Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 22-Feb-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymmempiricaldispersion=gd3 scf=(xqc,maxcyc=512) 56.0202 1 1 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:-.2794,-2.1865,-.2756;.4557,-2.293,-1.0799;.2583,-.0037,.0123;.2071,1.0542,-.5735;1.07,1.2705,-.9754;-.2838,2.1926,.2608;.4439,2.3243,1.0681;1.0483,-1.2823,1.0035;.1936,-1.0605,.5871;-1.232,1.8846,.6491;-.3258,3.0595,-.365;-1.2281,-1.8791,-.6636;-.3173,-3.0672,.3309; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-47274.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,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=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 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=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 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 12 1 1 16 1 12 1 1 16 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 0 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 (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 1 3 3 4 4 6 6 6 8 2 9 12 13 4 9 5 6 7 10 11 9 1.0948 1.4953 1.07 1.07 1.2104 1.2047 0.9761 1.4943 1.0948 1.07 1.07 0.9762 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 2 2 2 9 9 12 3 3 5 4 4 4 7 7 10 1 1 3 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 9 12 13 12 13 13 5 6 6 7 10 11 10 11 11 3 8 8 106.534 110.9112 111.1069 105.8618 107.6961 114.2448 110.8319 114.1762 110.5768 106.5605 105.9262 107.6752 110.857 111.0988 114.2444 113.7204 110.6083 110.8487 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 A19 A20 4 4 3 3 9 9 12 12 -1 -2 175.8284 estimate D2E/DX2|estimate D2E/DX2 184.263 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 12 12 13 13 5 5 6 6 3 3 3 5 5 5 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 3 8 3 8 3 8 1 8 1 8 7 10 11 7 10 11 61.7304 -63.7588 -56.3949 178.1159 -178.9937 55.5171 -93.807 32.8727 138.9747 -94.3456 63.0311 -55.0761 -177.6991 -62.7657 179.127 56.504 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 58 100 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= 74 RedAO= T EigKep= 1.48D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Berny optimization. local minimum Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00323 0.00347 0.01754 0.02001 0.03344 0.04206 0.07288 0.07421 0.07503 0.07867 0.10656 0.12211 0.14245 0.14985 0.15881 0.16006 0.16033 0.16233 0.16460 0.19860 0.23027 0.24648 0.28494 0.33288 0.34263 0.34528 0.37226 0.37232 0.37354 0.41572 0.52174 0.52440 -7.02335937e-09 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.06308 2.76811 2.05771 2.05915 2.28056 2.27372 1.84318 2.76744 2.06317 2.05775 2.05925 1.84331 1.92530 1.93501 1.94260 1.84541 1.88439 1.92807 1.94770 1.97060 1.93439 1.92565 1.84558 1.88490 1.93469 1.94227 1.92775 1.97003 1.93479 1.94737 3.05438 3.22915 1.16083 -1.03835 -0.93230 -3.13148 -2.99616 1.08785 -1.77647 0.44276 2.28707 -1.77688 1.16072 -0.93231 -2.99613 -1.03901 -3.13204 1.08732 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00002 -0.00009 0.00006 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00005 0.00004 -0.00005 -0.00001 -0.00005 0.00011 -0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00004 0.00005 -0.00003 0.00010 -0.00003 0.00005 0.00002 -0.00007 -0.00079 -0.00091 -0.00083 -0.00095 -0.00074 -0.00086 0.00031 0.00037 0.00018 0.00025 -0.00001 -0.00003 0.00004 -0.00017 -0.00020 -0.00013 0.00002 -0.00002 0.00000 0.00001 -0.00016 0.00016 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00009 0.00003 0.00000 0.00007 -0.00002 -0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00006 0.00005 0.00015 -0.00015 -0.00027 -0.00016 -0.00028 -0.00021 -0.00033 -0.00006 0.00009 -0.00002 0.00013 0.00015 0.00015 0.00011 0.00010 0.00010 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00025 0.00022 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00018 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00014 -0.00002 0.00010 0.00007 0.00008 -0.00095 -0.00118 -0.00099 -0.00122 -0.00096 -0.00119 0.00025 0.00047 0.00016 0.00038 0.00014 0.00012 0.00015 -0.00008 -0.00010 -0.00007 2.06309 2.76809 2.05770 2.05915 2.28031 2.27393 1.84317 2.76748 2.06316 2.05774 2.05924 1.84330 1.92531 1.93502 1.94258 1.84545 1.88441 1.92802 1.94788 1.97056 1.93439 1.92563 1.84557 1.88489 1.93472 1.94230 1.92773 1.97017 1.93477 1.94747 3.05445 3.22924 1.15988 -1.03953 -0.93329 -3.13270 -2.99712 1.08666 -1.77622 0.44323 2.28724 -1.77650 1.16086 -0.93219 -2.99599 -1.03909 -3.13214 1.08725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001407 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.256744e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 3 3 4 4 6 6 6 8 2 9 12 13 4 9 5 6 7 10 11 9 1.0917 1.4648 1.0889 1.0897 1.2068 1.2032 0.9754 1.4645 1.0918 1.0889 1.0897 0.9754 -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 2 2 2 9 9 12 3 3 5 4 4 4 7 7 10 1 1 3 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 9 12 13 12 13 13 5 6 6 7 10 11 10 11 11 3 8 8 110.3116 110.868 111.3028 105.7345 107.9677 110.4701 111.5948 112.9069 110.8324 110.3316 105.7437 107.9971 110.8496 111.284 110.4517 112.8743 110.8554 111.5761 -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 A19 4 3 9 12 -1 175.0032 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 12 12 13 13 5 5 6 6 3 3 3 5 5 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 3 8 3 8 3 8 1 8 1 8 7 10 11 7 10 66.5107 -59.4928 -53.4168 -179.4203 -171.6673 62.3292 -101.7845 25.3682 131.0397 -101.8076 66.5043 -53.4174 -171.6658 -59.5311 -179.4529 -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 (5D, 7F) 1 6 2 3 5 7 8 10 11 12 13 4 9 6-31G* 0.10000e-02 0.10000e-05 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 13 13 13 1.00e+00 60 F Grimme-D3 -0.0056150397 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:-.2794,-2.1865,-.2756;.4557,-2.293,-1.0799;.2583,-.0037,.0123;.2071,1.0542,-.5735;1.07,1.2705,-.9754;-.2838,2.1926,.2608;.4439,2.3243,1.0681;1.0483,-1.2823,1.0036;.1936,-1.0605,.5871;-1.232,1.8846,.6491;-.3259,3.0595,-.365;-1.2281,-1.8791,-.6636;-.3173,-3.0672,.3309; 0.000000 1.094821 0.000000 2.266424 2.544126 0.000000 3.290579 3.394397 1.210386 0.000000 3.776468 3.617538 1.805046 0.976124 0.000000 4.411888 4.739708 2.275843 1.494307 2.052091 0.000000 4.762001 5.092495 2.562999 2.089039 2.382983 1.094783 0.000000 2.053452 2.390217 1.800417 2.941779 3.230146 3.794916 3.657534 0.000000 1.495328 2.089602 1.204712 2.412303 2.939907 3.304133 3.427994 0.976233 0.000000 4.282092 4.825938 2.488381 2.062845 2.883620 1.070000 1.782578 3.918508 3.272592 0.000000 5.247017 5.456292 3.141184 2.085372 2.349784 1.070000 1.785166 4.755306 4.260405 1.797237 0.000000 1.070000 1.783190 2.486575 3.266845 3.911295 4.280791 4.843858 2.883946 2.062893 3.986014 5.029230 0.000000 1.070000 1.785284 3.133333 4.251962 4.737807 5.260427 5.494703 2.345862 2.086529 5.045616 6.166147 1.797241 0.000000 18.6808689 2.5251807 2.4201361 -1.09951 -0.75544 -0.75019 -0.64631 -0.57647 -0.55347 -0.49916 -0.49411 -0.49301 -0.45824 -0.42628 -0.38644 -0.36672 -0.00292 0.03891 0.09050 0.09219 0.11098 0.11483 0.13527 0.14201 0.14429 0.14899 0.23742 0.46133 0.47415 0.48328 0.50314 0.51560 0.51656 0.67902 0.75866 0.76346 0.79773 0.80942 0.82019 0.85971 0.87116 0.88300 0.91715 0.92581 0.97880 0.99833 1.01345 1.07307 1.09934 1.27833 1.40704 1.41883 1.49910 1.50117 1.54933 1.62666 1.72577 1.89592 1.89836 2.00565 2.01577 2.05917 2.08724 2.22050 2.22346 2.23037 2.24426 2.33123 2.35220 2.61982 2.69393 2.79158 2.7557 -0.0331 0.0265 2.7561 -19.2960 -5.4368 -22.6255 -0.0239 0.0547 -0.5996 -3.5099 10.3493 -6.8394 -0.0239 0.0547 -0.5996 6.9089 -0.2180 0.1984 2.5153 0.0726 -0.0190 6.0280 -0.1406 0.0091 -5.7551 -38.2379 -401.7034 -62.1509 0.1940 -0.0753 -0.0796 -12.8698 0.1923 -6.8597 -83.7493 -12.2734 -86.3426 -5.0870 0.2281 -0.1525 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:-.2857,-2.1207,-.2603;.3906,-2.3531,-1.0852;.347,-.0005,.0006;.2782,1.0579,-.5752;1.1425,1.325,-.9398;-.2883,2.1228,.2552;.384,2.3565,1.0831;1.1399,-1.3225,.9418;.2767,-1.056,.5738;-1.2374,1.7368,.6239;-.452,2.9935,-.3792;-1.2334,-1.7346,-.6327;-.4516,-2.9917,.373; 0.000000 1.091737 0.000000 2.227906 2.591408 0.000000 3.243537 3.450704 1.206822 0.000000 3.791370 3.756965 1.809476 0.975369 0.000000 4.274704 4.721361 2.230897 1.464464 2.027801 0.000000 4.722159 5.184788 2.594010 2.108959 2.394104 1.091781 0.000000 2.028434 2.394230 1.806199 2.951287 3.248064 3.792270 3.758541 0.000000 1.464820 2.108987 1.203198 2.406007 2.951284 3.244324 3.451994 0.975440 0.000000 4.070299 4.722079 2.432459 2.048358 2.877293 1.088914 1.795545 3.887375 3.177197 0.000000 5.118267 5.458403 3.121967 2.078039 2.375028 1.089708 1.800879 4.786152 4.223493 1.789534 0.000000 1.088895 1.795692 2.430144 3.175886 3.885939 4.069555 4.721992 2.877680 2.048529 3.691791 4.798932 0.000000 1.089657 1.801003 3.118327 4.222707 4.785300 5.118519 5.459528 2.375415 2.077935 4.799915 6.032329 1.789676 0.000000 17.9100436 2.6102666 2.5268686 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= 78 78 78 78 78 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= 74 RedAO= T EigKep= 1.47D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 78 78 78 78 78 MxSgAt= 13 MxSgA2= 13. 1 1.08419184e+00 -1.30214499e-02 1.04266295e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 1 1 8 1 6 1 1 8 1 1 1 1 0.028362948 0.020042667 -0.001942592 -0.003804498 -0.003399486 -0.000661685 -0.001367103 0.000040956 -0.000063209 -0.006037942 0.006414634 0.002079069 -0.001040478 0.000661170 0.000940163 0.028593849 -0.019741529 0.002615798 -0.003856743 0.003385227 0.000599588 -0.001017321 -0.000621835 -0.001008428 -0.006094250 -0.006558103 -0.002264267 -0.012677361 -0.002244327 0.001798130 -0.004252325 0.010066330 -0.008081809 -0.012628595 0.002127442 -0.001898204 -0.004180182 -0.010173146 0.007887446 0.028593849 0.009275972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -231.869236988539 -231.869242618817 -0.000005630278 -231.869242673573 -0.000000054756 -231.869242682277 -0.000000008704 -231.869242683169 -0.000000000892 -231.869242683189 -0.000000000021 -231.869242683197 -0.000000000008 -231.869242683 7 2.303883020398e+02 -8.204966889304e+02 2.154681244062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8181248. IVT= 38856 IEndB= 38856 NGot= 5502926848 MDV= 5499036293 LenX= 5499036293 LenY= 5499029768 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT973S 2023-02-22T15:44:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H O H C H H O H H H H -0.230538 0.204658 0.534636 -0.675371 0.485591 -0.229591 0.204105 0.486283 -0.674411 0.223330 0.223231 0.224084 0.223993 1.00000 -1.10948 -0.75445 -0.74902 -0.65434 -0.58161 -0.56054 -0.50285 -0.49635 -0.49565 -0.44613 -0.42237 -0.38852 -0.36774 0.00052 0.04255 0.09474 0.09650 0.10709 0.12335 0.13635 0.14014 0.14095 0.14630 0.23657 0.46488 0.47198 0.48797 0.50468 0.52347 0.52599 0.67307 0.75484 0.75720 0.79224 0.80985 0.81549 0.85751 0.85970 0.87522 0.91228 0.92781 0.97256 0.98990 1.01106 1.07498 1.09928 1.27779 1.41763 1.42247 1.49160 1.49247 1.54813 1.62516 1.72093 1.92571 1.93082 2.01865 2.02543 2.03971 2.06953 2.22811 2.23701 2.25531 2.25620 2.32922 2.35752 2.61194 2.69960 2.80199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H O H C H H O H H H H -0.236624 0.206111 0.536795 -0.661731 0.488604 -0.236370 0.205713 0.489023 -0.661396 0.216926 0.217624 0.217311 0.218016 1.00000 1.13912806e+00 -5.47764444e-03 8.67176867e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8954 -0.0139 0.0022 2.8954 -18.6182 -6.4457 -23.0068 -0.0032 0.0100 -0.7790 -2.5946 9.5779 -6.9833 -0.0032 0.0100 -0.7790 6.7626 -0.1129 0.1465 2.6955 -0.0159 0.0302 5.2192 -0.0605 0.0091 -5.3564 -40.6661 -396.8323 -61.7533 0.1200 -0.0059 0.1097 -11.1622 0.0237 -4.7607 -79.1990 -12.8024 -82.3105 -6.3654 -0.0029 0.0257 0 -231.8692427 4.863E-9 1.602E-5 -1.9290528,7.1209316,-5.1918788,-0.0024151,0.0074489,-0.5791558 C01 [X(C2H9O2)] 1.0867888 -0.0073864 0.0037403 -0.000004646 0.000012287 0.000004960 -0.000003231 0.000002158 -0.000018400 -0.000005117 0.000059930 -0.000031847 0.000015374 -0.000040600 0.000020780 -0.000005298 0.000011258 0.000004678 -0.000006863 -0.000000465 0.000010710 0.000005041 -0.000004140 0.000014135 -0.000006955 -0.000013333 -0.000005390 -0.000001194 -0.000024653 -0.000002527 0.000006671 -0.000000021 0.000011142 0.000003871 0.000001400 0.000019410 0.000001426 -0.000000094 -0.000007040 0.000000922 -0.000003728 -0.000020611 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:-.2857,-2.1207,-.2603;.3906,-2.3531,-1.0852;.347,-.0005,.0006;.2782,1.0579,-.5752;1.1425,1.325,-.9398;-.2883,2.1228,.2552;.384,2.3565,1.0831;1.1399,-1.3225,.9418;.2767,-1.056,.5738;-1.2374,1.7368,.6239;-.452,2.9935,-.3792;-1.2334,-1.7346,-.6327;-.4516,-2.9917,.373; Gaussian 09 GINC-KIMIK6005 EGARCIA optfreq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,9,4,3/E:(1,2)(3,4)/CRV:3.3,4.3,5.2/rA:13nCHH2O3HCHHO3HHHH/rB:s1;;s3;s4;s4;s6;;s1s3s8;s6;s6;s1;s1;/rC:-.2857,-2.1207,-.2603;.3906,-2.3531,-1.0852;.347,-.0005,.0006;.2782,1.0579,-.5752;1.1425,1.325,-.9398;-.2883,2.1228,.2552;.384,2.3565,1.0831;1.1399,-1.3225,.9418;.2767,-1.056,.5738;-1.2374,1.7368,.6239;-.452,2.9935,-.3792;-1.2334,-1.7346,-.6327;-.4516,-2.9917,.373; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 12 1 1 16 1 12 1 1 16 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 0 1 1 1 1 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-47275.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 3 3 4 4 6 6 6 8 2 9 12 13 4 9 5 6 7 10 11 9 1.0917 1.4648 1.0889 1.0897 1.2068 1.2032 0.9754 1.4645 1.0918 1.0889 1.0897 0.9754 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 2 2 2 9 9 12 3 3 5 4 4 4 7 7 10 1 1 3 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 9 9 9 12 13 12 13 13 5 6 6 7 10 11 10 11 11 3 8 8 110.3116 110.868 111.3028 105.7345 107.9677 110.4701 111.5948 112.9069 110.8324 110.3316 105.7437 107.9971 110.8496 111.284 110.4517 112.8743 110.8554 111.5761 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 A19 A20 4 4 3 3 9 9 12 12 -1 -2 175.0032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.0168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 12 12 13 13 5 5 6 6 3 3 3 5 5 5 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 3 8 3 8 3 8 1 8 1 8 7 10 11 7 10 11 66.5107 -59.4928 -53.4168 -179.4203 -171.6673 62.3292 -101.7845 25.3682 131.0397 -101.8076 66.5043 -53.4174 -171.6658 -59.5311 -179.4529 62.2987 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. 0.00126 0.00181 0.00295 0.00850 0.01072 0.01163 0.02796 0.03463 0.06425 0.06435 0.06510 0.06515 0.07091 0.07942 0.10753 0.10913 0.13589 0.13676 0.18984 0.19030 0.19531 0.19601 0.23844 0.33284 0.33410 0.35081 0.35099 0.35637 0.35653 0.36383 0.36420 0.49230 0.49290 Angle between quadratic step and forces= 32.06 degrees. 1 2 0.00081253 0.00000044 0.00000024 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.06308 2.76811 2.05771 2.05915 2.28056 2.27372 1.84318 2.76744 2.06317 2.05775 2.05925 1.84331 1.92530 1.93501 1.94260 1.84541 1.88439 1.92807 1.94770 1.97060 1.93439 1.92565 1.84558 1.88490 1.93469 1.94227 1.92775 1.97003 1.93479 1.94737 3.05438 3.22915 1.16083 -1.03835 -0.93230 -3.13148 -2.99616 1.08785 -1.77647 0.44276 2.28707 -1.77688 1.16072 -0.93231 -2.99613 -1.03901 -3.13204 1.08732 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00035 0.00001 0.00004 -0.00356 0.00348 0.00005 0.00032 -0.00003 -0.00004 -0.00005 -0.00007 0.00016 -0.00018 -0.00022 0.00012 0.00029 -0.00014 -0.00005 -0.00023 0.00018 -0.00014 -0.00007 -0.00025 0.00016 0.00013 0.00015 0.00037 -0.00022 0.00039 0.00022 0.00049 -0.00076 -0.00139 -0.00071 -0.00133 -0.00075 -0.00137 0.00029 0.00075 0.00036 0.00082 -0.00002 -0.00010 -0.00011 0.00009 0.00001 0.00000 0.00006 -0.00035 0.00001 0.00004 -0.00356 0.00348 0.00005 0.00032 -0.00003 -0.00004 -0.00005 -0.00007 0.00016 -0.00018 -0.00022 0.00012 0.00029 -0.00014 -0.00005 -0.00023 0.00018 -0.00014 -0.00007 -0.00025 0.00016 0.00013 0.00015 0.00037 -0.00022 0.00039 0.00022 0.00049 -0.00076 -0.00139 -0.00071 -0.00133 -0.00075 -0.00137 0.00029 0.00075 0.00036 0.00082 -0.00002 -0.00010 -0.00011 0.00009 0.00001 0.00000 2.06314 2.76775 2.05772 2.05919 2.27700 2.27720 1.84323 2.76776 2.06314 2.05771 2.05920 1.84325 1.92546 1.93483 1.94239 1.84554 1.88468 1.92792 1.94765 1.97036 1.93457 1.92551 1.84551 1.88465 1.93485 1.94240 1.92790 1.97040 1.93457 1.94776 3.05460 3.22964 1.16007 -1.03973 -0.93301 -3.13281 -2.99691 1.08648 -1.77619 0.44351 2.28744 -1.77606 1.16070 -0.93241 -2.99625 -1.03893 -3.13203 1.08731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.003202 0.000812 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.363649e-07 Grimme-D3 -0.0056937157 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.091737 0.000000 2.227906 2.591408 0.000000 3.243537 3.450704 1.206822 0.000000 3.791370 3.756965 1.809476 0.975369 0.000000 4.274704 4.721361 2.230897 1.464464 2.027801 0.000000 4.722159 5.184788 2.594010 2.108959 2.394104 1.091781 0.000000 2.028434 2.394230 1.806199 2.951287 3.248064 3.792270 3.758541 0.000000 1.464820 2.108987 1.203198 2.406007 2.951284 3.244324 3.451994 0.975440 0.000000 4.070299 4.722079 2.432459 2.048358 2.877293 1.088914 1.795545 3.887375 3.177197 0.000000 5.118267 5.458403 3.121967 2.078039 2.375028 1.089708 1.800879 4.786152 4.223493 1.789534 0.000000 1.088895 1.795692 2.430144 3.175886 3.885939 4.069555 4.721992 2.877680 2.048529 3.691791 4.798932 0.000000 1.089657 1.801003 3.118327 4.222707 4.785300 5.118519 5.459528 2.375415 2.077935 4.799915 6.032329 1.789676 0.000000 17.9100436 2.6102666 2.5268686 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= 74 RedAO= T EigKep= 1.47D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 78 78 78 78 78 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -231.869242683197 -231.869242683 1 2.303883013176e+02 -8.204966898630e+02 2.154681260610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=8181248. IVT= 38856 IEndB= 38856 NGot= 5502926848 MDV= 5499036293 LenX= 5499036293 LenY= 5499029768 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= 2775 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= 8.9300, EpsInf= 2.0283) 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= 5502926640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=8021403. 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= 2775 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= 2.40D-15 2.38D-09 XBig12= 1.60D+01 1.45D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.40D-15 2.38D-09 XBig12= 3.51D-01 1.44D-01. 39 vectors produced by pass 2 Test12= 2.40D-15 2.38D-09 XBig12= 1.55D-03 8.29D-03. 39 vectors produced by pass 3 Test12= 2.40D-15 2.38D-09 XBig12= 1.29D-06 1.97D-04. 37 vectors produced by pass 4 Test12= 2.40D-15 2.38D-09 XBig12= 6.40D-10 4.67D-06. 7 vectors produced by pass 5 Test12= 2.40D-15 2.38D-09 XBig12= 2.41D-13 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 200 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 35.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.253 -0.002 41.304 0.004 -1.366 31.513 36.678 0.001 40.741 0.003 -1.784 35.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.200S 2023-02-22T15:44:11.000 -1.10948 -0.75445 -0.74902 -0.65434 -0.58161 -0.56054 -0.50285 -0.49635 -0.49565 -0.44613 -0.42237 -0.38852 -0.36774 0.00052 0.04255 0.09474 0.09650 0.10709 0.12335 0.13635 0.14014 0.14095 0.14630 0.23657 0.46488 0.47198 0.48797 0.50468 0.52347 0.52599 0.67307 0.75484 0.75720 0.79224 0.80985 0.81549 0.85751 0.85970 0.87522 0.91228 0.92781 0.97256 0.98990 1.01106 1.07498 1.09928 1.27779 1.41763 1.42247 1.49160 1.49247 1.54813 1.62516 1.72093 1.92571 1.93082 2.01865 2.02543 2.03971 2.06953 2.22811 2.23701 2.25531 2.25620 2.32922 2.35752 2.61194 2.69960 2.80199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H O H C H H O H H H H -0.236624 0.206111 0.536795 -0.661732 0.488604 -0.236370 0.205712 0.489023 -0.661396 0.216926 0.217624 0.217311 0.218016 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 9 C O C O 0.404814 -0.173128 0.403892 0.364422 1.00000 1.13912808e+00 -5.47763051e-03 8.67119406e-04 3.32534153e+01 -2.25756717e-03 4.13035664e+01 3.77375702e-03 -1.36621801e+00 3.15131424e+01 -27.3692 -0.0002 0.0010 0.0011 3.1935 69.9989 77.9069 110.7929 132.3281 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 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 77.7091 110.2617 132.1329 167.3755 169.2951 473.0570 564.0968 600.0031 684.1321 977.9274 1018.6842 1044.9742 1100.8941 1185.1076 1189.4775 1324.1534 1402.5945 1493.7517 1499.0090 1510.1591 1511.9315 1519.1716 1519.9697 1539.0074 1705.1991 3099.4733 3099.9766 3196.5648 3197.4021 3217.4875 3217.9037 3701.1694 3703.3798 2.3663 2.0615 1.1221 2.8313 1.3309 1.1022 4.6980 1.2155 1.2318 5.5434 3.0800 1.1002 1.0841 1.2335 1.2707 1.3536 1.2293 1.1256 1.0771 1.0501 1.0576 1.0427 1.0800 1.0807 1.0557 1.0292 1.0291 1.1100 1.1101 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