Orca 6.0.1 RELEASE 1 2 3 80s40p15d8f3g 80s40p15d8f3g 32s18p8d3f 5s4p3d2f1g 5s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C O H H H H H H H 1 2 2 2 2 2 2 2 2 1 3 3 3 3 3 3 3 128.08440000000002 AuxInfo=1/0/N:5,7,8,6,9,4,3,2,1,10/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17nO1C3C3C3CC3C3C3C3O1HHHHHHH/rB:s1;s2;s3;s4;s4;s6;s7;s3s8;s2;s5;s5;s5;s6;s7;s8;s9;/rC:-.769,2.8319,-.5075;-1.1326,1.7538,.0047;-.0669,.6287,-.0081;-.3799,-.738,.0105;-1.797,-1.2491,.0198;.6625,-1.665,.0056;1.9928,-1.2731,.0049;2.3003,.0792,-.0114;1.2718,1.0089,-.0316;-2.2229,1.4635,.541;-2.3954,-.7696,-.7521;-2.2887,-1.0065,.9593;-1.8052,-2.3309,-.1334;.4193,-2.7223,.0035;2.7791,-2.0187,.01;3.3334,.4061,-.0187;1.4746,2.0701,-.0787; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 3057 RIJ-COSX (HFX calculated with COS-X)) on IntName x_sp HFTyp RHF Charge -1 Mult 1 NEL 72 Dim 760 ENuc 484.5750176349 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 -1 1 DLPNO-CCSD(T) verytightscf rijcosx ano-pvqz autoaux tightpno maxcore 8192 %pal nprocs 20 nprocs_group 4 128.08440000000002 AuxInfo=1/0/N:5,7,8,6,9,4,3,2,1,10/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17nO1C3C3C3CC3C3C3C3O1HHHHHHH/rB:s1;s2;s3;s4;s4;s6;s7;s3s8;s2;s5;s5;s5;s6;s7;s8;s9;/rC:-.769,2.8319,-.5075;-1.1326,1.7538,.0047;-.0669,.6287,-.0081;-.3799,-.738,.0105;-1.797,-1.2491,.0198;.6625,-1.665,.0056;1.9928,-1.2731,.0049;2.3003,.0792,-.0114;1.2718,1.0089,-.0316;-2.2229,1.4635,.541;-2.3954,-.7696,-.7521;-2.2887,-1.0065,.9593;-1.8052,-2.3309,-.1334;.4193,-2.7223,.0035;2.7791,-2.0187,.01;3.3334,.4061,-.0187;1.4746,2.0701,-.0787; -456.98683659600692 484.57501763494855 -941.56201887346106 -1596.33330038909185 654.77128151563079 -913.66227597799173 456.67543938198480 2.00068187861043 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -552.4000 -552.3879 -303.4039 -302.2418 -302.1860 -302.0465 -302.0236 -301.7461 -301.5696 -301.4999 -32.2761 -29.5271 -27.7828 -24.7876 -23.9660 -21.7135 -19.0241 -18.1856 -15.9381 -14.4354 -13.7409 -12.9573 -12.4833 -11.8950 -11.8425 -11.2791 -10.8321 -10.3166 -10.0954 -9.5579 -9.4650 -6.2765 -5.9234 -5.6473 -5.3984 -5.1341 6.8164 7.1803 8.3582 8.7337 9.3685 9.7920 10.1025 10.3009 10.5884 10.9887 11.5317 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C O H H H H H H H -0.857159 0.578963 0.230029 0.315801 -0.414899 -0.157107 -0.120079 -0.148851 -0.069592 -0.846714 0.094076 0.097033 0.062320 0.045383 0.054125 0.049832 0.086838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C O H H H H H H H 0.852256 -2.232063 -0.269313 -0.277278 0.925983 0.263587 0.230567 0.246657 0.252522 0.857354 -0.263131 -0.271311 -0.276285 -0.255815 -0.261104 -0.262804 -0.259823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C O H H H H H H H 8.8572 5.4210 5.7700 5.6842 6.4149 6.1571 6.1201 6.1489 6.0696 8.8467 0.9059 0.9030 0.9377 0.9546 0.9459 0.9502 0.9132 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8572 0.5790 0.2300 0.3158 -0.4149 -0.1571 -0.1201 -0.1489 -0.0696 -0.8467 0.0941 0.0970 0.0623 0.0454 0.0541 0.0498 0.0868 1.5417 3.9189 2.6369 2.7479 3.6267 3.2577 3.2771 3.2732 3.3110 1.5511 0.9761 0.9734 0.9486 0.9709 0.9678 0.9716 0.9652 1.5417 3.9189 2.6369 2.7479 3.6267 3.2577 3.2771 3.2732 3.3110 1.5511 0.9761 0.9734 0.9486 0.9709 0.9678 0.9716 0.9652 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.6449 -0.1422 0.7009 1.6425 1.2345 -0.1223 -0.1436 -0.1041 1.2484 -0.1178 0.7198 1.1989 -0.1232 -0.1597 1.0059 1.0067 1.0040 1.2184 -0.1073 0.1144 1.0285 1.2167 -0.1069 1.0193 1.1979 1.0253 1.0161 0 1 0 2 1 2 1 9 2 3 2 4 2 5 2 7 2 8 2 9 3 4 3 5 3 6 3 8 4 10 4 11 4 12 5 6 5 7 5 8 5 13 6 7 6 8 6 14 7 8 7 15 8 16 -456.986836596 -458.861959250 0.013259280 DLPNO BASED -0.094241550 -1.969364205 -458.861959250 -458.956200801 -458.956200800711 1.969393232 0.082617342 2.052010574 -8.102632795 5.288968558 -2.813664238 -0.031344902 0.023365461 -0.007979441 SCF 3.482458544 8.851706162