Gaussian 16 4-Feb-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 73 73 (5D, 7F) def2SVP 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 0 552.3489219999998 AuxInfo=1/0/N:8,19,57,68,4,6,15,17,53,55,64,66,2,3,13,14,51,52,62,63,1,12,50,61,72,49,23,48;33,44,29,31,40,42,27,28,38,39,26,37,25,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.7224,-.1351,-1.4004;3.342,-.8697,-2.4283;3.1837,1.158,-1.0932;4.3766,-.2968,-3.1606;3.0178,-1.8868,-2.6586;4.2248,1.7146,-1.8326;2.7293,1.739,-.2856;4.8189,.9957,-2.8696;4.8439,-.868,-3.9655;4.57,2.7229,-1.5937;5.6308,1.4401,-3.4492;.6049,-2.2938,-1.1867;.409,-3.4607,-.4402;.2616,-2.2548,-2.5455;-.1649,-4.5774,-1.0423;.7001,-3.4954,.6128;-.2845,-3.3851,-3.1461;.4167,-1.3461,-3.1328;-.5064,-4.5404,-2.3942;-.3341,-5.4832,-.4568;-.5489,-3.3602,-4.2053;-.9448,-5.421,-2.8691;1.4695,-.9309,-.3933;.1081,.4193,-.8202;-1.106,.5056,-1.2762;-2.0764,-.6052,-1.2341;-2.8721,-.8821,-2.3568;-2.2521,-1.3452,-.0611;-3.7993,-1.9169,-2.3128;-2.7449,-.3004,-3.2721;-3.1987,-2.3648,-.0138;-1.6582,-1.1137,.8236;-3.965,-2.6582,-1.1407;-4.3988,-2.1463,-3.1959;-3.334,-2.9327,.9089;-4.6996,-3.4659,-1.1056;-1.5642,1.8049,-1.8162;-2.8925,2.2136,-1.6151;-.6767,2.6457,-2.5073;-3.3191,3.4515,-2.0848;-3.5857,1.5686,-1.0724;-1.1154,3.8744,-2.9899;.352,2.3266,-2.6946;-2.4337,4.28,-2.7754;-4.3493,3.7696,-1.9128;-.4266,4.517,-3.5416;-2.7748,5.2465,-3.1528;.9472,.9516,2.0135;1.3803,-.4294,1.1894;2.104,.9056,3.3902;1.7517,1.5442,4.5866;3.3837,.3587,3.2346;2.6794,1.6345,5.622;.754,1.9737,4.7132;4.3062,.4546,4.274;3.6592,-.1427,2.3042;3.9553,1.0922,5.4647;2.4048,2.1324,6.5543;5.3048,.0294,4.153;4.682,1.1668,6.277;-.7187,.6045,2.5906;-1.7611,1.4324,2.1615;-.9855,-.5254,3.3755;-3.0747,1.1241,2.5125;-1.5398,2.3074,1.5462;-2.2994,-.8257,3.7233;-.1694,-1.1717,3.7099;-3.3423,-.0038,3.2881;-3.8921,1.7654,2.176;-2.5133,-1.7057,4.3336;-4.3725,-.2463,3.5583;1.0387,2.18,1.1563;.5621,1.3366,-.7519; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-363660.inp" -scrdir="/tmp/" oldchk=int1NH-pherot-pt13_wB97XD_def2svp_SMD-DCM_ener_optORCAts_freq.chk chk=int1NH-pherot-pt13-tsfromORCA_wB97XD_def2svp_SMD-DCM_ircrev.chk mem=100GB nproc=16 #p IRC=(Stepsize=1,Calcall,Reverse,MaxPoints=5) uwb97xd scrf=(smd,solv 1/10=4,18=10,22=2,26=3,29=2,38=1,39=1,42=5,44=3,71=1,172=1/1,23 2/12=2,15=1,29=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=9/2,8 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=2,18=1,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=10,22=2,26=3,39=1,42=5,44=3,71=1/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 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 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=10,22=2,26=3,39=1,42=5,44=3,71=1/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 99/5=20/99 Coordinates from ORCA-job neb_NEB-CI_converged - Now IRC on Gaussian-c 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 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 73 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 -0.0758660196 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.0932902 0.0736773 0.0658486 -10.42039 -10.34369 -10.34178 -10.34152 -10.33858 -10.33354 -10.33201 -10.33135 -10.33059 -10.33042 -10.32986 -10.32965 -10.32874 -10.32871 -10.32796 -10.32785 -10.32731 -10.32676 -10.32628 -10.32561 -10.32455 -10.32401 -10.32319 -10.32227 -10.32223 -10.32167 -10.32153 -10.32083 -10.32074 -10.32019 -10.31998 -10.31957 -10.31948 -10.31941 -10.31936 -10.31775 -10.31754 -6.79748 -6.79055 -4.95092 -4.95033 -4.94726 -4.94531 -4.94118 -4.94066 -1.16750 -1.07995 -1.07627 -0.98371 -0.97926 -0.97555 -0.97424 -0.97264 -0.97091 -0.90493 -0.88809 -0.87714 -0.86689 -0.86437 -0.86268 -0.86072 -0.86034 -0.85882 -0.85871 -0.85697 -0.85639 -0.80633 -0.77614 -0.75291 -0.72866 -0.72273 -0.72063 -0.71649 -0.71474 -0.71417 -0.71046 -0.70914 -0.70728 -0.69690 -0.68870 -0.66607 -0.65297 -0.64179 -0.63710 -0.63271 -0.62763 -0.60930 -0.59130 -0.58778 -0.58126 -0.57497 -0.56810 -0.56687 -0.56547 -0.56224 -0.55809 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0.34738 0.34973 0.35103 0.35162 0.35572 0.35750 0.35985 0.36025 0.36151 0.36451 0.36774 0.36991 0.37422 0.37564 0.38748 0.38858 0.39669 0.40052 0.40251 0.41487 0.41560 0.41812 0.42724 0.43104 0.44161 0.44428 0.44501 0.44976 0.45612 0.46437 0.46762 0.47201 0.47652 0.47825 0.48458 0.48590 0.48964 0.49352 0.49832 0.49887 0.50361 0.50557 0.50757 0.51087 0.51323 0.51640 0.51936 0.52157 0.52331 0.52955 0.53126 0.53555 0.54089 0.54344 0.54600 0.54878 0.54942 0.54973 0.55072 0.55557 0.55664 0.55870 0.55968 0.56331 0.56479 0.56656 0.56901 0.57118 0.57473 0.58286 0.58573 0.59466 0.60302 0.60984 0.61250 0.61511 0.61954 0.62252 0.62778 0.63279 0.63713 0.64166 0.64445 0.64659 0.65317 0.65882 0.65983 0.66369 0.66998 0.67845 0.68053 0.68230 0.68697 0.69227 0.69378 0.69880 0.70295 0.70917 0.71079 0.71532 0.71877 0.72152 0.72263 0.72528 0.72586 0.72911 0.73081 0.73174 0.73304 0.73757 0.73876 0.73932 0.74134 0.74301 0.74594 0.74800 0.75236 0.75430 0.75561 0.75701 0.76025 0.76522 0.76798 0.77149 0.77284 0.77584 0.77837 0.77986 0.78434 0.78643 0.78987 0.79325 0.79608 0.79651 0.80381 0.80505 0.80702 0.80895 0.81061 0.81174 0.81620 0.81963 0.82426 0.82657 0.82840 0.83427 0.83629 0.83992 0.84246 0.84392 0.85224 0.85485 0.85881 0.85960 0.86072 0.86212 0.86634 0.87123 0.87359 0.87585 0.88402 0.88850 0.89232 0.89707 0.90021 0.90670 0.90963 0.91469 0.92216 0.92957 0.93506 0.94067 0.94200 0.94759 0.95708 0.96458 0.98264 0.98772 0.99070 0.99829 1.00208 1.00956 1.01812 1.02232 1.02858 1.03031 1.03794 1.04059 1.05080 1.05884 1.06137 1.06803 1.07584 1.08796 1.10109 1.11710 1.12143 1.13196 1.14022 1.14855 1.15679 1.16042 1.16362 1.17793 1.18870 1.20366 1.20591 1.21785 1.22671 1.24181 1.24739 1.25394 1.25693 1.26822 1.27050 1.27898 1.28289 1.28928 1.29111 1.29842 1.30436 1.30719 1.30938 1.31187 1.31570 1.31787 1.32050 1.32162 1.32509 1.32810 1.33037 1.33379 1.33552 1.34138 1.34406 1.35262 1.35460 1.35740 1.36132 1.36443 1.36649 1.37035 1.37196 1.37442 1.37656 1.38008 1.38577 1.38693 1.39437 1.39756 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0.0932794 0.0736701 0.0658453 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= 766 763 764 766 766 MxSgAt= 73 MxSgA2= 73. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 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 Grimme-D2 -0.0758617556 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 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 Grimme-D2 -0.0758583473 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 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 Grimme-D2 -0.0758550685 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 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 Grimme-D2 -0.0758521063 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 73 73 73 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 Grimme-D2 -0.0758495388 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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. 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= 768 765 765 768 768 MxSgAt= 73 MxSgA2= 73. 1 open 1 1 1 -2314.49014144254 -2314.49014144 1 0.7606 2.294382841407e+03 -1.626655060175e+04 6.210087653748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7606 Using compressed storage, NAtomX= 73. Will process 74 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 22245 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 1.83D-13 1.00D-09 XBig12= 2.50D-01 6.91D-02. AX will form 72 AO Fock derivatives at one time. 216 vectors produced by pass 1 Test12= 1.83D-13 1.00D-09 XBig12= 2.51D-02 1.83D-02. 216 vectors produced by pass 2 Test12= 1.83D-13 1.00D-09 XBig12= 5.81D-04 3.86D-03. 216 vectors produced by pass 3 Test12= 1.83D-13 1.00D-09 XBig12= 2.15D-05 7.41D-04. 216 vectors produced by pass 4 Test12= 1.83D-13 1.00D-09 XBig12= 3.21D-07 5.18D-05. 216 vectors produced by pass 5 Test12= 1.83D-13 1.00D-09 XBig12= 3.33D-09 5.41D-06. 215 vectors produced by pass 6 Test12= 1.83D-13 1.00D-09 XBig12= 3.22D-11 4.34D-07. 129 vectors produced by pass 7 Test12= 1.83D-13 1.00D-09 XBig12= 2.71D-13 3.12D-08. 24 vectors produced by pass 8 Test12= 1.83D-13 1.00D-09 XBig12= 4.97D-15 2.83D-09. 14 vectors produced by pass 9 Test12= 1.83D-13 1.00D-09 XBig12= 4.28D-15 2.92D-09. 11 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 3.05D-15 2.39D-09. 10 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 2.02D-15 1.94D-09. 9 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 1.86D-15 1.76D-09. 8 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 1.63D-15 1.92D-09. 7 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 1.20D-15 1.79D-09. 4 vectors produced by pass 15 Test12= 1.83D-13 1.00D-09 XBig12= 1.01D-15 2.12D-09. 4 vectors produced by pass 16 Test12= 1.83D-13 1.00D-09 XBig12= 1.87D-15 3.26D-09. 4 vectors produced by pass 17 Test12= 1.83D-13 1.00D-09 XBig12= 2.03D-15 2.09D-09. 4 vectors produced by pass 18 Test12= 1.83D-13 1.00D-09 XBig12= 3.28D-15 2.69D-09. 4 vectors produced by pass 19 Test12= 1.83D-13 1.00D-09 XBig12= 2.69D-15 1.70D-09. 4 vectors produced by pass 20 Test12= 1.83D-13 1.00D-09 XBig12= 3.77D-15 3.39D-09. 4 vectors produced by pass 21 Test12= 1.83D-13 1.00D-09 XBig12= 2.87D-15 2.27D-09. 4 vectors produced by pass 22 Test12= 1.83D-13 1.00D-09 XBig12= 2.03D-15 3.68D-09. 2 vectors produced by pass 23 Test12= 1.83D-13 1.00D-09 XBig12= 1.18D-15 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1760 with 222 vectors. 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-0.061 0.148 34 H 1 -0.4032 0.7627 -0.5056 -0.0101 0.5488 0.8359 0.9151 0.3421 -0.2136 -8.0E-4 -7.0E-4 0.0015 -0.438 -0.366 0.804 -0.156 -0.131 0.287 -0.146 -0.122 0.268 35 H 1 0.0735 -0.2363 0.9689 -0.4181 0.8748 0.245 0.9054 0.4231 0.0345 -7.0E-4 -4.0E-4 0.0011 -0.37 -0.195 0.564 -0.132 -0.069 0.201 -0.123 -0.065 0.188 36 H 1 0.2503 0.5015 0.8282 0.8349 0.3213 -0.4469 -0.4902 0.8033 -0.3383 -0.0089 0.0013 0.0076 -1.2 0.18 1.021 -0.428 0.064 0.364 -0.4 0.06 0.34 37 C 13 0.6034 0.616 -0.5064 0.7559 -0.6441 0.1172 0.2541 0.4535 0.8543 -0.0052 -0.0037 0.0089 -0.704 -0.496 1.201 -0.251 -0.177 0.428 -0.235 -0.166 0.401 38 C 13 0.8344 0.2477 -0.4924 -0.4543 0.815 -0.3598 0.3122 0.5239 0.7925 -0.0056 -0.0029 0.0085 -0.745 -0.396 1.141 -0.266 -0.141 0.407 -0.249 -0.132 0.381 39 C 13 0.2578 0.4467 0.8567 0.7854 0.4195 -0.4551 -0.5627 0.7902 -0.2427 -0.0052 0.0021 0.0031 -0.695 0.277 0.418 -0.248 0.099 0.149 -0.232 0.092 0.139 40 C 13 0.1901 0.7124 0.6756 -0.1402 -0.6614 0.7368 0.9717 -0.2348 -0.0258 -8.0E-4 -2.0E-4 0.001 -0.402 -0.116 0.518 -0.143 -0.041 0.185 -0.134 -0.039 0.173 41 H 1 0.2616 0.4544 0.8515 0.8435 0.3212 -0.4306 -0.4692 0.8309 -0.2992 -0.0054 0.0017 0.0037 -0.731 0.233 0.498 -0.261 0.083 0.178 -0.244 0.078 0.166 42 C 13 0.0517 0.5988 0.7992 0.8602 0.3799 -0.3403 -0.5074 0.7051 -0.4954 -0.0016 -6.0E-4 0.0022 -0.869 -0.332 1.2 -0.31 -0.118 0.428 -0.29 -0.111 0.4 43 H 1 0.8359 0.3412 -0.4299 -0.475 0.8421 -0.2552 0.2749 0.4176 0.866 -0.0055 -0.0041 0.0096 -0.741 -0.545 1.287 -0.264 -0.195 0.459 -0.247 -0.182 0.429 44 C 13 0.1143 0.4519 0.8847 0.8346 0.4394 -0.3323 -0.5389 0.7763 -0.327 -4.0E-4 -1.0E-4 5.0E-4 -0.21 -0.079 0.289 -0.075 -0.028 0.103 -0.07 -0.026 0.096 45 H 1 0.4793 0.5826 0.6564 0.7505 0.1158 -0.6507 -0.4551 0.8045 -0.3817 -6.0E-4 -5.0E-4 0.001 -0.302 -0.246 0.548 -0.108 -0.088 0.196 -0.101 -0.082 0.183 46 H 1 0.8757 0.2346 -0.4221 0.2795 0.4667 0.8391 -0.3939 0.8527 -0.3431 -9.0E-4 -3.0E-4 0.0011 -0.476 -0.136 0.613 -0.17 -0.049 0.219 -0.159 -0.045 0.204 47 H 1 0.7772 0.481 -0.4056 0.5897 -0.332 0.7362 -0.2195 0.8114 0.5417 -0.0727 -0.0711 0.1437 -15.707 -15.362 31.069 -5.605 -5.481 11.086 -5.239 -5.124 10.363 48 P 31 0.9367 0.3085 0.1655 -0.1424 0.7676 -0.625 -0.3199 0.5618 0.7629 -0.0863 -0.0801 0.1664 6.244 5.798 -12.042 2.228 2.069 -4.297 2.083 1.934 -4.017 49 O 17 0.4569 0.7477 -0.4818 0.7998 -0.5824 -0.1455 0.3894 0.3188 0.8641 -0.0036 -0.0025 0.0061 -0.483 -0.34 0.823 -0.172 -0.121 0.294 -0.161 -0.113 0.274 50 C 13 0.626 0.7496 -0.2149 0.7797 -0.5967 0.1898 -0.014 0.2864 0.958 -0.0015 -0.0013 0.0027 -0.195 -0.169 0.364 -0.07 -0.06 0.13 -0.065 -0.056 0.121 51 C 13 0.2993 0.7898 -0.5354 0.8474 -0.4779 -0.2313 0.4386 0.3845 0.8123 -0.0019 -0.0016 0.0035 -0.253 -0.218 0.471 -0.09 -0.078 0.168 -0.084 -0.073 0.157 52 C 13 0.4835 0.7676 -0.4207 0.8085 -0.5758 -0.1214 0.3355 0.2815 0.899 -8.0E-4 -6.0E-4 0.0013 -0.102 -0.075 0.177 -0.036 -0.027 0.063 -0.034 -0.025 0.059 53 C 13 0.0435 0.8669 -0.4965 0.9829 0.0518 0.1766 -0.1788 0.4957 0.8499 -8.0E-4 -7.0E-4 0.0015 -0.445 -0.367 0.812 -0.159 -0.131 0.29 -0.148 -0.122 0.271 54 H 1 0.2443 0.8553 -0.457 0.8365 -0.4242 -0.3468 0.4905 0.2976 0.8191 -9.0E-4 -7.0E-4 0.0016 -0.114 -0.096 0.21 -0.041 -0.034 0.075 -0.038 -0.032 0.07 55 C 13 0.1726 0.8376 -0.5183 0.7979 -0.4274 -0.4251 0.5776 0.3402 0.7421 -0.0032 -0.0028 0.006 -1.72 -1.492 3.212 -0.614 -0.532 1.146 -0.574 -0.498 1.071 56 H 1 0.3395 0.8322 -0.4384 0.8622 -0.4616 -0.2086 0.3759 0.3072 0.8743 -5.0E-4 -5.0E-4 0.001 -0.07 -0.062 0.133 -0.025 -0.022 0.047 -0.023 -0.021 0.044 57 C 13 0.4638 0.7874 -0.4062 0.8801 -0.4622 0.109 0.1019 0.408 0.9073 -4.0E-4 -3.0E-4 7.0E-4 -0.195 -0.177 0.372 -0.07 -0.063 0.133 -0.065 -0.059 0.124 58 H 1 0.0759 0.9492 -0.3055 0.7812 -0.247 -0.5733 0.6196 0.1952 0.7603 -7.0E-4 -7.0E-4 0.0013 -0.364 -0.353 0.716 -0.13 -0.126 0.256 -0.121 -0.118 0.239 59 H 1 0.3406 0.8373 -0.4278 0.8461 -0.4713 -0.2489 0.41 0.2771 0.8689 -3.0E-4 -3.0E-4 6.0E-4 -0.176 -0.167 0.343 -0.063 -0.059 0.122 -0.059 -0.056 0.114 60 H 1 0.2777 0.4846 0.8295 -0.1773 0.8745 -0.4515 0.9442 0.0217 -0.3288 -0.0056 -0.0028 0.0084 -0.753 -0.372 1.125 -0.269 -0.133 0.401 -0.251 -0.124 0.375 61 C 13 0.2972 0.8226 -0.4849 0.9327 -0.3587 -0.0369 0.2043 0.4413 0.8738 -0.0035 -0.001 0.0044 -0.465 -0.131 0.596 -0.166 -0.047 0.213 -0.155 -0.044 0.199 62 C 13 -0.5388 0.6801 -0.497 0.8326 0.5196 -0.1916 -0.1279 0.5171 0.8463 -0.0035 -0.0015 0.0049 -0.467 -0.195 0.662 -0.167 -0.069 0.236 -0.156 -0.065 0.221 63 C 13 0.2438 0.5267 0.8144 -0.0884 0.8483 -0.5221 0.9658 -0.0553 -0.2534 -0.0024 3.0E-4 0.0021 -0.326 0.044 0.282 -0.116 0.016 0.101 -0.109 0.015 0.094 64 C 13 0.7703 0.6105 0.1841 0.0841 -0.3834 0.9197 -0.6321 0.693 0.3467 -0.0011 -6.0E-4 0.0017 -0.579 -0.326 0.905 -0.206 -0.116 0.323 -0.193 -0.109 0.302 65 H 1 0.3077 0.6037 0.7354 -0.3884 0.7853 -0.4821 0.8686 0.1373 -0.4761 -0.0026 3.0E-4 0.0023 -0.355 0.045 0.31 -0.127 0.016 0.111 -0.119 0.015 0.104 66 C 13 0.7631 0.4969 0.4131 -0.4594 0.8668 -0.194 -0.4545 -0.0417 0.8898 -0.0016 -0.0012 0.0028 -0.86 -0.624 1.484 -0.307 -0.223 0.53 -0.287 -0.208 0.495 67 H 1 -0.2475 0.8148 -0.5243 0.9686 0.2223 -0.1118 -0.0255 0.5355 0.8442 -0.0027 -0.0014 0.0041 -0.368 -0.184 0.551 -0.131 -0.066 0.197 -0.123 -0.061 0.184 68 C 13 0.4838 0.1807 0.8563 0.2202 0.9218 -0.319 0.847 -0.3429 -0.4062 -5.0E-4 -4.0E-4 9.0E-4 -0.259 -0.199 0.459 -0.092 -0.071 0.164 -0.086 -0.067 0.153 69 H 1 0.1098 0.9644 0.2404 0.6834 -0.2489 0.6863 0.7217 0.0889 -0.6864 -6.0E-4 -5.0E-4 0.0011 -0.309 -0.259 0.568 -0.11 -0.092 0.203 -0.103 -0.086 0.189 70 H 1 -0.2937 0.7923 -0.5347 0.382 0.6101 0.6942 0.8763 -4.0E-4 -0.4818 -6.0E-4 -3.0E-4 9.0E-4 -0.342 -0.155 0.497 -0.122 -0.055 0.177 -0.114 -0.052 0.166 71 H 1 0.9841 0.1564 0.0841 0.0222 -0.5783 0.8155 -0.1762 0.8007 0.5725 -0.0259 -0.0241 0.05 1.877 1.742 -3.619 0.67 0.622 -1.291 0.626 0.581 -1.207 72 O 17 -1.19083445e+00 -1.11316763e+00 -9.78751205e-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 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 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 1 0.000005915 -0.000036875 0.000014499 0.000000297 -0.000044594 0.000015931 0.000022204 -0.000044721 0.000017432 0.000011607 -0.000059139 0.000021890 -0.000013966 -0.000039905 0.000012192 0.000034045 -0.000059084 0.000024281 0.000026919 -0.000038964 0.000016423 0.000029171 -0.000066075 0.000025899 0.000007602 -0.000064722 0.000023331 0.000047895 -0.000063982 0.000027309 0.000038565 -0.000076866 0.000030817 -0.000026490 -0.000003763 -0.000001854 -0.000048507 -0.000004406 -0.000003588 -0.000020176 -0.000000881 -0.000001973 -0.000061472 0.000003808 -0.000007856 -0.000053892 -0.000010852 -0.000001663 -0.000033564 0.000008902 -0.000006443 -0.000004034 -0.000001572 -0.000000105 -0.000053872 0.000011052 -0.000009396 -0.000077590 0.000005544 -0.000009829 -0.000027535 0.000014232 -0.000007877 -0.000064237 0.000018013 -0.000012958 -0.000012925 -0.000022804 0.000009109 0.000010417 -0.000000439 0.000000847 0.000013892 0.000018006 -0.000005148 -0.000002670 0.000032420 -0.000011134 -0.000000603 0.000045381 -0.000015969 -0.000018233 0.000030896 -0.000014670 -0.000016472 0.000058631 -0.000022378 0.000012304 0.000045015 -0.000014582 -0.000034351 0.000046726 -0.000019682 -0.000020357 0.000022652 -0.000010425 -0.000033086 0.000059192 -0.000024300 -0.000015102 0.000068900 -0.000025667 -0.000047400 0.000047128 -0.000021365 -0.000044937 0.000070152 -0.000029159 0.000035542 0.000025655 -0.000004790 0.000040341 0.000044495 -0.000011409 0.000051443 0.000013653 0.000000813 0.000060859 0.000051659 -0.000011473 0.000028164 0.000053821 -0.000016078 0.000071801 0.000021027 0.000000105 0.000047565 -0.000001119 0.000005167 0.000076628 0.000039563 -0.000006171 0.000064611 0.000066247 -0.000016615 0.000083887 0.000011579 0.000004582 0.000092492 0.000045279 -0.000006413 0.000003798 -0.000017730 0.000006476 -0.000013147 -0.000021905 0.000006471 -0.000003837 -0.000035755 0.000011584 -0.000000846 -0.000032472 0.000011152 -0.000011407 -0.000054277 0.000018110 -0.000004787 -0.000047620 0.000016002 0.000004614 -0.000017992 0.000006738 -0.000015199 -0.000069313 0.000022627 -0.000013514 -0.000056573 0.000018580 -0.000012028 -0.000065693 0.000021922 -0.000002410 -0.000044884 0.000015547 -0.000020645 -0.000083626 0.000027101 -0.000014959 -0.000077704 0.000025651 -0.000004543 0.000007082 -0.000002854 0.000009874 0.000022495 -0.000006569 -0.000024513 0.000009370 -0.000005880 0.000003932 0.000041178 -0.000014121 0.000025876 0.000020063 -0.000004315 -0.000031041 0.000028002 -0.000012975 -0.000036010 -0.000003193 -0.000002602 -0.000016799 0.000043641 -0.000016958 0.000014626 0.000053463 -0.000017054 -0.000046957 0.000030026 -0.000015340 -0.000021667 0.000058344 -0.000022588 0.000026013 -0.000016755 0.000008576 0.000022883 -0.000007037 0.000005063 0.000092492 0.000033101 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) open 1 1 1 -2314.49013994609 -2314.49014786233 -0.000007916243 -2314.49014846587 -0.000000603541 -2314.49014917309 -0.000000707225 -2314.49014926557 -0.000000092471 -2314.49014930515 -0.000000039588 -2314.49014932392 -0.000000018767 -2314.49014933183 -0.000000007912 -2314.49014933391 -0.000000002080 -2314.49014933510 -0.000000001191 -2314.49014933538 -0.000000000275 -2314.49014933548 -0.000000000106 -2314.49014933553 -0.000000000050 -2314.49014934 13 0.7607 2.294381790462e+03 -1.626648354405e+04 6.210060379761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7607 Using compressed storage, NAtomX= 73. Will process 74 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 22245 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 1.83D-13 1.00D-09 XBig12= 2.51D-01 6.93D-02. AX will form 72 AO Fock derivatives at one time. 216 vectors produced by pass 1 Test12= 1.83D-13 1.00D-09 XBig12= 2.52D-02 1.86D-02. 216 vectors produced by pass 2 Test12= 1.83D-13 1.00D-09 XBig12= 5.85D-04 3.89D-03. 216 vectors produced by pass 3 Test12= 1.83D-13 1.00D-09 XBig12= 2.16D-05 7.62D-04. 216 vectors produced by pass 4 Test12= 1.83D-13 1.00D-09 XBig12= 3.24D-07 5.24D-05. 216 vectors produced by pass 5 Test12= 1.83D-13 1.00D-09 XBig12= 3.35D-09 5.34D-06. 215 vectors produced by pass 6 Test12= 1.83D-13 1.00D-09 XBig12= 3.25D-11 4.36D-07. 130 vectors produced by pass 7 Test12= 1.83D-13 1.00D-09 XBig12= 2.73D-13 3.09D-08. 23 vectors produced by pass 8 Test12= 1.83D-13 1.00D-09 XBig12= 5.19D-15 2.62D-09. 13 vectors produced by pass 9 Test12= 1.83D-13 1.00D-09 XBig12= 4.22D-15 4.73D-09. 2 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 1.88D-15 2.11D-09. 1 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 2.61D-16 1.11D-09. 1 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 2.70D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1684 with 222 vectors. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -2314.49015972127 -2314.49016707720 -0.000007355932 -2314.49016760081 -0.000000523612 -2314.49016817822 -0.000000577410 -2314.49016825432 -0.000000076094 -2314.49016827998 -0.000000025660 -2314.49016829336 -0.000000013381 -2314.49016829916 -0.000000005807 -2314.49016830069 -0.000000001523 -2314.49016830160 -0.000000000914 -2314.49016830180 -0.000000000198 -2314.49016830188 -0.000000000075 -2314.49016830181 0.000000000065 -2314.49016830 13 0.7608 2.294380283791e+03 -1.626645719921e+04 6.210050381220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7608 Using compressed storage, NAtomX= 73. Will process 74 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 22245 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 1.83D-13 1.00D-09 XBig12= 2.51D-01 6.94D-02. AX will form 72 AO Fock derivatives at one time. 217 vectors produced by pass 1 Test12= 1.83D-13 1.00D-09 XBig12= 2.52D-02 1.88D-02. 216 vectors produced by pass 2 Test12= 1.83D-13 1.00D-09 XBig12= 5.85D-04 3.90D-03. 216 vectors produced by pass 3 Test12= 1.83D-13 1.00D-09 XBig12= 2.17D-05 7.79D-04. 216 vectors produced by pass 4 Test12= 1.83D-13 1.00D-09 XBig12= 3.25D-07 5.30D-05. 216 vectors produced by pass 5 Test12= 1.83D-13 1.00D-09 XBig12= 3.36D-09 5.24D-06. 215 vectors produced by pass 6 Test12= 1.83D-13 1.00D-09 XBig12= 3.28D-11 4.44D-07. 131 vectors produced by pass 7 Test12= 1.83D-13 1.00D-09 XBig12= 2.76D-13 3.00D-08. 23 vectors produced by pass 8 Test12= 1.83D-13 1.00D-09 XBig12= 4.72D-15 3.09D-09. 16 vectors produced by pass 9 Test12= 1.83D-13 1.00D-09 XBig12= 8.35D-15 2.77D-09. 8 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 2.96D-15 2.36D-09. 8 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 4.10D-15 3.79D-09. 7 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 2.48D-15 1.88D-09. 6 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 2.02D-15 1.44D-09. 6 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 3.10D-15 5.12D-09. 3 vectors produced by pass 15 Test12= 1.83D-13 1.00D-09 XBig12= 9.55D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1723 with 222 vectors. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -2314.49018265475 -2314.49018934560 -0.000006690849 -2314.49018985647 -0.000000510872 -2314.49019046361 -0.000000607141 -2314.49019055076 -0.000000087155 -2314.49019058145 -0.000000030687 -2314.49019059800 -0.000000016546 -2314.49019060428 -0.000000006279 -2314.49019060610 -0.000000001825 -2314.49019060718 -0.000000001080 -2314.49019060755 -0.000000000364 -2314.49019060756 -0.000000000015 -2314.49019060763 -0.000000000067 -2314.49019061 13 0.7610 2.294378716877e+03 -1.626645112040e+04 6.210049539135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7610 Using compressed storage, NAtomX= 73. Will process 74 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 22245 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 1.83D-13 1.00D-09 XBig12= 2.51D-01 6.95D-02. AX will form 72 AO Fock derivatives at one time. 216 vectors produced by pass 1 Test12= 1.83D-13 1.00D-09 XBig12= 2.53D-02 1.94D-02. 216 vectors produced by pass 2 Test12= 1.83D-13 1.00D-09 XBig12= 5.92D-04 3.93D-03. 216 vectors produced by pass 3 Test12= 1.83D-13 1.00D-09 XBig12= 2.19D-05 7.98D-04. 216 vectors produced by pass 4 Test12= 1.83D-13 1.00D-09 XBig12= 3.27D-07 5.36D-05. 216 vectors produced by pass 5 Test12= 1.83D-13 1.00D-09 XBig12= 3.39D-09 5.13D-06. 215 vectors produced by pass 6 Test12= 1.83D-13 1.00D-09 XBig12= 3.28D-11 4.35D-07. 131 vectors produced by pass 7 Test12= 1.83D-13 1.00D-09 XBig12= 2.75D-13 3.02D-08. 25 vectors produced by pass 8 Test12= 1.83D-13 1.00D-09 XBig12= 4.85D-15 2.62D-09. 16 vectors produced by pass 9 Test12= 1.83D-13 1.00D-09 XBig12= 4.15D-15 2.90D-09. 8 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 2.45D-15 2.07D-09. 8 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 3.18D-15 2.45D-09. 8 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 2.05D-15 2.08D-09. 8 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 2.26D-15 2.10D-09. 8 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 2.71D-15 3.02D-09. 4 vectors produced by pass 15 Test12= 1.83D-13 1.00D-09 XBig12= 1.41D-15 1.72D-09. 4 vectors produced by pass 16 Test12= 1.83D-13 1.00D-09 XBig12= 3.23D-15 2.17D-09. 3 vectors produced by pass 17 Test12= 1.83D-13 1.00D-09 XBig12= 1.62D-15 1.70D-09. 1 vectors produced by pass 18 Test12= 1.83D-13 1.00D-09 XBig12= 3.03D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1738 with 222 vectors. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -2314.49020793511 -2314.49021454348 -0.000006608362 -2314.49021505985 -0.000000516373 -2314.49021567416 -0.000000614310 -2314.49021576565 -0.000000091485 -2314.49021579708 -0.000000031436 -2314.49021581447 -0.000000017390 -2314.49021582080 -0.000000006327 -2314.49021582283 -0.000000002035 -2314.49021582400 -0.000000001164 -2314.49021582412 -0.000000000121 -2314.49021582427 -0.000000000156 -2314.49021582434 -0.000000000071 -2314.49021582 13 0.7611 2.294377148603e+03 -1.626646766222e+04 6.210059016176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7611 Using compressed storage, NAtomX= 73. Will process 74 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 22245 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 1.83D-13 1.00D-09 XBig12= 2.51D-01 6.96D-02. AX will form 72 AO Fock derivatives at one time. 217 vectors produced by pass 1 Test12= 1.83D-13 1.00D-09 XBig12= 2.53D-02 1.98D-02. 217 vectors produced by pass 2 Test12= 1.83D-13 1.00D-09 XBig12= 5.95D-04 3.94D-03. 216 vectors produced by pass 3 Test12= 1.83D-13 1.00D-09 XBig12= 2.21D-05 8.16D-04. 216 vectors produced by pass 4 Test12= 1.83D-13 1.00D-09 XBig12= 3.29D-07 5.42D-05. 216 vectors produced by pass 5 Test12= 1.83D-13 1.00D-09 XBig12= 3.40D-09 5.00D-06. 215 vectors produced by pass 6 Test12= 1.83D-13 1.00D-09 XBig12= 3.29D-11 4.34D-07. 131 vectors produced by pass 7 Test12= 1.83D-13 1.00D-09 XBig12= 2.77D-13 2.99D-08. 24 vectors produced by pass 8 Test12= 1.83D-13 1.00D-09 XBig12= 5.01D-15 2.63D-09. 15 vectors produced by pass 9 Test12= 1.83D-13 1.00D-09 XBig12= 4.30D-15 2.92D-09. 3 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 2.47D-15 2.21D-09. 1 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 5.47D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 1690 with 222 vectors. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -2314.49023502377 -2314.49024145186 -0.000006428092 -2314.49024196165 -0.000000509789 -2314.49024256586 -0.000000604208 -2314.49024265786 -0.000000092004 -2314.49024268855 -0.000000030687 -2314.49024270609 -0.000000017545 -2314.49024271224 -0.000000006146 -2314.49024271436 -0.000000002122 -2314.49024271531 -0.000000000944 -2314.49024271551 -0.000000000207 -2314.49024271573 -0.000000000219 -2314.49024271563 0.000000000103 -2314.49024272 13 0.7612 2.294375694240e+03 -1.626650947042e+04 6.210080331447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420494341 LenY= 13419864699 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7612 Using compressed storage, NAtomX= 73. Will process 74 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 22245 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 1.83D-13 1.00D-09 XBig12= 2.51D-01 6.96D-02. AX will form 72 AO Fock derivatives at one time. 216 vectors produced by pass 1 Test12= 1.83D-13 1.00D-09 XBig12= 2.53D-02 2.02D-02. 216 vectors produced by pass 2 Test12= 1.83D-13 1.00D-09 XBig12= 5.98D-04 3.96D-03. 216 vectors produced by pass 3 Test12= 1.83D-13 1.00D-09 XBig12= 2.22D-05 8.34D-04. 216 vectors produced by pass 4 Test12= 1.83D-13 1.00D-09 XBig12= 3.30D-07 5.48D-05. 216 vectors produced by pass 5 Test12= 1.83D-13 1.00D-09 XBig12= 3.42D-09 4.85D-06. 215 vectors produced by pass 6 Test12= 1.83D-13 1.00D-09 XBig12= 3.31D-11 4.34D-07. 131 vectors produced by pass 7 Test12= 1.83D-13 1.00D-09 XBig12= 2.78D-13 2.96D-08. 25 vectors produced by pass 8 Test12= 1.83D-13 1.00D-09 XBig12= 5.01D-15 2.62D-09. 13 vectors produced by pass 9 Test12= 1.83D-13 1.00D-09 XBig12= 4.38D-15 3.53D-09. 5 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 1.94D-15 2.05D-09. 5 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 4.95D-15 3.17D-09. 5 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 5.58D-15 3.50D-09. 5 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 4.05D-15 2.72D-09. 3 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 2.23D-15 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1706 with 222 vectors. End of Minotr F.D. properties file 721 does not exist. (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 520.498 31.351 507.487 -3.756 -32.523 481.117 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 C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H O H 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 1 0.01877 0.01688 0.01922 -0.01381 -0.00127 -0.01265 -0.00131 0.01873 0.00070 0.00074 -0.00152 0.08213 0.01321 0.02711 -0.00274 -0.00019 0.00730 0.00020 0.00334 0.00004 0.00070 -0.00025 0.49764 0.09389 0.00872 -0.00085 0.00136 0.00176 -0.00068 -0.00007 -0.00030 -0.00009 0.00081 0.00003 0.00005 -0.00007 -0.00049 0.00160 0.00217 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