Gaussian 09 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) def2TZVP RM062X def2TZVP FTS #p opt=(calcfc,ts,noeigentest,maxcyc=300,z-matrix,maxstep=7)scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) geom=connectivity def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc) temperature=373.15 nosymm 1.79165 1.39288 1.39164 1.38603 1.38729 1.38745 1.54615 1.83907 1.59765 1.82236 1.81837 1.90818 1.40025 1.39697 1.38908 1.38906 1.38785 1.08171 1.0851 1.08349 1.08336 1.0833 1.09245 1.08825 1.53275 1.53177 1.08231 1.08465 1.08342 1.08936 1.09305 1.09289 1.09272 1.08856 1.08211 1.08198 1.08938 1.69882 0.95866 1.49047 120.34757 119.35242 119.78711 119.63091 120.12917 112.87438 112.72928 80.27883 105.88772 117.2864 130.57107 122.29406 120.5137 121.42608 121.84377 119.86208 118.76719 119.00838 119.90483 120.04659 120.23505 105.32005 111.17609 103.97428 106.02653 119.90472 120.54567 120.26044 111.6526 109.72284 109.20955 108.57626 110.79047 119.84293 119.61263 112.16877 87.82731 114.52838 109.64692 -178.09541 -178.77742 178.61681 -0.02591 13.49872 70.67892 0.3643 -171.13331 -66.20646 -78.47608 -95.12487 85.63213 -179.17904 178.75453 0.59741 0.89686 -1.92842 -179.8904 -179.82759 179.68024 2.87801 118.55582 98.31914 42.9901 179.4624 1.80797 -2.46437 165.29707 -75.43788 70.49115 -144.1652 -25.25442 -179.36768 179.15949 -170.50098 -171.6671 -37.38064 88.15813 283.22926099999984 AuxInfo=1/0/N:7,18,5,6,16,17,26,27,3,4,14,15,11,12,2,13,39,8,1,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,19.4,20.5/rA:41P4C3C3C3C3C3C3OSi5HCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s39;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14539.inp" -scrdir="/scratch/" nprocshared=12 mem=23GB chk=T4a_Catphensil_m062xdef2tzvp_373tol.chk #p opt=(calcfc,ts,noeigentest,maxcyc=300,z-matrix,maxstep=7) scrf=(sol 1/5=1,6=300,8=7,10=4,11=1,14=-1,18=40,26=4,38=1,40=2,57=2,112=373150/1,3 2/12=2,15=1,17=6,18=5,29=3,40=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,8=3,13=1,36=1,38=5,53=13/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,6=300,8=7,10=4,11=1,14=-1,18=40,26=4/3(2) 2/15=1,29=3/2 99//99 2/15=1,29=3/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=13,74=-55,75=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,36=1,38=5,53=13/2,8 7/30=1/1,2,3,16 1/5=1,6=300,8=7,11=1,14=-1,18=40,26=4/3(-5) 2/15=1,29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7 99/9=1/99 Title Card Required 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 31 12 12 12 12 12 12 16 28 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 16 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 7.00e-02 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 47586 NPrTT= 146601 LenC2= 42139 LenP2D= 91749. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.75D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Search for a saddle point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000649 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.601027e-09 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0030356886 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 0.000000 1.791646 0.000000 2.769810 1.392884 0.000000 2.755184 1.391645 2.414776 0.000000 4.059126 2.404024 1.386026 2.783016 0.000000 4.049023 2.402145 2.779731 1.387295 2.407355 0.000000 4.563152 2.771788 2.402999 2.404562 1.389286 1.387450 0.000000 1.546146 2.784626 4.051757 3.097527 5.183077 4.479463 5.354556 0.000000 2.823125 3.531355 4.698529 3.581872 5.650781 4.767435 5.677724 1.839067 0.000000 2.171807 2.585999 3.443335 3.091987 4.449313 4.185800 4.754895 2.223154 1.597653 0.000000 1.822360 2.927377 3.569059 3.833454 4.800624 4.998447 5.399648 2.693369 4.406563 3.981393 0.000000 1.818370 3.041395 3.370959 4.265080 4.728994 5.401533 5.590244 2.876596 3.581499 2.545602 2.693501 0.000000 4.102794 3.978923 4.999910 3.525621 5.533987 4.255900 5.211741 3.404134 1.908182 2.445351 5.797609 4.960427 0.000000 5.236511 5.069177 6.155612 4.323315 6.551993 4.879146 5.988862 4.299871 2.908073 3.799944 6.795620 6.259064 1.400248 0.000000 4.439094 3.902551 4.581627 3.550661 4.896970 3.954972 4.613768 4.205629 2.880907 2.603255 6.214175 5.063614 1.396966 2.387414 0.000000 6.362253 5.895247 6.825238 5.006210 6.967610 5.207046 6.228471 5.577758 4.208918 4.846119 7.947314 7.366580 2.432807 1.389083 2.763401 0.000000 5.725326 4.930259 5.447909 4.361912 5.440489 4.358958 4.923569 5.509018 4.192320 3.976184 7.458763 6.379629 2.434874 2.770432 1.389063 2.398560 0.000000 6.574762 5.841076 6.521771 5.028261 6.475319 4.975512 5.746584 6.091923 4.725114 4.921275 8.244703 7.422751 2.817215 2.407788 2.403202 1.388754 1.387847 0.000000 5.435296 5.517892 6.731401 4.770608 7.234846 5.465977 6.678738 4.250030 3.014582 4.254709 6.834971 6.542284 2.142118 1.081713 3.368797 2.143235 3.852139 3.386110 0.000000 3.966335 3.416831 3.875822 3.435506 4.284577 3.894523 4.290865 4.078346 2.974661 2.105157 5.757346 4.315965 2.144560 3.374038 1.085100 3.848329 2.138939 3.381130 4.269380 0.000000 7.262252 6.822109 7.794791 5.837844 7.895037 5.979728 7.057793 6.362967 5.053571 5.846120 8.768065 8.343458 3.409758 2.145745 3.846873 1.083488 3.381638 2.145616 2.466961 4.931791 0.000000 6.241935 5.278664 5.527942 4.824693 5.337232 4.609936 4.880121 6.252229 5.026718 4.523228 7.961940 6.735410 3.410953 3.853770 2.147125 3.382790 1.083362 2.146491 4.935482 2.460024 4.279886 0.000000 7.589621 6.736095 7.314527 5.869388 7.106540 5.615494 6.285039 7.151944 5.808380 5.954774 9.241909 8.429106 3.900511 3.390705 3.387103 2.149071 2.147969 1.083296 4.281733 4.276353 2.475134 2.476494 0.000000 2.355762 3.777968 4.300809 4.826651 5.627484 6.038772 6.374258 2.834642 3.204829 2.482163 3.338503 1.092451 4.764194 6.018507 5.026334 7.195559 6.386052 7.356853 6.217630 4.373510 8.142077 6.829351 8.392583 0.000000 2.433188 3.050801 3.034221 4.306678 4.275042 5.253383 5.239527 3.574787 3.906353 2.528013 3.520325 1.088248 4.942500 6.316951 4.745972 7.283740 5.968285 7.139343 6.767165 3.840417 8.316210 6.166020 8.087348 1.754245 0.000000 2.649408 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0.30125 0.31244 0.31559 0.32463 0.33241 0.33900 0.34314 0.34779 0.35150 0.35469 0.36361 0.36644 0.37068 0.37546 0.38012 0.38851 0.39393 0.39923 0.40225 0.40280 0.40538 0.41214 0.42119 0.42439 0.42624 0.42786 0.43565 0.43705 0.44031 0.44361 0.44545 0.44689 0.45007 0.45106 0.45370 0.46007 0.46101 0.46733 0.46869 0.47291 0.47702 0.48431 0.48501 0.48954 0.50083 0.50266 0.50771 0.50806 0.51548 0.51866 0.52216 0.52627 0.53162 0.53368 0.53921 0.54077 0.54877 0.55459 0.55664 0.55867 0.57397 0.58159 0.58617 0.58983 0.59479 0.59887 0.60906 0.61359 0.61716 0.63162 0.64110 0.65301 0.66259 0.67008 0.67374 0.67858 0.68419 0.69717 0.69790 0.70527 0.70840 0.71795 0.73116 0.73405 0.73536 0.74479 0.74807 0.74857 0.76443 0.77261 0.77332 0.78203 0.78843 0.79036 0.79670 0.79727 0.80191 0.81068 0.81481 0.82483 0.82721 0.83200 0.84992 0.85467 0.86213 0.86724 0.86873 0.88073 0.88349 0.88998 0.89829 0.90803 0.91200 0.92008 0.92789 0.93099 0.93529 0.93903 0.95084 0.95107 0.96087 0.97180 0.97490 0.98183 0.98477 0.99643 1.00781 1.02079 1.03023 1.03960 1.04866 1.05340 1.06436 1.07259 1.07407 1.08871 1.09533 1.09694 1.10701 1.11242 1.11544 1.12207 1.12819 1.13141 1.14732 1.15137 1.15819 1.16098 1.16667 1.17282 1.18151 1.19022 1.19899 1.20584 1.20902 1.21824 1.22879 1.23191 1.24116 1.24668 1.25189 1.25713 1.26646 1.27411 1.27871 1.28869 1.29284 1.29361 1.30125 1.31538 1.32459 1.32648 1.33157 1.33293 1.34460 1.35013 1.35417 1.36585 1.38240 1.38832 1.40549 1.40818 1.43110 1.44365 1.44701 1.45502 1.46426 1.47556 1.48849 1.49271 1.50100 1.50381 1.50906 1.52327 1.52629 1.53413 1.54045 1.54446 1.55314 1.56347 1.57373 1.58255 1.58537 1.58970 1.59458 1.60206 1.60534 1.61154 1.61404 1.62604 1.63078 1.63642 1.64748 1.65264 1.66080 1.66371 1.67184 1.67319 1.68809 1.68996 1.70088 1.70779 1.71160 1.71968 1.73746 1.73859 1.74353 1.75001 1.75483 1.75950 1.76147 1.76436 1.77282 1.77340 1.77760 1.78271 1.79886 1.80378 1.80910 1.82218 1.82865 1.83669 1.84428 1.84859 1.85754 1.86797 1.87048 1.88473 1.90034 1.90520 1.92042 1.92419 1.93445 1.94161 1.94375 1.95656 1.97221 1.97967 1.99025 2.00033 2.00441 2.01119 2.02118 2.02870 2.03706 2.05556 2.06012 2.07066 2.08401 2.09530 2.09777 2.09943 2.11106 2.11556 2.11797 2.13262 2.13332 2.14018 2.15954 2.16402 2.17026 2.17672 2.18015 2.19623 2.20474 2.20959 2.21376 2.21882 2.23807 2.24229 2.25614 2.26664 2.26963 2.27886 2.28914 2.29752 2.29813 2.31108 2.32762 2.35499 2.36458 2.37666 2.38242 2.39058 2.40009 2.41038 2.42102 2.42708 2.43378 2.44884 2.45731 2.45858 2.46285 2.48187 2.48332 2.49581 2.51317 2.51698 2.52932 2.54252 2.54551 2.56005 2.56386 2.56794 2.58092 2.58566 2.58987 2.60328 2.61954 2.62117 2.62432 2.62714 2.64293 2.64757 2.65083 2.65198 2.65656 2.66333 2.66592 2.66857 2.67644 2.68108 2.68550 2.68978 2.69355 2.69814 2.70151 2.71229 2.71868 2.72073 2.72920 2.73148 2.73610 2.73919 2.74503 2.74946 2.76163 2.76692 2.77668 2.77769 2.78323 2.79360 2.79775 2.80241 2.81191 2.81653 2.82191 2.82456 2.84213 2.84889 2.86007 2.86847 2.86976 2.87890 2.88999 2.89215 2.89495 2.91243 2.92244 2.92618 2.93033 2.93856 2.94074 2.94944 2.95388 2.95964 2.98048 2.99358 3.00450 3.01242 3.02155 3.03413 3.04007 3.05405 3.06455 3.07837 3.09629 3.10099 3.10294 3.10884 3.11822 3.12473 3.12803 3.13737 3.14333 3.14627 3.15402 3.15682 3.16101 3.16642 3.17275 3.17964 3.18829 3.19493 3.19605 3.20583 3.21020 3.22431 3.22810 3.23554 3.24867 3.25460 3.26083 3.26929 3.26986 3.28048 3.28398 3.29978 3.30110 3.30796 3.31375 3.31710 3.32521 3.32768 3.34445 3.35245 3.36732 3.37373 3.37624 3.38038 3.39019 3.39428 3.40096 3.40994 3.41341 3.41867 3.42997 3.43407 3.44015 3.44471 3.45240 3.45580 3.46134 3.47535 3.48029 3.48157 3.48863 3.49671 3.50633 3.50901 3.51615 3.52286 3.53690 3.54434 3.54905 3.55263 3.55629 3.57049 3.57616 3.58175 3.58463 3.59535 3.60342 3.61919 3.64487 3.66104 3.66537 3.67758 3.69280 3.69422 3.71150 3.73776 3.74682 3.75625 3.75978 3.76805 3.78165 3.80882 3.83963 3.84420 3.86793 3.89751 3.90034 3.92342 3.93602 3.94546 3.95422 3.97637 3.98282 3.99803 4.01263 4.02854 4.03620 4.04991 4.05912 4.06584 4.08283 4.10314 4.10501 4.11765 4.12724 4.13822 4.14633 4.15959 4.16644 4.17049 4.17641 4.18087 4.18445 4.19446 4.19665 4.20370 4.22704 4.23981 4.25477 4.26619 4.26866 4.27993 4.28895 4.30294 4.32007 4.32831 4.34280 4.36249 4.36949 4.39214 4.39784 4.40711 4.53128 4.55173 4.57115 4.58289 4.59182 4.59846 4.62077 4.62146 4.62986 4.64055 4.65826 4.66600 4.66976 4.75359 4.80930 4.83301 4.84245 4.85324 4.86177 4.87484 4.90201 4.91561 5.11631 5.11874 5.13390 5.14519 5.18980 5.20630 5.22672 5.23542 5.24111 5.24857 5.27012 5.27216 5.28862 5.31082 5.33147 5.33547 5.34036 5.35109 5.44342 5.46667 5.48178 5.48773 5.50652 5.52345 5.59211 6.28315 6.46080 6.50485 6.54564 6.59094 6.60897 6.65732 6.69097 6.75649 6.77555 6.94410 7.05048 7.07208 7.12925 7.86944 8.05280 8.21793 11.75793 16.65245 22.11646 22.26450 22.48240 22.53520 22.62073 22.67412 22.69966 22.71422 22.72524 22.75430 22.82807 22.84319 22.88644 22.89393 23.23385 23.25891 43.87566 44.11790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P C C C C C C O Si H C C C C C C C C H H H H H H H C C H H H H H H H H H H H O H H 0.646332 -0.015380 -0.189938 -0.174165 -0.158310 -0.151493 -0.136215 -0.479342 0.431221 -0.202236 -0.382352 -0.440686 -0.107748 -0.157836 -0.156317 -0.169409 -0.179137 -0.136562 0.164524 0.155994 0.143224 0.141748 0.145597 0.211982 0.208327 -0.270535 -0.260236 0.161389 0.180212 0.213392 0.159047 0.171346 0.161895 0.194165 0.185657 0.159900 0.165587 0.164057 -0.602112 0.305698 -0.101287 0.00000 6.9864 -5.8222 0.9993 9.1491 -139.5072 -150.5327 -118.8763 12.5680 -1.7347 3.4626 -3.2018 -14.2273 17.4291 12.5680 -1.7347 3.4626 428.1895 -519.2613 -380.4142 170.3892 -181.1398 -132.2908 129.6444 -143.4946 -150.8852 -8.7358 -3975.9720 -4005.9830 -3749.7253 1552.4583 752.0772 1668.7948 -880.5055 802.4876 -851.6186 -1361.4645 -1268.5808 -1298.4961 -245.1296 224.6204 477.6639 0.000000 1.791635 0.000000 2.764829 1.392937 0.000000 2.760261 1.391354 2.414284 0.000000 4.055901 2.404387 1.385962 2.783042 0.000000 4.052481 2.401995 2.779157 1.387293 2.407250 0.000000 4.563435 2.772081 2.402756 2.404746 1.389273 1.387513 0.000000 1.546333 2.790133 4.056929 3.108079 5.191822 4.491816 5.366273 0.000000 2.824679 3.554765 4.745310 3.588988 5.704068 4.789061 5.720329 1.835956 0.000000 2.177409 2.593151 3.488431 3.057800 4.487451 4.163268 4.764215 2.223583 1.599122 0.000000 1.822359 2.924497 3.528709 3.862747 4.767969 5.018607 5.393623 2.694361 4.404533 3.987122 0.000000 1.818619 3.038971 3.375983 4.254431 4.729350 5.390149 5.583593 2.874769 3.569972 2.552342 2.694059 0.000000 4.106093 4.010677 5.080892 3.514040 5.627861 4.272348 5.279045 3.386541 1.907298 2.449526 5.795998 4.966007 0.000000 5.229641 5.096104 6.230368 4.318625 6.648294 4.909115 6.067706 4.270609 2.906356 3.802153 6.779201 6.256767 1.400183 0.000000 4.450021 3.932308 4.681042 3.507135 5.005089 3.933807 4.670025 4.193220 2.881024 2.609619 6.223358 5.086879 1.397137 2.387643 0.000000 6.354030 5.917629 6.906837 4.983411 7.073965 5.219725 6.307733 5.544915 4.207487 4.848746 7.928459 7.370868 2.432725 1.389124 2.763565 0.000000 5.731409 4.953500 5.550077 4.305334 5.558807 4.321675 4.981326 5.489448 4.192140 3.981624 7.461844 6.405632 2.434849 2.770488 1.389068 2.398563 0.000000 6.572118 5.861657 6.614553 4.982745 6.590697 4.957419 5.815942 6.063228 4.724289 4.925238 8.234577 7.439200 2.817150 2.407787 2.403348 1.388660 1.387939 0.000000 5.424038 5.544664 6.794641 4.785189 7.321843 5.515044 6.760906 4.219217 3.012730 4.255811 6.811421 6.529686 2.142302 1.081738 3.369168 2.143126 3.852218 3.386003 0.000000 3.987346 3.447356 3.981457 3.384108 4.387246 3.856030 4.328248 4.077114 2.975369 2.113150 5.780089 4.350549 2.144706 3.374207 1.085128 3.848500 2.139147 3.381386 4.269716 0.000000 7.249454 6.842261 7.871171 5.821000 7.999320 6.000621 7.140783 6.325974 5.051775 5.847951 8.741538 8.343023 3.409611 2.145649 3.847067 1.083518 3.381756 2.145674 2.466531 4.931988 0.000000 6.251999 5.298654 5.635306 4.755019 5.458515 4.547962 4.922970 6.236211 5.027047 4.529302 7.971456 6.770613 3.411059 3.853873 2.147199 3.382761 1.083408 2.146519 4.935608 2.460398 4.279974 0.000000 7.585420 6.752998 7.407262 5.817261 7.223343 5.587413 6.350457 7.121021 5.807592 5.958683 9.229293 8.447871 3.900465 3.390608 3.387350 2.148822 2.148247 1.083317 4.281427 4.276780 2.474966 2.476752 0.000000 2.356630 3.780060 4.316851 4.815926 5.639739 6.029910 6.375483 2.832373 3.187984 2.493473 3.335926 1.092522 4.765428 6.011578 5.047465 7.197001 6.411033 7.372033 6.198586 4.406189 8.138557 6.864396 8.410876 0.000000 2.434214 3.049708 3.058839 4.284370 4.288742 5.231764 5.232726 3.572107 3.896450 2.531483 3.523250 1.088293 4.956302 6.326580 4.778819 7.302673 6.007620 7.170929 6.766451 3.882500 8.331796 6.215217 8.122766 1.754884 0.000000 2.650748 4.067852 4.463155 5.175738 5.791590 6.355033 6.615389 3.454385 4.965617 4.505822 1.532753 2.468280 6.592340 7.662998 7.013997 8.885813 8.333741 9.187863 7.666433 6.458972 9.732086 8.814377 10.216944 2.922852 3.421120 0.000000 2.687458 3.905680 3.994983 5.207082 5.338941 6.294884 6.349934 3.815939 4.908074 4.044966 2.447927 1.535232 6.408233 7.646758 6.573731 8.793639 7.876929 8.899345 7.830599 5.834124 9.736949 8.215245 9.903877 2.186875 2.225217 1.531861 0.000000 5.645811 3.854438 3.382645 3.384719 2.144505 2.143744 1.082377 6.416346 6.686286 5.751086 6.427174 6.625948 6.049545 6.721495 5.329755 6.765049 5.388012 6.142017 7.462340 5.052605 7.532316 5.180613 6.509116 7.422168 6.212122 7.654044 7.367902 0.000000 2.906472 2.157226 1.084748 3.400086 2.140917 3.863888 3.383761 4.387918 5.157582 3.792149 3.422914 2.955286 5.744455 6.985777 5.351454 7.740694 6.303918 7.446315 7.521180 4.521371 8.736003 6.345655 8.264396 3.994585 2.557406 4.021713 3.309540 4.275075 0.000000 2.894613 2.151832 3.397167 1.083151 3.866140 2.145282 3.386140 2.668323 3.062172 3.048715 4.015115 4.540772 2.991036 3.580676 3.382254 4.372476 4.219690 4.654371 3.882297 3.538880 5.124336 4.887055 5.546783 4.899599 4.743590 5.329029 5.548131 4.278528 4.297653 0.000000 3.640895 4.874168 5.104694 5.979582 6.355705 7.075042 7.237708 4.459600 6.036713 5.570314 2.182783 3.438508 7.647166 8.694426 8.051812 9.908541 9.351124 10.208263 8.672853 7.478879 10.739170 9.803414 11.225431 3.930716 4.295074 1.089406 2.187625 8.232258 4.575405 6.181624 0.000000 2.964180 4.627880 5.240671 5.604599 6.595693 6.887490 7.312617 3.288228 4.713648 4.560693 2.163110 2.778981 6.497778 7.487384 7.093994 8.786328 8.454949 9.220027 7.367261 6.635115 9.582188 9.031568 10.280236 2.816650 3.842703 1.093164 2.161772 8.377432 4.891423 5.562323 1.761871 0.000000 3.130335 3.887057 3.609292 5.255843 4.842903 6.164781 5.994148 4.496199 5.605862 4.542041 2.753398 2.166779 6.913399 8.183562 6.905362 9.238733 8.126463 9.217982 8.460489 6.088453 10.209424 8.349537 10.173016 3.058607 2.446223 2.155098 1.093178 6.945586 2.737613 5.784733 2.465289 3.055260 0.000000 2.403554 2.851113 3.086581 3.837996 4.190393 4.768040 4.914942 3.536079 5.160698 4.521192 1.092682 3.194955 6.331941 7.336509 6.578881 8.376773 7.724946 8.554655 7.468499 6.068875 9.209142 8.125241 9.493068 4.053474 3.785182 2.169924 2.794996 5.883889 2.931579 4.228520 2.462096 3.062976 2.656342 0.000000 2.431609 3.458240 4.270627 4.064805 5.395225 5.233214 5.802957 2.727657 4.559901 4.494953 1.088590 3.608124 5.944331 6.742692 6.558400 7.915948 7.764470 8.376498 6.626296 6.280716 8.628418 8.375663 9.368595 4.066176 4.489035 2.219347 3.428075 6.808833 4.348807 3.985022 2.673459 2.482345 3.808318 1.768888 0.000000 4.905844 3.385098 2.141062 3.865162 1.082124 3.388530 2.148125 6.153156 6.659511 5.338616 5.474083 5.310675 6.584127 7.635281 5.845419 8.000064 6.313762 7.404612 8.349687 5.141958 8.936076 6.061500 7.966049 6.271319 4.751930 6.353069 5.764537 2.472812 2.460391 4.948246 6.811581 7.238493 5.100904 4.780871 6.180656 0.000000 4.899443 3.381131 3.861177 2.139220 3.389269 1.082047 2.147333 5.077197 5.217380 4.844742 5.859717 6.330664 4.407021 4.741123 4.132550 4.835463 4.249386 4.605188 5.328702 4.312659 5.477550 4.524578 5.109198 6.884395 6.207011 7.248390 7.280613 2.473611 4.945907 2.463239 7.974926 7.706365 7.204704 5.664017 5.928548 4.284450 0.000000 3.630910 4.920234 4.970034 6.215522 6.291867 7.313168 7.345751 4.575504 5.488476 4.682977 3.423037 2.177352 7.063290 8.314021 7.233929 9.486527 8.553124 9.596759 8.473076 6.465410 10.433796 8.875271 10.609289 2.424720 2.729114 2.189007 1.089314 8.351511 4.207533 6.516436 2.605331 2.478716 1.758911 3.821778 4.311003 6.643901 8.297413 0.000000 3.921872 4.730750 6.061569 4.461856 6.966472 5.635015 6.783382 2.457118 1.699319 3.274970 5.096560 4.917874 2.638622 2.816399 3.982612 4.192046 5.055555 5.142422 2.288432 4.410440 4.728891 6.049041 6.177248 4.458116 5.443268 5.715855 6.037289 7.706567 6.553947 3.595322 6.706691 5.251495 6.823877 5.955313 4.886737 7.989665 5.825508 6.595438 0.000000 3.933121 5.003583 6.340404 4.867662 7.344441 6.122761 7.250008 2.397409 2.271676 3.742554 4.805115 4.910649 3.547022 3.752413 4.849832 5.115918 5.973258 6.086063 3.136966 5.172641 5.596171 6.946569 7.118029 4.418989 5.600403 5.320048 5.834757 8.213968 6.747793 4.012350 6.247273 4.733315 6.687756 5.748614 4.472738 8.359385 6.369140 6.349580 0.958619 0.000000 3.529537 4.595522 5.602261 4.914345 6.674729 6.111723 6.892629 2.736121 1.491071 2.203449 4.991489 3.552995 2.935408 3.881282 3.705435 5.129435 4.996371 5.595949 3.923552 3.619509 5.947688 5.740766 6.653917 2.771096 3.877388 5.108655 4.854487 7.870288 5.771518 4.509937 6.178714 4.674116 5.697251 5.847642 5.264970 7.526574 6.616808 5.146306 2.445590 2.767781 0.000000 0.4279657 0.2284018 0.1699469 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 847 847 MxSgAt= 41 MxSgA2= 41. def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030342122 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030329853 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030249398 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030300150 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030282547 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030274909 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030262390 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030256201 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030254565 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030251903 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F Grimme-D3 -0.0030252784 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 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= 47586 NPrTT= 146601 LenC2= 42101 LenP2D= 91666. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 758 RedAO= T EigKep= 6.66D-06 NBF= 758 NBsUse= 758 1.00D-06 EigRej= -1.00D+00 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1403.00088748632 -1403.33352814457 -0.332640658246 -1403.66575483805 -0.332226693480 -1403.67688985868 -0.011135020631 -1403.67964281661 -0.002752957932 -1403.67978965835 -0.000146841740 -1403.67980161544 -0.000011957088 -1403.67980250174 -0.000000886300 -1403.67980258525 -0.000000083509 -1403.67980259308 -0.000000007836 -1403.67980259476 -0.000000001673 -1403.67980259489 -0.000000000134 -1403.67980259487 0.000000000018 -1403.67980259 13 1.398707209869e+03 -7.089383958522e+03 2.392189797982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. 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= 3087006572 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 1.11D-01 1.22D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.25D-02 3.50D-02. 120 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.96D-04 3.08D-03. 120 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.00D-05 2.74D-04. 120 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 8.63D-08 2.82D-05. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 5.67D-10 1.58D-06. 107 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 2.99D-12 1.18D-07. 23 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.32D-14 6.08D-09. 11 vectors produced by pass 8 Test12= 5.48D-14 1.00D-09 XBig12= 4.96D-15 5.92D-09. 6 vectors produced by pass 9 Test12= 5.48D-14 1.00D-09 XBig12= 6.29D-15 6.06D-09. 6 vectors produced by pass 10 Test12= 5.48D-14 1.00D-09 XBig12= 2.85D-14 1.12D-08. 6 vectors produced by pass 11 Test12= 5.48D-14 1.00D-09 XBig12= 1.77D-14 1.06D-08. 1 vectors produced by pass 12 Test12= 5.48D-14 1.00D-09 XBig12= 1.20D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 880 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 321.017 -9.913 235.325 -3.285 23.349 316.039 2.74866694e+00 -2.29062004e+00 3.93151710e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 15 6 6 6 6 6 6 8 14 1 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 1 1 1 1 1 1 1 1 1 1 8 1 1 0.000007296 -0.000086368 0.000036355 0.000026865 -0.000085012 -0.000067970 -0.000111116 -0.000045050 -0.000099485 0.000017575 0.000118321 -0.000031500 -0.000005912 -0.000122785 -0.000044509 0.000067960 0.000140623 0.000042974 -0.000022154 0.000069965 -0.000021033 0.000073089 -0.000001163 -0.000017710 -0.000023303 -0.000136852 0.000144687 -0.000025051 -0.000085625 -0.000029776 0.000047270 -0.000026335 -0.000071737 -0.000071466 0.000127224 0.000082324 -0.000022633 0.000108261 -0.000074669 -0.000008037 -0.000044369 0.000096046 -0.000043621 -0.000059312 0.000068679 0.000047033 0.000002485 -0.000077509 0.000030648 -0.000056630 -0.000079574 0.000051408 0.000011922 0.000095634 0.000048597 0.000021886 -0.000038520 0.000036221 0.000040864 0.000009746 -0.000021420 -0.000011477 -0.000024553 -0.000018852 -0.000018371 0.000034747 -0.000064822 -0.000042602 -0.000010161 0.000038848 -0.000037518 -0.000031849 0.000008766 0.000097853 -0.000147766 -0.000009351 -0.000013896 -0.000114585 -0.000050410 0.000044692 0.000000473 0.000052072 -0.000035172 0.000038925 -0.000012050 -0.000009365 0.000221254 0.000019201 0.000038969 0.000047327 0.000009795 -0.000002502 0.000059643 0.000006891 0.000002540 -0.000098978 0.000102084 -0.000042485 -0.000026743 -0.000002335 0.000117278 0.000081146 0.000008406 -0.000034983 0.000077445 0.000030519 -0.000005644 -0.000014018 -0.000065030 0.000002098 -0.000043281 0.000008818 -0.000042718 0.000070183 -0.000070101 -0.000000813 -0.000007230 0.000007483 0.000078638 -0.000043511 -0.000099182 0.000023429 0.000009076 0.000221254 0.000063203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1403.67988503524 -1403.67988909631 -0.000004061072 -1403.67988935494 -0.000000258627 -1403.67988936806 -0.000000013114 -1403.67988937420 -0.000000006140 -1403.67988937469 -0.000000000494 -1403.67988937474 -0.000000000046 -1403.67988937 7 1.398706919784e+03 -7.086724137214e+03 2.390846095147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2229960 IEndB= 2229960 NGot= 3087007744 MDV= 3085519031 LenX= 3085519031 LenY= 3084782009 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT494026S 2018-02-10T02:54:59.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 26 27 39 P C C C C C C O Si C C C C C C C C C C O 0.646332 -0.015380 -0.009726 0.039227 0.001591 0.014094 0.025174 -0.479342 0.127698 -0.002529 -0.020377 -0.107748 0.006688 -0.000323 -0.026185 -0.037389 0.009035 0.059859 0.065715 -0.296414 0.00000 -10.56593 -10.56029 -10.55957 -10.55778 -10.55663 -10.55638 -10.55565 -10.55412 -10.55370 -10.52595 -10.52223 -10.52104 -10.51937 -10.51630 -10.50185 -6.93058 -5.53355 -5.04717 -5.04665 -5.04648 -3.84671 -3.84464 -3.84383 -1.14929 -1.06603 -0.98298 -0.94908 -0.93787 -0.87164 -0.86243 -0.83776 -0.82148 -0.81822 -0.79306 -0.71219 -0.70627 -0.68248 -0.66562 -0.66445 -0.65222 -0.62263 -0.59907 -0.57887 -0.56978 -0.55928 -0.54272 -0.53874 -0.53332 -0.51972 -0.51269 -0.50620 -0.50097 -0.48942 -0.48184 -0.46604 -0.46362 -0.45578 -0.44921 -0.44425 -0.43777 -0.43406 -0.42536 -0.42138 -0.41975 -0.41236 -0.39150 -0.38533 -0.38398 -0.37039 -0.36487 -0.32947 -0.32720 -0.32331 -0.29184 -0.28882 -0.27536 -0.01195 0.00204 0.02403 0.04037 0.04814 0.05240 0.07306 0.07384 0.08890 0.09278 0.09941 0.10286 0.10395 0.11129 0.11719 0.11979 0.12233 0.12628 0.13030 0.13548 0.13976 0.14419 0.14858 0.15254 0.16187 0.16918 0.17312 0.17926 0.17986 0.18461 0.19064 0.19384 0.19687 0.20171 0.20680 0.21425 0.22178 0.22798 0.22839 0.23605 0.23969 0.24490 0.24887 0.24978 0.25565 0.25966 0.26689 0.26802 0.27018 0.27328 0.27669 0.28703 0.29038 0.29487 0.29960 0.29963 0.31159 0.31607 0.32443 0.33131 0.34056 0.34286 0.34660 0.35268 0.35430 0.36336 0.36559 0.37057 0.37529 0.38084 0.38668 0.39440 0.39863 0.40247 0.40330 0.40533 0.41344 0.42234 0.42361 0.42696 0.42779 0.43594 0.43706 0.43962 0.44438 0.44591 0.44636 0.44863 0.45196 0.45395 0.45982 0.46150 0.46722 0.46899 0.47330 0.47809 0.48390 0.48756 0.49220 0.49870 0.50284 0.50754 0.50861 0.51529 0.52082 0.52215 0.52611 0.53160 0.53571 0.53849 0.54232 0.54989 0.55375 0.55589 0.55826 0.57300 0.58322 0.58789 0.58879 0.59497 0.59989 0.60825 0.61354 0.61663 0.63218 0.64201 0.65192 0.66373 0.67042 0.67496 0.68133 0.68185 0.69474 0.69712 0.70263 0.71091 0.71753 0.72940 0.73282 0.73653 0.74482 0.74811 0.75061 0.76424 0.77202 0.77285 0.78287 0.78692 0.79263 0.79614 0.79989 0.80177 0.81102 0.81645 0.82656 0.82766 0.83320 0.84813 0.85419 0.86334 0.86732 0.86896 0.88076 0.88215 0.88999 0.89697 0.90723 0.91252 0.92134 0.92715 0.93143 0.93350 0.93819 0.95072 0.95366 0.96368 0.97253 0.97529 0.97814 0.98330 0.99783 1.00498 1.01510 1.02955 1.03794 1.04704 1.05427 1.06530 1.07110 1.07465 1.09068 1.09497 1.09682 1.10486 1.11092 1.11646 1.12126 1.12967 1.13144 1.14819 1.15182 1.15680 1.16079 1.16527 1.17328 1.18212 1.18688 1.19821 1.20317 1.20641 1.21556 1.22773 1.23267 1.24141 1.24570 1.25107 1.25758 1.26805 1.27443 1.27831 1.29006 1.29130 1.29290 1.30163 1.31687 1.32407 1.32648 1.33317 1.33476 1.34413 1.34938 1.35316 1.36621 1.38096 1.38895 1.40438 1.40926 1.43202 1.44280 1.44835 1.45332 1.46417 1.47534 1.48743 1.49290 1.50049 1.50528 1.51025 1.52241 1.52489 1.53273 1.54134 1.54418 1.55489 1.56445 1.57446 1.58235 1.58816 1.59106 1.59261 1.60199 1.60605 1.61025 1.61439 1.62406 1.63129 1.63850 1.64778 1.65247 1.65985 1.66452 1.67226 1.67578 1.68727 1.68995 1.70082 1.70875 1.71165 1.72065 1.73629 1.73873 1.74270 1.74797 1.75498 1.75902 1.76195 1.76545 1.77202 1.77407 1.77779 1.78193 1.80012 1.80192 1.80957 1.82324 1.82927 1.83636 1.84536 1.84860 1.85759 1.86760 1.86902 1.88607 1.89808 1.90340 1.92250 1.92452 1.93444 1.93836 1.94255 1.95864 1.97135 1.97872 1.99038 1.99960 2.00357 2.00906 2.02153 2.03109 2.03420 2.05597 2.05949 2.07156 2.08326 2.09619 2.09793 2.10213 2.11022 2.11581 2.11791 2.13141 2.13301 2.13954 2.15781 2.16255 2.17043 2.17728 2.18116 2.19785 2.20418 2.20851 2.21638 2.21957 2.23762 2.24064 2.25591 2.26418 2.27081 2.27642 2.29032 2.29784 2.29928 2.31175 2.32822 2.35327 2.36502 2.37605 2.38186 2.38917 2.40059 2.41199 2.42137 2.42743 2.43351 2.44794 2.45693 2.45844 2.46233 2.48071 2.48560 2.49425 2.51397 2.51660 2.52828 2.54194 2.54627 2.56074 2.56331 2.56892 2.58071 2.58550 2.59189 2.60397 2.61870 2.62097 2.62350 2.62716 2.64108 2.64772 2.64960 2.65181 2.65643 2.66347 2.66578 2.66700 2.67569 2.68008 2.68508 2.68900 2.69391 2.69803 2.70193 2.71033 2.71768 2.72196 2.72912 2.73118 2.73618 2.73995 2.74567 2.74965 2.76126 2.76700 2.77585 2.77698 2.78183 2.79172 2.79741 2.80245 2.81293 2.81826 2.82089 2.82494 2.84401 2.84772 2.85971 2.86613 2.86901 2.87874 2.88850 2.89216 2.89412 2.91101 2.92180 2.92375 2.93167 2.93832 2.94106 2.94857 2.95116 2.95898 2.98184 2.99237 3.00442 3.01272 3.02174 3.03276 3.03931 3.05504 3.06465 3.07589 3.09607 3.10260 3.10313 3.10892 3.11885 3.12240 3.12650 3.13593 3.14056 3.14787 3.15453 3.15764 3.16075 3.16723 3.17124 3.18047 3.18812 3.19447 3.19777 3.20353 3.21095 3.22418 3.22887 3.23782 3.24811 3.25482 3.26167 3.26801 3.27086 3.27975 3.28447 3.29902 3.30126 3.30739 3.31312 3.31720 3.32379 3.32864 3.34411 3.35390 3.36464 3.37480 3.37771 3.38118 3.39229 3.39448 3.39899 3.40783 3.41293 3.41908 3.42747 3.43456 3.43929 3.44540 3.45154 3.45547 3.46266 3.47421 3.47855 3.48413 3.48964 3.49344 3.50594 3.51102 3.51688 3.52312 3.53726 3.54304 3.54803 3.55338 3.55681 3.56988 3.57508 3.58028 3.58383 3.59572 3.60198 3.61950 3.64401 3.66014 3.66350 3.67577 3.69351 3.69424 3.71193 3.73697 3.74603 3.75696 3.76123 3.76889 3.78223 3.81143 3.83781 3.84650 3.86795 3.89737 3.90008 3.92371 3.93479 3.94517 3.95434 3.97542 3.98378 3.99723 4.01282 4.02973 4.03733 4.04965 4.05922 4.06589 4.08136 4.10408 4.10629 4.11622 4.12695 4.13897 4.14725 4.15908 4.16665 4.17061 4.17485 4.18075 4.18573 4.19372 4.19835 4.20340 4.22625 4.23924 4.25517 4.26574 4.26925 4.28044 4.28859 4.30264 4.32226 4.32696 4.34232 4.36459 4.36991 4.39168 4.39790 4.40747 4.53097 4.55003 4.57224 4.58424 4.59079 4.59910 4.62051 4.62196 4.63103 4.64138 4.65957 4.66543 4.66935 4.75347 4.80947 4.83238 4.84357 4.85283 4.86106 4.87645 4.90243 4.91502 5.11587 5.11904 5.13404 5.14475 5.18935 5.20492 5.22611 5.23413 5.24250 5.24984 5.26958 5.27225 5.28928 5.30922 5.33111 5.33444 5.34000 5.34886 5.44422 5.46693 5.48056 5.48691 5.50727 5.52476 5.59279 6.28371 6.46370 6.50593 6.54688 6.58855 6.60889 6.65510 6.69147 6.75644 6.77714 6.94524 7.05188 7.07223 7.12969 7.86522 8.05114 8.21880 11.76099 16.65349 22.11729 22.26403 22.48161 22.53244 22.62181 22.67399 22.69954 22.71508 22.72492 22.75506 22.82801 22.84490 22.88397 22.89374 23.23348 23.25887 43.87984 44.11778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P C C C C C C O Si H C C C C C C C C H H H H H H H C C H H H H H H H H H H H O H H 0.652535 -0.009497 -0.191536 -0.179292 -0.160775 -0.152559 -0.135375 -0.477203 0.431348 -0.201986 -0.386168 -0.437181 -0.121788 -0.154760 -0.151168 -0.169027 -0.180060 -0.136557 0.164852 0.157793 0.143448 0.142193 0.145852 0.210919 0.209063 -0.268866 -0.264816 0.161536 0.179986 0.214335 0.159146 0.171130 0.162551 0.195270 0.186016 0.160063 0.165992 0.164317 -0.603124 0.305163 -0.101772 0.00000 2.87865010e+00 -2.14703348e+00 4.44504795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3168 -5.4572 1.1298 9.1975 -140.8953 -149.2574 -118.7453 12.5949 -2.3678 3.6929 -4.5960 -12.9581 17.5541 12.5949 -2.3678 3.6929 462.3538 -488.4316 -369.7960 180.6640 -175.2703 -126.0859 138.7758 -135.8288 -147.5695 -10.4181 -4402.0161 -3605.2658 -3686.9885 1570.0761 764.4225 1681.7245 -800.3279 827.7860 -767.6074 -1387.5091 -1327.2850 -1234.1375 -212.2256 236.9195 478.3802 GINC-KIMIK2139 MFIANCHINI 2018-02-10T00:00:00.000+01:00 1 Title Card Required 0 1 B1=1.79163494 B2=1.39293684 B3=1.39135367 B4=1.38596172 B5=1.38729259 B6=1.38751285 B7=1.54633257 B8=1.83595556 B9=1.59912243 B10=1.82235915 B11=1.81861933 B12=1.90729771 B13=1.40018255 B14=1.3971367 B15=1.38912364 B16=1.38906782 B17=1.3879394 B18=1.08173789 B19=1.08512766 B20=1.08351795 B21=1.0834082 B22=1.08331747 B23=1.0925217 B24=1.08829278 B25=1.53275288 B26=1.53186139 B27=1.08237685 B28=1.0847477 B29=1.08315138 B30=1.08940601 B31=1.09316431 B32=1.09317847 B33=1.09268246 B34=1.08859032 B35=1.08212378 B36=1.08204748 B37=1.08931386 B38=1.69931876 B39=0.95861929 B40=1.49107076 A1=119.9790462 A2=119.74051668 A3=119.81779876 A4=119.63940052 A5=120.14006688 A6=113.21053755 A7=112.98205176 A8=80.35678477 A9=105.93619647 A10=117.14139232 A11=129.55741923 A12=122.23100445 A13=120.56979901 A14=121.42103617 A15=121.82856643 A16=119.86715943 A17=118.78776045 A18=119.00555371 A19=119.89005339 A20=120.04958904 A21=120.25187835 A22=105.36215958 A23=111.23404861 A24=104.04923123 A25=106.02589662 A26=119.93603819 A27=120.56401246 A28=120.31333524 A29=111.58195223 A30=109.79203419 A31=109.22479796 A32=108.47650956 A33=110.76561712 A34=119.83431751 A35=119.55447532 A36=112.15473715 A37=87.9703895 A38=114.55425293 A39=110.22007376 D1=-177.96192115 D2=-178.666328 D3=178.55871119 D4=-0.10711181 D5=10.61569634 D6=71.69262505 D7=-1.11264036 D8=-170.09235993 D9=-65.17758244 D10=-80.60502944 D11=-93.65997114 D12=86.46954657 D13=-179.87332673 D14=179.39574988 D15=0.63339247 D16=0.2422836 D17=-1.39342398 D18=-179.83977747 D19=-179.88078497 D20=179.55728916 D21=2.46644488 D22=118.25346902 D23=98.47625256 D24=42.77337687 D25=179.58689514 D26=1.79723926 D27=-2.45965473 D28=165.01068793 D29=-75.71561826 D30=70.53166149 D31=-144.02574881 D32=-25.197878 D33=-179.44199083 D34=179.17604936 D35=-170.52793035 D36=-173.94117358 D37=-38.3033861 D38=86.27088907 Version=EM64L-G09RevD.01 HF=-1403.6798894 RMSD=6.257e-09 RMSF=1.579e-05 Dipole=2.8786501,-2.1470335,0.4445048 Quadrupole=-3.4170041,-9.6340142,13.0510183,9.3639674,-1.760399,2.7455582 PG=C01 [X(C16H21O2P1Si1)] @ 1 B1 2 B2 1 A1 2 B3 1 A2 3 D1 0 3 B4 2 A3 1 D2 0 4 B5 2 A4 1 D3 0 6 B6 4 A5 2 D4 0 1 B7 2 A6 4 D5 0 8 B8 1 A7 2 D6 0 9 B9 8 A8 1 D7 0 1 B10 8 A9 9 D8 0 1 B11 8 A10 9 D9 0 9 B12 8 A11 1 D10 0 13 B13 9 A12 8 D11 0 13 B14 9 A13 8 D12 0 14 B15 13 A14 9 D13 0 15 B16 13 A15 9 D14 0 17 B17 15 A16 13 D15 0 14 B18 13 A17 9 D16 0 15 B19 13 A18 9 D17 0 16 B20 14 A19 13 D18 0 17 B21 15 A20 13 D19 0 18 B22 17 A21 15 D20 0 12 B23 1 A22 8 D21 0 12 B24 1 A23 8 D22 0 11 B25 1 A24 8 D23 0 26 B26 11 A25 1 D24 0 7 B27 6 A26 4 D25 0 3 B28 2 A27 1 D26 0 4 B29 2 A28 1 D27 0 26 B30 11 A29 1 D28 0 26 B31 11 A30 1 D29 0 27 B32 26 A31 11 D30 0 11 B33 1 A32 8 D31 0 11 B34 1 A33 8 D32 0 5 B35 3 A34 2 D33 0 6 B36 4 A35 2 D34 0 27 B37 26 A36 11 D35 0 9 B38 8 A37 1 D36 0 39 B39 9 A38 8 D37 0 9 B40 8 A39 1 D38 0