Orca 6.0.0 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 14s9p3d1f 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s5p3d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O 1 1 2 2 1 1 2 1 2 2 2 2 2 2 2 2 3 4 4 4 349.0991351999998 AuxInfo=1/0/N:2,6,1,8,5,10,11,7,9,4,3,15,16,12,13,14,18,19,20,17/E:(6,7)(8,9)(11,12,13)(14,15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;;s1;s1;s2;s6;s3s6;s6;s2;s2;s5;s5;s5;s8;s8;s1;s17;s17;s17;/rC:1.0435,-.0516,-.3577;-.2465,-.6069,.3057;-3.0415,.5297,1.0682;.8814,-.1727,-1.7247;2.2716,-.9294,-.0056;-1.5575,-.4354,-.5525;-1.6192,.7245,-1.2114;-2.8672,-.5374,.2933;-1.6083,-1.4421,-1.4616;-.4385,-.0598,1.5226;-.1549,-1.9595,.5144;2.3442,-1.1863,1.307;3.4163,-.3608,-.3884;2.2116,-2.1235,-.6467;-3.9167,-.6149,-.5452;-2.8772,-1.6356,1.06;1.3796,1.8003,.0716;2.0515,1.6899,1.3523;.054,2.3857,.1136;2.2034,2.2052,-1.0479; Method Hartree-Fock(GTOs) IntName PFPeS_P3A_S_Int HFTyp UHF Charge -1 Mult 1 NEL 170 Dim 631 ENuc 2316.6228436283 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 50 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) def2-TZVPP def2-TZVPP/C VeryTightSCF TightPNO maxcore 6500 pal nprocs 8 scf HFTyp UHF 349.0991351999998 AuxInfo=1/0/N:2,6,1,8,5,10,11,7,9,4,3,15,16,12,13,14,18,19,20,17/E:(6,7)(8,9)(11,12,13)(14,15,16)(17,18,19)/CRV:17.1,18.1,19.1/rA:20nCCFFCCFCFFFFFFFFSO1O1O1/rB:s1;;s1;s1;s2;s6;s3s6;s6;s2;s2;s5;s5;s5;s8;s8;s1;s17;s17;s17;/rC:1.0435,-.0516,-.3577;-.2465,-.6069,.3057;-3.0415,.5297,1.0682;.8814,-.1727,-1.7247;2.2716,-.9294,-.0056;-1.5575,-.4354,-.5525;-1.6192,.7245,-1.2114;-2.8672,-.5374,.2933;-1.6083,-1.4421,-1.4616;-.4385,-.0598,1.5226;-.1549,-1.9595,.5144;2.3442,-1.1863,1.307;3.4163,-.3608,-.3884;2.2116,-2.1235,-.6467;-3.9167,-.6149,-.5452;-2.8772,-1.6356,1.06;1.3796,1.8003,.0716;2.0515,1.6899,1.3523;.054,2.3857,.1136;2.2034,2.2052,-1.0479; -1905.98442424823224 2316.62284362833543 -4222.60726787656768 -7290.59521818009034 3067.98795030352267 -3810.22354879232898 1904.23912454409674 2.00091653389621 -0.000000 0.0 0.000000 -0.000000 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 47 48 49 50 51 52 53 54 55 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-244.8646 -181.9237 -181.8880 -181.8857 -45.2102 -44.1532 -43.7639 -43.2644 -42.6094 -42.4871 -41.9372 -41.6496 -41.5500 -41.4173 -41.3467 -36.1645 -32.1515 -32.1273 -27.5669 -26.5076 -24.4728 -22.9330 -21.9432 -20.8922 -20.6893 -20.6079 -19.9665 -19.7779 -19.6572 -19.4149 -19.0894 -18.7275 -18.2618 -17.8061 -17.4870 -17.3605 -17.2753 -16.9674 -16.5593 -16.5125 -16.4736 -16.2952 -16.1087 -16.0543 -15.8866 -15.7782 -15.6696 -15.4986 -15.1230 -15.0548 -14.9723 -14.9045 -14.6735 -14.2079 -13.8095 -13.7462 -13.7128 -13.0410 -11.4242 -10.3638 -10.3041 -9.2211 -9.1674 -8.3791 -7.8636 7.9387 8.3980 8.8123 9.5643 9.7639 10.2143 10.6817 10.7835 11.2016 11.6375 11.8944 UP 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 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 94 95 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2504.3745 -714.8026 -714.7274 -714.6908 -714.2633 -714.1470 -713.9105 -713.8795 -713.7989 -713.7058 -713.6667 -713.1863 -554.8034 -554.7964 -554.7738 -311.3864 -310.4798 -309.5140 -309.2497 -306.6335 -244.8646 -181.9237 -181.8880 -181.8857 -45.2102 -44.1532 -43.7639 -43.2644 -42.6094 -42.4871 -41.9372 -41.6496 -41.5500 -41.4173 -41.3467 -36.1645 -32.1515 -32.1273 -27.5669 -26.5076 -24.4728 -22.9330 -21.9432 -20.8922 -20.6893 -20.6079 -19.9665 -19.7779 -19.6572 -19.4149 -19.0894 -18.7275 -18.2618 -17.8061 -17.4870 -17.3605 -17.2753 -16.9674 -16.5593 -16.5125 -16.4736 -16.2952 -16.1087 -16.0543 -15.8866 -15.7782 -15.6696 -15.4986 -15.1230 -15.0548 -14.9723 -14.9045 -14.6735 -14.2079 -13.8095 -13.7462 -13.7128 -13.0410 -11.4242 -10.3638 -10.3041 -9.2211 -9.1674 -8.3791 -7.8636 7.9387 8.3980 8.8123 9.5643 9.7639 10.2143 10.6817 10.7835 11.2016 11.6375 11.8944 DOWN -1.0000000 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O 0.195774 0.376196 -0.215020 -0.274978 0.627735 0.506202 -0.208035 0.617695 -0.246864 -0.231031 -0.259170 -0.236039 -0.222818 -0.256991 -0.238878 -0.234608 1.229890 -0.639637 -0.649323 -0.640100 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O -0.329070 -0.365133 0.184787 0.111142 -0.542725 -0.369723 0.199125 -0.525074 0.150213 0.174697 0.131465 0.165239 0.175862 0.127899 0.151929 0.164142 0.582771 -0.397475 -0.398084 -0.391988 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O 5.8042 5.6238 9.2150 9.2750 5.3723 5.4938 9.2080 5.3823 9.2469 9.2310 9.2592 9.2360 9.2228 9.2570 9.2389 9.2346 14.7701 8.6396 8.6493 8.6401 6.0000 6.0000 9.0000 9.0000 6.0000 6.0000 9.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 16.0000 8.0000 8.0000 8.0000 0.1958 0.3762 -0.2150 -0.2750 0.6277 0.5062 -0.2080 0.6177 -0.2469 -0.2310 -0.2592 -0.2360 -0.2228 -0.2570 -0.2389 -0.2346 1.2299 -0.6396 -0.6493 -0.6401 3.8415 4.2109 1.0659 0.9669 4.2975 4.1078 1.0733 4.2896 1.0218 1.0362 0.9899 1.0328 1.0471 0.9975 1.0259 1.0402 6.0113 1.7736 1.7663 1.7925 3.8415 4.2109 1.0659 0.9669 4.2975 4.1078 1.0733 4.2896 1.0218 1.0362 0.9899 1.0328 1.0471 0.9975 1.0259 1.0402 6.0113 1.7736 1.7663 1.7925 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 0.0000 -0.0000 -0.0000 1.0254 0.8899 0.9993 0.7877 0.9891 1.0280 0.9675 1.0952 1.0573 1.0837 1.0247 1.0632 0.9874 1.0058 1.0445 1.0586 1.7129 1.7072 1.7391 0 1 0 3 0 4 0 16 1 5 1 9 1 10 2 7 4 11 4 12 4 13 5 6 5 7 5 8 7 14 7 15 16 17 16 18 16 19 QR-MO GENERATION Dim = 631 Mult = 1 NEl = 170 N(DOMO) = 85 N(SOMO) = 0 N(VMO) = 546 DLPNO BASED -0.150848592 -4.551422708 -1910.384998365 -1910.535846957 -1910.535846957337 4.638062840 -6.719785999 -2.081723158 6.849883224 -9.409651531 -2.559768308 0.343548205 -0.379015239 -0.035467034 SCF 3.299582247 8.386871557