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Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 4433 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18-NCMe+Cl-1e-dlpno HFTyp UHF Charge 0 Mult 4 NEL 411 Dim 1957 ENuc 9393.6812537458 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 100 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 5.000e-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. (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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off 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 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 0 4 DLPNO-CCSD(T) DKH2 DKH-def2-TZVP def2-tzvp/c CPCM(acetonitrile) RIJCOSX pal nprocs=16 end %maxcore 48000 scf maxiter 300 autotrahiter 100 704.6713830000001 AuxInfo=1/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,106;111;1/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)(25,26,27,28,29,30)(31,32,33)(34,35,36)(37,38,39)(41,42,43);;;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1;;/rA:111nFeP4P4P4NC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC2N2CHHHCl0/rB:s1;s1;s1;;s5;s6;s7;s7;s9;s9;s11;s12;s2s6s12;s11;s15;s15;s15;s5;s19;s20;s20;s22;s22;s24;s25;s3s19s25;s24;s28;s28;s28;s5;s32;s33;s33;s35;s35;s37;s38;s4s32s38;s37;s41;s41;s41;s2;s45;s45;s47;s47;s47;s45;s51;s51;s51;s2;s55;s55;s57;s57;s57;s55;s61;s61;s61;s3;s65;s65;s67;s67;s67;s65;s71;s71;s71;s3;s75;s75;s77;s77;s77;s75;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4;s95;s95;s97;s97;s97;s95;s101;s101;s101;;s1s105;s105;s107;s107;s107;;/rC:-.3091,1.4462,2.7758;-1.0323,-.6841,1.9364;-1.8704,3.083,2.1366;1.7833,2.1159,1.822;-.5123,1.5344,-.1086;.0706,.2864,-.4675;.8639,.1906,-1.6159;1.0268,1.0787,-2.2246;1.4404,-1.0191,-1.9864;2.0601,-1.066,-2.883;1.2166,-2.1765,-1.2327;.4096,-2.0686,-.0955;.237,-2.9715,.4888;-.1514,-.8564,.3242;1.8458,-3.4871,-1.6125;1.8551,-3.6265,-2.7021;1.3129,-4.3334,-1.1601;2.8912,-3.5348,-1.2707;-1.9228,1.651,-.2796;-2.5555,1.0005,-1.3419;-1.9619,.3934,-2.0242;-3.9289,1.1206,-1.5327;-4.4033,.5963,-2.3634;-4.7009,1.9203,-.684;-4.0502,2.5779,.3675;-4.6554,3.1931,1.0329;-2.6788,2.4427,.609;-6.1877,2.0432,-.8621;-6.4821,1.8739,-1.9061;-6.5479,3.0343,-.5561;-6.718,1.2996,-.2473;.2335,2.6999,-.4505;-.1891,3.5063,-1.5133;-1.0726,3.2174,-2.0806;.4863,4.6778,-1.8346;.1276,5.2961,-2.6585;1.6184,5.0667,-1.1099;2.0375,4.2425,-.0607;2.9057,4.5635,.5083;1.3681,3.0654,.2979;2.3703,6.3207,-1.4553;3.02,6.6382,-.6298;1.685,7.1455,-1.693;3.0084,6.1654,-2.3388;-.404,-2.1647,2.8973;-.5739,-3.0696,2.2954;1.0925,-1.985,3.1362;1.2701,-1.1099,3.7765;1.6619,-1.8482,2.2094;1.4985,-2.8671,3.6538;-1.112,-2.3453,4.241;-.517,-3.0249,4.8697;-2.1075,-2.7867,4.1402;-1.23,-1.4037,4.793;-2.8128,-1.0799,1.4571;-3.1487,-.1272,1.0266;-2.9327,-2.1568,.3843;-2.5115,-3.1149,.7241;-2.4278,-1.8745,-.5476;-3.9954,-2.327,.1517;-3.7317,-1.4047,2.6361;-4.7723,-1.2013,2.3425;-3.5251,-.8268,3.5444;-3.6742,-2.4692,2.8978;-3.3042,3.3307,3.3061;-4.0522,3.9699,2.815;-3.9338,1.9838,3.641;-3.2428,1.3583,4.2218;-4.2383,1.4254,2.7474;-4.8276,2.132,4.2662;-2.8435,4.0289,4.586;-3.6391,3.9669,5.3434;-2.6237,5.091,4.429;-1.9473,3.5502,5.0068;-1.348,4.8138,1.6339;-.7246,4.615,.753;-2.4992,5.7124,1.2004;-3.1591,5.9674,2.042;-3.1093,5.2444,.4157;-2.1038,6.6567,.7956;-.4549,5.4809,2.6781;.127,6.2883,2.2095;.2536,4.7716,3.1252;-1.0369,5.927,3.4938;2.7809,3.3601,2.8268;2.2406,4.2983,2.6314;4.253,3.592,2.4824;4.615,4.4616,3.0517;4.4368,3.7969,1.4222;4.879,2.7381,2.7666;2.6319,3.0569,4.3178;3.0711,2.085,4.5829;1.5797,3.0437,4.6247;3.1505,3.8287,4.9065;2.9636,.7754,1.2342;2.2649,.0144,.8596;3.8861,1.1534,.0812;4.6362,1.8979,.3751;3.3254,1.5525,-.7737;4.4244,.2571,-.264;3.7267,.1576,2.4052;4.1417,-.8151,2.1024;3.0854,-.0143,3.2783;4.5669,.785,2.7264;-.239,1.1585,5.9132;-.2294,1.2742,4.76;-.3121,.9931,7.3456;.4835,.3215,7.6941;-1.3045,.5503,7.5587;-.2124,1.9646,7.8478;-3.3896,-.3621,6.724;/R:/0/N:107,47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,105,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,1,106,5,2,3,4;111/E:(2,3,4,5,6,7,8,9,10,11,12,13)(14,15,16)(18,19,20)(21,22,23)(24,25,26)(27,28,29,30,31,32)(33,34,35)(36,37,38)(39,40,41)(45,46,47);/CRV:17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,43.2,45.4,46.4,47.4; Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Fe P N C H Cl 2.4000 2.1600 1.8600 2.0400 1.3200 2.1000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 8204 Cavity Volume 6120.1486 Cavity Surface-area 2572.2777 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! 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0.9753 3.5808 0.9631 3.4344 3.4160 0.9367 3.7396 3.8523 0.9588 0.9584 0.9544 3.4966 3.6797 0.9733 3.5370 0.9609 3.5026 3.3936 0.9267 3.6785 3.8586 0.9611 0.9563 0.9536 3.7236 0.9544 3.9052 0.9682 0.9435 0.9656 3.8767 0.9608 0.9668 0.9641 3.6532 0.9567 3.8971 0.9616 0.9580 0.9626 3.8623 0.9620 0.9605 0.9551 3.7356 0.9522 3.9085 0.9596 0.9442 0.9724 3.8742 0.9634 0.9618 0.9701 3.7108 0.9412 3.8768 0.9582 0.9550 0.9629 3.8713 0.9639 0.9639 0.9620 3.7094 0.9580 3.8721 0.9645 0.9540 0.9590 3.8603 0.9615 0.9683 0.9625 3.7332 0.9484 3.8646 0.9592 0.9604 0.9662 3.8676 0.9635 0.9509 0.9564 3.5976 3.0299 3.7311 0.9505 0.9968 0.9493 0.1099 2.8893 0.0055 0.0058 0.0055 0.0077 0.1623 0.1639 0.0019 0.1732 0.0020 0.1600 0.1691 0.0020 0.1658 0.0023 0.0001 0.0000 0.0006 0.1643 0.1640 0.0019 0.1700 0.0020 0.1607 0.1688 0.0020 0.1626 0.0023 0.0001 0.0001 0.0007 0.1604 0.1600 0.0018 0.1670 0.0019 0.1563 0.1627 0.0020 0.1583 0.0022 0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0006 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 0.0006 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 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.3861 0.4347 0.4254 0.1968 1.1571 0.9522 0.9236 1.1372 0.9562 0.9394 1.1640 0.9292 0.9711 0.8829 0.8494 0.8861 1.3939 -0.1169 1.2579 1.0138 1.3190 0.9939 1.2683 1.2982 0.9127 0.9918 1.2207 0.9883 1.0011 0.9669 1.3975 1.3220 1.0096 1.3138 0.9921 1.2874 1.2654 0.9263 0.9986 1.2458 0.9912 0.9969 0.9663 1.3946 -0.1089 1.2613 1.0022 1.3268 0.9894 1.2636 1.3153 0.9174 0.9841 1.2090 1.0030 0.9865 0.9690 0.9616 0.9353 0.9176 0.9802 0.9833 0.9830 0.9852 0.9892 0.9801 0.9731 0.9289 0.8965 0.9824 0.9864 0.9834 0.9861 0.9816 0.9890 0.9667 0.9409 0.9142 0.9710 0.9851 0.9836 0.9851 0.9916 0.9806 0.9657 0.9047 0.9212 0.9855 0.9884 0.9834 0.9857 0.9950 0.9822 0.9704 0.9304 0.9295 0.9845 0.9924 0.9797 0.9838 0.9806 0.9845 0.9686 0.9288 0.9075 0.9825 0.9879 0.9848 0.9873 0.9880 0.9811 2.7483 0.8700 0.9569 0.9372 0.9561 0 1 0 2 0 3 0 105 1 13 1 44 1 54 2 26 2 64 2 74 3 39 3 84 3 94 4 5 4 18 4 31 5 6 5 11 5 13 6 7 6 8 8 9 8 10 10 11 10 14 11 12 11 13 14 15 14 16 14 17 18 19 18 26 19 20 19 21 21 22 21 23 23 24 23 27 24 25 24 26 27 28 27 29 27 30 31 32 31 37 31 39 32 33 32 34 34 35 34 36 36 37 36 40 37 38 37 39 40 41 40 42 40 43 44 45 44 46 44 50 46 47 46 48 46 49 50 51 50 52 50 53 54 55 54 56 54 60 56 57 56 58 56 59 60 61 60 62 60 63 64 65 64 66 64 70 66 67 66 68 66 69 70 71 70 72 70 73 74 75 74 76 74 80 76 77 76 78 76 79 80 81 80 82 80 83 84 85 84 86 84 90 86 87 86 88 86 89 90 91 90 92 90 93 94 95 94 96 94 100 96 97 96 98 96 99 100 101 100 102 100 103 104 105 104 106 106 107 106 108 106 109 QR-MO GENERATION Dim = 1957 Mult = 4 NEl = 411 N(DOMO) = 204 N(SOMO) = 3 N(VMO) = 1750 DLPNO BASED -0.395874549 -9.117012709 -4465.037948413 -4465.433822962 -4465.433822961559 14.554036861 -9.197954615 5.356082246 5.703766595 -2.621764330 3.082002265 -6.712508679 0.132401413 -6.580107266 SCF 9.026858070 22.944449790