Gaussian 16 15-Jan-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 93 93 (5D, 7F) def2TZVP RwB97XD def2TZVP SP #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp spscrf(smd,solvent=1,4-dioxane) guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704.0176830000001 AuxInfo=1/0/N:1;2;3;4;7;8;9;10;12;13;18;19;20;21;23;24;28;29;30;31;32;34;39;43;48;51;53;58;63;64;65;66;68;70;78;82;86;90;62;47;52;57;74;76;77;17;38;75;5;6;11;14;15;16;22;25;26;27;33;35;36;37;40;41;42;44;45;46;49;50;54;55;56;59;60;61;67;69;71;72;73;79;80;81;83;84;85;87;88;89;91;92;93/rA:93nC0C0C0C0H0H0C0C0C0C0H0C0C0H0H0H0P0C0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0C0H0H0H0P0C0H0H0H0C0H0H0H0O0C0H0H0C0O0C0H0H0H0O0C0H0H0H0NiC0C0C0C0H0C0H0C0H0H0H0O0P0O0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7604,.6023,-2.2289;3.096,1.0711,.1281;3.8198,-.2285,-.2124;3.9083,-.3962,-1.7272;4.8407,-.1751,.1949;3.3133,-1.0907,.2312;.5152,2.4927,-.2278;1.2267,3.6998,-.1325;-.8855,2.5296,-.0832;.564,4.8977,.1218;2.311,3.6917,-.24;-1.5412,3.7351,.1871;-.8198,4.9197,.2898;1.1402,5.822,.2027;-2.6255,3.7374,.3249;-1.3356,5.8579,.5047;-1.7698,.9358,-.2237;-3.1942,1.1159,.9131;-4.4998,1.1626,.409;-2.9751,1.1781,2.3071;-5.5959,1.2701,1.2606;-4.6664,1.1181,-.669;-4.0924,1.301,3.1406;-5.3889,1.3415,2.6346;-6.6058,1.3039,.8469;-3.9354,1.3584,4.2209;-6.237,1.4314,3.3171;-2.5127,.9942,-1.9056;-2.996,-.1968,-2.4904;-2.5573,2.1891,-2.6353;-3.5049,-.1371,-3.7927;-3.0622,2.2242,-3.9324;-2.1801,3.1122,-2.1938;-3.5369,1.053,-4.5145;-3.8808,-1.0551,-4.2517;-3.0826,3.1669,-4.4829;-3.9346,1.063,-5.5317;1.2994,.8203,-.397;3.2021,1.4266,1.5976;4.2606,1.5899,1.8494;2.6418,2.3412,1.838;2.816,.594,2.2009;.5591,.2768,-3.0898;.9071,.0228,-4.102;.013,-.5854,-2.6818;-.1267,1.1317,-3.1545;2.6155,-.5268,-2.2937;2.5177,1.8346,-2.7207;2.7128,1.7163,-3.7978;1.9275,2.7501,-2.5764;3.8711,1.9311,-2.0059;3.7015,2.1308,-.6132;4.724,3.0768,-2.4993;5.6723,3.0788,-1.9462;4.9316,2.9535,-3.5702;4.207,4.0322,-2.3356;4.5665,.7383,-2.2584;4.6889,-1.6158,-2.149;4.7188,-1.6597,-3.2458;5.7132,-1.556,-1.7591;4.1996,-2.5138,-1.7541;-.2005,-.6332,.3906;.9666,-2.1309,1.1279;1.8725,-1.8358,2.2218;1.5402,-2.9734,.0934;3.097,-2.4763,2.3524;1.5399,-1.1479,3.0049;2.7616,-3.5939,.2591;.9565,-3.1826,-.8082;3.5631,-3.3866,1.3976;3.7209,-2.2357,3.2198;3.1163,-4.2606,-.5338;4.5259,-3.8862,1.5108;-1.6847,-1.724,.9944;-.8139,-2.7069,1.8039;-1.5516,-4.1711,1.8279;-.955,-2.2116,3.3666;-2.9634,-4.2631,1.9462;-3.3102,-3.8415,2.9039;-3.4643,-3.7269,1.1256;-3.2284,-5.3276,1.9027;-.4222,-3.0224,4.3993;-.9918,-3.9602,4.4983;.6373,-3.2635,4.2149;-.5013,-2.4532,5.3348;-1.6104,1.0845,2.9378;-.8197,1.5429,2.3284;-1.6039,1.5854,3.9161;-1.3472,.0275,3.1014;-2.9577,-1.5157,-1.7688;-1.9278,-1.9027,-1.7106;-3.2993,-1.4394,-.7274;-3.5709,-2.2638,-2.2891; g16 Output=NiOPOMe2Ph_PAdDPi1_09_opt_r_re_56ts_rcfcmes1_s.log nprocshared=20 mem=90GB oldchk=NiOPOMe2Ph_PAdDPi1_09_opt_r_re_56ts_rcfcmes1 chk=NiOPOMe2Ph_PAdDPi1_09_opt_r_re_56ts_rcfcmes1_s #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp sp scrf( 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=31,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=31/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 NiOPOMe2Ph_PAdDPi2_07_opt_re_ts Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 12 12 12 12 1 1 12 12 12 12 1 12 12 1 1 1 31 12 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 12 1 1 1 31 12 1 1 1 12 1 1 1 16 12 1 1 12 16 12 1 1 1 16 12 1 1 1 58 12 12 12 12 1 12 1 12 1 1 1 16 31 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 25.4800000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 12.9400000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 93 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Grimme-D2 -0.1199759301 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0.0773984 0.0637123 0.0484312 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= 1956 1956 1956 1956 1956 MxSgAt= 93 MxSgA2= 93. 1 Closed 1 1 1 -4458.08506963952 -4458.34770448537 -0.262634845851 -4459.15687297424 -0.809168488879 -4459.15841201022 -0.001539035979 -4459.16198902944 -0.003577019215 -4459.16209031396 -0.000101284517 -4459.16211894582 -0.000028631861 -4459.16212179253 -0.000002846713 -4459.16212250676 -0.000000714228 -4459.16212264362 -0.000000136859 -4459.16212268590 -0.000000042286 -4459.16212270256 -0.000000016658 -4459.16212270753 -0.000000004966 -4459.16212270983 -0.000000002301 -4459.16212271064 -0.000000000817 -4459.16212271074 -0.000000000091 -4459.16212271065 0.000000000084 -4459.16212271 17 4.444479551539e+03 -2.842346891719e+04 1.057242547742e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12071281298 LenY= 12067150242 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. Fock matrices will be formed incrementally for 20 cycles. PT112706.900S 2025-01-15T10:46:17.000 -31.29308 -31.28889 -31.26808 -19.26330 -19.26090 -19.25928 -19.25854 -19.25561 -19.21799 -10.39230 -10.38516 -10.35783 -10.35594 -10.32435 -10.32338 -10.31714 -10.31310 -10.30945 -10.30647 -10.30576 -10.30490 -10.30415 -10.30324 -10.30256 -10.30116 -10.29838 -10.29739 -10.29677 -10.29351 -10.29331 -10.29186 -10.29141 -10.28803 -10.28667 -10.28558 -10.27467 -10.27425 -10.27317 -10.27247 -10.27145 -10.27015 -10.26286 -10.25812 -10.25681 -10.24394 -10.24113 -10.23298 -6.72528 -6.68622 -6.68130 -4.87418 -4.87256 -4.86951 -4.83335 -4.83294 -4.82930 -4.82857 -4.82753 -4.82460 -4.07255 -2.66907 -2.66320 -2.62756 -1.20609 -1.15586 -1.14911 -1.11329 -1.10751 -1.06243 -0.97812 -0.96835 -0.96231 -0.93593 -0.91389 -0.89830 -0.88618 -0.87714 -0.87109 -0.86205 -0.85199 -0.84604 -0.84477 -0.83760 -0.81277 -0.80653 -0.80073 -0.79316 -0.79212 -0.78606 -0.78047 -0.77686 -0.75926 -0.75355 -0.71429 -0.70986 -0.70675 -0.70111 -0.69063 -0.68496 -0.67942 -0.67681 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1.48789 1.48990 1.49117 1.49621 1.50051 1.50622 1.50756 1.50865 1.51462 1.51634 1.52296 1.52593 1.52870 1.53162 1.53392 1.53796 1.54097 1.54465 1.55056 1.55189 1.55671 1.55819 1.56290 1.56557 1.56860 1.57553 1.57993 1.58149 1.58520 1.59133 1.59505 1.59869 1.59986 1.60044 1.60822 1.61034 1.61340 1.61563 1.62009 1.62126 1.62495 1.62572 1.62778 1.63182 1.63440 1.64169 1.64333 1.64432 1.64885 1.65188 1.65526 1.65830 1.66161 1.66274 1.66662 1.66892 1.67310 1.67364 1.67709 1.67903 1.68053 1.68459 1.68728 1.69092 1.69443 1.69539 1.69988 1.70062 1.70558 1.70661 1.71056 1.71445 1.71685 1.71879 1.72069 1.72356 1.72523 1.72933 1.73162 1.73323 1.73572 1.73809 1.73936 1.74313 1.74919 1.75299 1.75789 1.76106 1.76304 1.76350 1.76499 1.76908 1.77147 1.77302 1.77624 1.78262 1.78558 1.78622 1.78758 1.79278 1.79359 1.79750 1.79924 1.80060 1.80462 1.80655 1.80958 1.81155 1.81624 1.82066 1.82246 1.82543 1.82720 1.83358 1.83816 1.84022 1.84535 1.84751 1.85268 1.85335 1.85641 1.85952 1.86154 1.86634 1.87088 1.87518 1.87764 1.88022 1.88338 1.88887 1.89397 1.89691 1.89935 1.90174 1.90355 1.90641 1.91074 1.91473 1.91573 1.91866 1.92163 1.92688 1.93235 1.93443 1.93808 1.94131 1.94686 1.95404 1.95646 1.96021 1.96285 1.96858 1.97356 1.97540 1.98024 1.98532 1.98756 1.98862 1.99619 2.00053 2.00265 2.00681 2.00905 2.01519 2.01985 2.02788 2.02993 2.03035 2.03520 2.04026 2.04728 2.04937 2.05090 2.05847 2.06463 2.06705 2.06857 2.07251 2.07524 2.07929 2.08599 2.09062 2.09221 2.09490 2.09831 2.10149 2.10657 2.10882 2.10983 2.11653 2.12084 2.12278 2.12557 2.13375 2.14216 2.14474 2.14541 2.15201 2.15350 2.15578 2.15887 2.16580 2.16823 2.16916 2.17510 2.17704 2.17947 2.18149 2.18480 2.18670 2.18850 2.19358 2.19711 2.19999 2.20090 2.20572 2.20907 2.21071 2.21460 2.21804 2.22493 2.22830 2.23164 2.23555 2.23822 2.24113 2.24261 2.24504 2.24980 2.25120 2.25656 2.26084 2.26305 2.27341 2.27349 2.27594 2.27764 2.28158 2.28544 2.29070 2.29379 2.29488 2.29961 2.30376 2.30558 2.30861 2.31305 2.31686 2.32006 2.32262 2.32477 2.32751 2.33319 2.33434 2.34139 2.34777 2.34985 2.35430 2.35503 2.36018 2.36254 2.36472 2.36785 2.37769 2.37932 2.38255 2.38486 2.38798 2.39277 2.39814 2.40047 2.40407 2.40590 2.41160 2.41652 2.42094 2.42487 2.42733 2.43020 2.43030 2.43583 2.44441 2.44697 2.45084 2.45269 2.45934 2.46252 2.46603 2.46669 2.47023 2.48006 2.48296 2.48836 2.49238 2.49588 2.49836 2.50266 2.50881 2.51308 2.51584 2.52035 2.52695 2.52781 2.53194 2.53534 2.53811 2.54147 2.54590 2.54869 2.55137 2.55302 2.55771 2.56025 2.56446 2.57151 2.57442 2.57809 2.58001 2.58525 2.58591 2.58856 2.59511 2.59795 2.60284 2.60438 2.61044 2.61400 2.61671 2.61856 2.62112 2.62707 2.62848 2.63274 2.64015 2.64109 2.64733 2.64863 2.65134 2.65570 2.65873 2.66012 2.66334 2.66405 2.66947 2.67348 2.67695 2.67889 2.68228 2.68365 2.68851 2.68930 2.69234 2.69360 2.69727 2.69898 2.70157 2.70307 2.71412 2.71482 2.71910 2.72279 2.72350 2.72835 2.73111 2.73250 2.73761 2.74017 2.74514 2.74665 2.75023 2.75356 2.75745 2.75863 2.75936 2.76269 2.76848 2.77013 2.77150 2.77320 2.77816 2.77908 2.78056 2.78132 2.78721 2.79173 2.79214 2.79759 2.80338 2.80449 2.80596 2.80789 2.81083 2.81212 2.81617 2.82222 2.82349 2.82636 2.83008 2.83371 2.83432 2.83659 2.83935 2.84650 2.85044 2.85315 2.85465 2.85998 2.86085 2.86192 2.86485 2.87002 2.87220 2.87527 2.87623 2.87901 2.88223 2.88398 2.88604 2.89017 2.89341 2.89425 2.89543 2.90113 2.90216 2.90813 2.90956 2.91006 2.91365 2.91508 2.91923 2.91998 2.92567 2.92679 2.93206 2.93387 2.93868 2.93962 2.94316 2.94633 2.95064 2.95715 2.96082 2.96496 2.96543 2.97289 2.97800 2.97888 2.98591 2.98730 2.98837 2.99541 2.99992 3.00152 3.00462 3.00550 3.00989 3.01383 3.02003 3.02700 3.02734 3.02948 3.03221 3.03840 3.04047 3.04485 3.04790 3.05062 3.05662 3.05807 3.06300 3.06841 3.07508 3.07922 3.08161 3.08300 3.09040 3.09178 3.09876 3.10055 3.10664 3.11025 3.11371 3.11620 3.11784 3.12680 3.13064 3.13298 3.13879 3.14068 3.14906 3.15042 3.15791 3.15987 3.16468 3.17154 3.17517 3.17790 3.18071 3.18584 3.19139 3.19448 3.20153 3.20227 3.20344 3.20818 3.21300 3.21391 3.21580 3.22040 3.22307 3.22378 3.22969 3.23544 3.23800 3.24222 3.24330 3.24760 3.25091 3.25180 3.25403 3.25852 3.26076 3.26367 3.26918 3.27014 3.27199 3.27840 3.27967 3.28476 3.28713 3.29048 3.29482 3.29683 3.29938 3.30303 3.30397 3.30777 3.31034 3.31150 3.31326 3.31508 3.31930 3.32542 3.32763 3.33158 3.33402 3.33856 3.34215 3.34309 3.34571 3.34806 3.34946 3.35371 3.35665 3.35833 3.36155 3.36762 3.37210 3.37666 3.37889 3.38019 3.38476 3.38543 3.38880 3.39651 3.39670 3.39859 3.40002 3.40408 3.40615 3.40765 3.40821 3.41385 3.41487 3.41641 3.42122 3.42341 3.42427 3.42660 3.43036 3.43284 3.43769 3.43997 3.44080 3.44568 3.44900 3.45441 3.45538 3.45666 3.45895 3.46141 3.46518 3.46749 3.47305 3.47467 3.47683 3.47834 3.48457 3.48716 3.48796 3.49129 3.49413 3.49624 3.49934 3.50123 3.50442 3.50583 3.50959 3.51369 3.51589 3.52080 3.52294 3.52455 3.52883 3.53349 3.53620 3.53694 3.54086 3.54313 3.54422 3.54796 3.55098 3.55357 3.55582 3.56086 3.56209 3.56511 3.56830 3.57187 3.57383 3.57416 3.57809 3.58212 3.58308 3.58993 3.59569 3.59743 3.60128 3.60452 3.60494 3.60976 3.61310 3.61694 3.61781 3.62374 3.62810 3.63168 3.63273 3.63633 3.63842 3.64141 3.64407 3.64696 3.64908 3.65386 3.65504 3.65891 3.66275 3.66528 3.66804 3.67205 3.67381 3.67470 3.67957 3.68452 3.68618 3.68807 3.69031 3.69484 3.69822 3.70306 3.70643 3.71294 3.71612 3.72070 3.72281 3.72832 3.73137 3.73526 3.73928 3.74131 3.74643 3.74726 3.75274 3.75903 3.76410 3.76807 3.76986 3.77111 3.78020 3.78479 3.79124 3.79647 3.80119 3.80591 3.80771 3.81151 3.81754 3.81953 3.82281 3.82953 3.83279 3.83756 3.84190 3.84351 3.84708 3.85104 3.85682 3.85795 3.86826 3.87056 3.87232 3.87644 3.87984 3.88701 3.89718 3.90276 3.90942 3.91578 3.92217 3.93178 3.93764 3.94344 3.94796 3.96144 3.97190 3.98145 3.98901 3.99742 4.00048 4.00288 4.00734 4.01036 4.01534 4.02050 4.02665 4.03163 4.03435 4.03832 4.04281 4.04858 4.06145 4.06231 4.07069 4.07814 4.07894 4.09000 4.10019 4.10636 4.11420 4.12145 4.12487 4.13692 4.13859 4.14541 4.15067 4.15253 4.16030 4.16786 4.16952 4.17949 4.18409 4.18964 4.19195 4.19764 4.20208 4.20787 4.21623 4.21906 4.22456 4.22699 4.23295 4.23503 4.23963 4.24561 4.24888 4.25600 4.25868 4.26253 4.26507 4.27151 4.27540 4.27796 4.28051 4.28621 4.28936 4.29228 4.29510 4.29925 4.30166 4.30418 4.30877 4.31203 4.31323 4.31533 4.31966 4.32317 4.32377 4.32956 4.33178 4.33408 4.33714 4.34095 4.34269 4.34712 4.35137 4.35854 4.36367 4.36631 4.37878 4.38228 4.38724 4.39637 4.40367 4.40970 4.41402 4.41858 4.42992 4.43252 4.44353 4.44613 4.45518 4.46221 4.46681 4.46856 4.47197 4.48015 4.48202 4.48673 4.49316 4.49341 4.50078 4.50708 4.51015 4.51856 4.52247 4.52843 4.53834 4.54998 4.55364 4.55793 4.57725 4.58449 4.59485 4.60114 4.61033 4.63332 4.63838 4.65084 4.66153 4.66384 4.66538 4.66804 4.67678 4.68877 4.69284 4.69637 4.70125 4.70486 4.71236 4.71560 4.72064 4.72609 4.73161 4.74939 4.75641 4.76826 4.77337 4.77847 4.78090 4.80293 4.81489 4.81815 4.82817 4.83674 4.86298 4.87321 4.87661 4.88484 4.88725 4.89729 4.89840 4.90192 4.90866 4.92275 4.92533 4.94592 4.95013 4.97759 4.98714 5.01383 5.02137 5.02295 5.03418 5.04450 5.06418 5.08019 5.08290 5.09273 5.10567 5.12018 5.12306 5.15607 5.17965 5.18993 5.20337 5.20979 5.22205 5.23130 5.23196 5.24158 5.25474 5.26931 5.27434 5.27796 5.28719 5.29320 5.29484 5.30401 5.31342 5.32178 5.32581 5.33119 5.33701 5.34454 5.34712 5.37072 5.38763 5.40580 5.41082 5.41892 5.43794 5.44156 5.44605 5.45756 5.48146 5.49364 5.49684 5.50441 5.53661 5.54825 5.55563 5.56110 5.57673 5.59105 5.59739 5.60306 5.61002 5.61768 5.62794 5.63830 5.64484 5.65265 5.67815 5.68176 5.69014 5.72167 5.73193 5.74012 5.75574 5.76122 5.76583 5.79444 5.81653 5.81891 5.84653 5.86819 5.90035 5.91341 5.95240 5.97295 5.99272 6.01192 6.07260 6.11400 6.12807 6.13817 6.21863 6.26639 6.32400 6.33217 6.38362 6.39460 6.45440 6.46470 6.56938 6.63769 6.71301 6.73224 6.77187 6.83508 6.84505 6.87106 6.87236 6.91311 6.92563 6.93933 6.97197 6.98958 7.01457 7.03866 7.09371 7.10636 7.12486 7.15178 7.16584 7.19385 7.24844 7.34038 7.47698 7.50467 7.52939 7.56568 7.64503 7.66838 8.00762 8.05442 8.08843 8.10696 8.13189 8.17825 8.21505 8.30026 8.31491 16.08031 16.29703 16.52272 22.23568 22.31412 22.37979 22.42531 22.44866 22.51356 22.53641 22.58932 22.59545 22.61261 22.63063 22.68420 22.73761 22.75234 22.75836 22.76299 22.78357 22.79349 22.80556 22.81462 22.82004 22.84378 22.89465 22.91673 22.93097 22.94796 22.96620 22.97954 22.98699 23.00940 23.02641 23.05284 23.07202 23.20221 23.22332 23.40404 23.43840 23.46477 44.05561 44.16937 44.25583 44.74812 44.77657 44.90320 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 C C C C H H C C C C H C C H H H P C C C C H C C H H H C C C C C H C H H H P C H H H C H H H O C H H C O C H H H O C H H H Ni C C C C H C H C H H H O P O O C H H H C H H H C H H H C H H H 0.418994 0.452811 -0.327651 0.365560 0.111328 0.117864 -0.065800 -0.288351 -0.061943 -0.151740 0.196486 -0.192233 -0.133302 0.143544 0.175896 0.143691 0.436298 -0.021435 -0.104165 0.006125 -0.210201 0.170963 -0.229908 -0.103137 0.136029 0.127221 0.137952 -0.034316 0.036078 -0.113260 -0.237339 -0.199890 0.166097 -0.099156 0.130899 0.137899 0.141222 0.233125 -0.373470 0.133711 0.142991 0.142083 -0.432509 0.140525 0.136277 0.140260 -0.333468 -0.361895 0.116960 0.150667 0.312990 -0.373024 -0.382316 0.138071 0.135033 0.127346 -0.323277 -0.368305 0.125436 0.128128 0.127994 -0.368968 0.726583 -0.644525 -0.390953 -0.068612 0.165112 -0.156340 0.116004 -0.269003 0.109753 0.124398 0.109504 -0.588429 0.673218 -0.381009 -0.364917 -0.227662 0.130012 0.137412 0.138677 -0.221741 0.131631 0.152452 0.133236 -0.366598 0.140900 0.135392 0.159146 -0.333617 0.144650 0.155989 0.135842 -0.00000 -5.0690 6.5865 -1.3236 8.4160 -305.0851 -302.4234 -289.6352 12.7217 0.4288 -1.9424 -6.0372 -3.3755 9.4128 12.7217 0.4288 -1.9424 -81.1522 -17.5797 72.3854 -40.5712 -42.7220 25.6845 -58.8187 -52.5774 -4.1113 10.1868 -15085.2719 -9594.7796 -7895.4439 416.6352 817.2759 678.5801 1492.5278 964.1386 1283.1287 -4147.1654 -3764.0528 -2978.0758 530.1186 160.7616 168.8451 GINC-NODE001 QHB17144 2025-01-15T00:00:00.000 0 NiOPOMe2Ph_PAdDPi2_07_opt_re_ts 0 1 Version=ES64L-G16RevC.01 HF=-4459.1621227 RMSD=4.305e-09 Dipole=-1.9942944,2.5913368,-0.520764 Quadrupole=-4.4885203,-2.5096326,6.9981529,9.4582892,0.3188113,-1.44416 PG=C01 [X(C38H45Ni1O6P3)] 0 1.7604146902 0.6023395712 -2.2289104601 0 3.0959567938 1.0711362253 0.1281416661 0 3.8198102231 -0.2285117001 -0.2123611118 0 3.9083491597 -0.3961805574 -1.7272421594 0 4.8406657385 -0.1751114798 0.1948930314 0 3.3132726954 -1.0907348874 0.2311852642 0 0.5152173127 2.4927296482 -0.227808741 0 1.2267309041 3.6998300287 -0.1324571132 0 -0.8855245898 2.5296198515 -0.0831522867 0 0.5639823088 4.8977124052 0.1218278749 0 2.3109594095 3.6916607707 -0.2399565597 0 -1.5411990625 3.7350500361 0.1870515347 0 -0.8198358744 4.9196711271 0.2898293044 0 1.1401893078 5.8220103913 0.2027297456 0 -2.6254751121 3.7374168404 0.3248888561 0 -1.3356355403 5.8579061991 0.5047240626 0 -1.7698318995 0.9358493988 -0.2236553201 0 -3.19418226 1.1158737266 0.9130899465 0 -4.4998443172 1.1625734485 0.408964354 0 -2.9750518728 1.1781196062 2.3071302152 0 -5.5959418718 1.2700669238 1.2606353624 0 -4.6663610155 1.1180583766 -0.6690371583 0 -4.0923710919 1.3009545975 3.1405809155 0 -5.3889302687 1.3414779954 2.6346148912 0 -6.6058275694 1.3039093851 0.8469246508 0 -3.9354483094 1.3584075847 4.2208888624 0 -6.237024949 1.4313508843 3.317075834 0 -2.5127035646 0.9942485152 -1.905600191 0 -2.9959652959 -0.1968405037 -2.4904147903 0 -2.557342375 2.1890845023 -2.6352786348 0 -3.5049105505 -0.1371435194 -3.7927259304 0 -3.0621618464 2.2241703426 -3.9323988674 0 -2.1801145258 3.1121992716 -2.193769401 0 -3.5369293086 1.0529497306 -4.5145213339 0 -3.8808331205 -1.0550719799 -4.2516621268 0 -3.0825962495 3.1668561003 -4.4828856387 0 -3.934554471 1.0630086261 -5.5316924542 0 1.299380301 0.8202654867 -0.3970197797 0 3.2021083433 1.4265756193 1.5975942302 0 4.2606149767 1.589939534 1.8494423676 0 2.6418321219 2.3412120102 1.838039852 0 2.8160336615 0.5939708745 2.2009185288 0 0.5590697879 0.2768394748 -3.0897768414 0 0.9071097935 0.022810802 -4.1019701921 0 0.0129878986 -0.5854051825 -2.6818069744 0 -0.1266751907 1.1317088538 -3.1545150557 0 2.6154851228 -0.5267668292 -2.2936851942 0 2.5176700475 1.8346349436 -2.7206787066 0 2.7127495506 1.7162948809 -3.7978215182 0 1.927490512 2.7500609757 -2.5763658798 0 3.8711264326 1.9311214789 -2.0059149745 0 3.7014514073 2.1307758044 -0.6131642145 0 4.7240398797 3.0767850118 -2.499315885 0 5.6722677552 3.0787680635 -1.9461520112 0 4.9316494869 2.9534957331 -3.5702132538 0 4.2069646108 4.032162254 -2.335631567 0 4.5664662062 0.7382582357 -2.258369906 0 4.6888857691 -1.6157650382 -2.1490403146 0 4.7188473542 -1.6597067484 -3.2457933901 0 5.713213154 -1.5560089856 -1.7591096261 0 4.1995785712 -2.5137652203 -1.7541200513 0 -0.2004974335 -0.6331982301 0.3906306394 0 0.9665696745 -2.1309293389 1.1278838889 0 1.8724819466 -1.8357932989 2.2217627759 0 1.5402146918 -2.9734351894 0.0933974102 0 3.0969576214 -2.4762721823 2.3523948756 0 1.5399375117 -1.1478947687 3.0048955287 0 2.7616201116 -3.5939498847 0.2590984785 0 0.9564630096 -3.1825649699 -0.8081900953 0 3.5630613229 -3.3866004049 1.3976242295 0 3.7208547667 -2.235696319 3.2198158041 0 3.1163140971 -4.2606126501 -0.5338197278 0 4.5258816547 -3.8861809734 1.5107692952 0 -1.6847005177 -1.7239704449 0.9944414291 0 -0.8139146984 -2.7069429754 1.8039090107 0 -1.5515748058 -4.1711354245 1.8279473867 0 -0.9550251679 -2.2116302925 3.3666284218 0 -2.9633879458 -4.263148244 1.9461835648 0 -3.3101782673 -3.8415151248 2.9039314395 0 -3.4643261358 -3.7269396079 1.1255911449 0 -3.2283774012 -5.3276110354 1.9026707737 0 -0.4221647648 -3.0224188447 4.3992917655 0 -0.9918147927 -3.9601936047 4.4983210548 0 0.6372716004 -3.2635383207 4.2148535684 0 -0.5012769176 -2.4531867642 5.3347804568 0 -1.6104300641 1.0844509362 2.9378171835 0 -0.8196652857 1.542918615 2.3283544544 0 -1.6038945714 1.5853976308 3.916106447 0 -1.3471981728 0.0275218031 3.1014251141 0 -2.957706918 -1.5156778289 -1.7688167148 0 -1.9278110438 -1.9027137251 -1.7105872627 0 -3.2993152792 -1.4394312159 -0.7273552025 0 -3.5709190113 -2.2638278371 -2.2890868746