Orca 6.0.0 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 C H H H H H N B B B B B B B B B B F F F F F F F F F F F F B B C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H N H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 4 4 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 3 2 2 529.8546383999998 AuxInfo=1/0/N:47,44,50,41,53,38,56,35,59,32,62,1,65,7;8,11,13,16,17,31,14,10,30,9,12,15,28,20,29,21,24,27,19,18,26,22,25,23/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)/CRV:14.4;1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:67nCHHHHHN4B6B6B6B6B6B6B6B6B6B6FFFFFFFFFFFFB6B6CHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHNHH/rB:s1;s1;;;;s1s4s5s6;;;s9;s8s10;s9;s8s11;s10s11s13;s9s10s12s14;s8s9s10s11;s8s12s13;s10;s14;s11;s16;s9;s15;s17;s12;;;s8;s13;s12s13s14s15s17s26;s8s9s12s16s17s27;s1;s32;s32;s32;s35;s35;s35;s38;s38;s38;s41;s41;s41;s44;s44;s44;s47;s47;s47;s50;s50;s50;s53;s53;s53;s56;s56;s56;s59;s59;s59;s62;s62;s62;s65;s65;/rC:5.2685,.3169,-.5635;5.5385,.1136,-1.6011;6.0164,.9881,-.141;3.5905,1.2104,.3697;3.9871,1.9463,-1.0479;3.2234,.4929,-1.042;3.9738,1.0405,-.5796;.245,3.0703,.8936;-.3142,1.7417,-1.6307;-1.8512,1.8749,-.7282;-1.5096,2.7006,.83;.755,.7026,-.6693;-.4101,1.6525,1.7852;-1.6999,.9152,.7822;-.9649,.3221,-.7412;-.6474,3.2102,-.6611;1.1042,1.5099,.8745;-3.0562,2.0127,-1.3755;-2.7791,.2853,1.372;-2.4465,3.5051,1.4299;-.8681,4.4272,-1.2589;-.2305,1.7522,-3.0059;-1.3903,-.794,-1.4315;2.3578,1.3469,1.5188;1.7077,-.1237,-1.3213;.2024,-1.0345,1.4046;2.1246,3.0328,-1.19;.7727,4.1608,1.5484;-.4249,1.6085,3.1598;-.0749,.1817,.813;.9709,2.4643,-.6234;5.1711,-.974,.2387;6.168,-1.4252,.2457;4.934,-.7319,1.2799;4.1447,-1.9647,-.3039;3.1522,-1.5155,-.269;4.3523,-2.1686,-1.3616;4.0997,-3.2811,.4662;3.9738,-3.0654,1.5334;5.0619,-3.7959,.365;2.9648,-4.2039,.0141;3.0784,-5.1728,.5124;3.063,-4.4012,-1.0606;1.5781,-3.6421,.3106;1.4402,-2.6865,-.2008;1.505,-3.4093,1.3782;.4196,-4.5505,-.0827;.4742,-4.7646,-1.1575;.5088,-5.5183,.4277;-.9279,-3.911,.2371;-.9559,-2.9177,-.2152;-1.0017,-3.744,1.3177;-2.13,-4.7176,-.2387;-2.0651,-5.7408,.1514;-2.0892,-4.803,-1.3317;-3.4766,-4.1107,.1612;-4.2816,-4.7344,-.2466;-3.5824,-4.1528,1.2521;-3.6631,-2.6697,-.3015;-2.9774,-2.0133,.2371;-3.3912,-2.5816,-1.3596;-5.0808,-2.1404,-.1063;-5.3759,-2.2725,.9404;-5.7805,-2.7451,-.6969;-5.282,-.7392,-.4487;-4.7164,-.1561,.1579;-4.9418,-.5555,-1.385; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 2181 RIJ-COSX (HFX calculated with COS-X)) on IntName diamino_dodec_b12f12_2_opt_freq HFTyp RHF Charge -1 Mult 1 NEL 284 Dim 1584 ENuc 4829.6428948569 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) 1.000e-05 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. 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(alpha) 1.000 Maximum AH scaling param. 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