -4.2633 YY= 31.4343 ZY= -2.1271 XZ= 1.1567 YZ= -1.6339 ZZ= 28.0553 Eigenvalues: 27.1168 28.4324 37.4423 10 C Isotropic = 176.6571 Anisotropy = 25.9189 XX= 172.0854 YX= 10.6328 ZX= 2.7112 XY= 10.9745 YY= 184.2755 ZY= 5.8576 XZ= 4.7140 YZ= 8.9176 ZZ= 173.6103 Eigenvalues: 165.7237 170.3112 193.9363 11 H Isotropic = 30.9996 Anisotropy = 9.6908 XX= 36.2717 YX= 2.5439 ZX= -2.0124 XY= 2.8268 YY= 29.2197 ZY= -0.2314 XZ= -1.4091 YZ= -0.1055 ZZ= 27.5074 Eigenvalues: 27.1048 28.4338 37.4601 12 H Isotropic = 30.9975 Anisotropy = 9.6869 XX= 28.2063 YX= -0.6128 ZX= 0.8428 XY= -0.7966 YY= 36.5730 ZY= -3.0138 XZ= 0.7128 YZ= -2.3830 ZZ= 28.2131 Eigenvalues: 27.1209 28.4161 37.4554 13 H Isotropic = 31.2362 Anisotropy = 7.2948 XX= 28.5660 YX= 1.4189 ZX= 1.1312 XY= 1.2893 YY= 30.4272 ZY= 3.1049 XZ= 0.4060 YZ= 1.9434 ZZ= 34.7154 Eigenvalues: 27.8035 29.8057 36.0994 End of Minotr F.D. properties file 721 does not exist. PT263.400S 2022-08-30T11:27:00.000 -4.72206 -4.72206 -4.71766 -0.77312 -0.70346 -0.70333 -0.53803 -0.44423 -0.43188 -0.43182 -0.40500 -0.40474 -0.39292 -0.33001 -0.32988 -0.23211 0.04829 0.04841 0.07888 0.09907 0.11806 0.11815 0.13833 0.15738 0.15755 0.20156 0.20244 0.21209 0.21821 0.26530 0.26556 0.34397 0.38717 0.38721 0.40092 0.40111 0.48098 0.51655 0.53376 0.53398 0.61287 0.61320 0.61858 0.66957 0.73557 0.73571 0.83317 0.83349 0.84506 0.89003 0.89765 0.90546 0.90597 0.95094 0.95109 0.95450 1.05203 1.05205 1.22264 1.22287 1.24678 1.25055 1.26388 1.26403 1.32617 1.36633 1.36642 1.38056 1.48375 1.48487 1.67580 1.67657 1.67698 1.85026 1.97578 1.97598 1.98188 2.01771 2.01825 2.06947 2.08447 2.08481 2.09234 2.25944 2.25963 2.26558 2.31626 2.41818 2.41874 2.45028 2.45086 2.55328 3.17760 3.17813 3.26063 3.32602 3.32634 3.39046 3.49114 3.49199 3.63987 4.33253 4.33277 4.33463 4.55575 4.55607 4.76168 4.87782 4.87821 4.90227 5.07140 5.07224 5.13060 5.65232 5.66860 5.66874 14.51398 15.52862 15.52878 15.54222 17.57448 17.58139 17.58156 17.70398 17.70419 40.96286 40.97142 40.97157 123.62705 123.63796 123.63810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C H H H C H H H C H H H 0.148049 -0.649493 0.187146 0.206512 0.206476 -0.649257 0.206430 0.187006 0.206470 -0.649312 0.206380 0.206534 0.187059 0.00000 -0.0146 0.2581 1.6414 1.6616 -32.8409 -32.9807 -38.0402 0.0074 0.0526 -0.8785 1.7797 1.6399 -3.4196 0.0074 0.0526 -0.8785 1.6384 4.8376 21.9921 -1.9647 1.2840 2.2122 -0.2983 4.1624 2.5437 0.2675 -248.8966 -247.0334 -126.7702 -0.0293 -0.3999 0.2021 8.7791 -0.4962 9.3415 -82.6437 -63.8208 -63.4495 2.9427 -0.2398 0.0112 GINC-KIMIK6010 EGARCIA 2022-08-30T00:00:00.000 0 nmr 0 1 Version=EM64L-G09RevD.01 HF=-460.8388768 RMSD=4.580e-09 Dipole=-0.0057632,0.1015342,0.6457778 Quadrupole=1.3231813,1.2192152,-2.5423965,0.0054799,0.0391009,-0.6531115 PG=C01 [X(C3H9P1)] 0 0.0090651375 -0.1464353657 -0.7007985324 0 0.7629382077 -1.4413120625 0.4093194762 0 0.6963372488 -1.1615882003 1.4680665961 0 0.2481630159 -2.3962544311 0.2628557306 0 1.8161039154 -1.5829742866 0.1465250596 0 -1.6364627163 0.0550597151 0.1533247841 0 -2.2459055475 -0.8406767104 -0.0029857769 0 -1.5171641255 0.2193122057 1.2313862287 0 -2.1726515577 0.9070224827 -0.2767509862 0 0.8747956219 1.362878684 -0.0296430283 0 1.9348931321 1.3309419371 -0.3006249305 0 0.440589959 2.2642469581 -0.4738849305 0 0.7892959387 1.429779164 1.0620197896