Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9356,-.0965,-.7425;.5668,2.2498,.5357;-.3961,2.5127,.4546;-3.0087,.3096,.6146;-2.8151,-.0527,1.4837;.7339,2.1631,1.4774;-2.4765,-.2326,.0128;.9643,.0928,-.6402;.8027,.9974,-.1519;-1.9731,2.7621,.4232;-2.3175,3.1744,-.3703;-2.4262,1.8881,.5026;3.4687,-.706,-.8819;3.8271,-.8878,-.0093;3.2568,-1.5711,-1.2481;.1586,-1.1217,-.1511;-.0357,-.9961,1.2099;-1.063,-1.0961,-.8203;.8981,-2.2364,-.4782; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.1074649193 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 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 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.079e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9356,-.0965,-.7425;.5668,2.2498,.5357;-.3961,2.5127,.4546;-3.0087,.3096,.6146;-2.8151,-.0527,1.4837;.7339,2.1631,1.4774;-2.4765,-.2326,.0128;.9643,.0928,-.6402;.8027,.9974,-.1519;-1.9731,2.7621,.4232;-2.3175,3.1744,-.3703;-2.4262,1.8881,.5026;3.4687,-.706,-.8819;3.8271,-.8878,-.0093;3.2568,-1.5711,-1.2481;.1586,-1.1217,-.1511;-.0357,-.9961,1.2099;-1.063,-1.0961,-.8203;.8981,-2.2364,-.4782; -705.39919533 553.10746492 -1258.50666025 -2080.52046359 822.01380334 -1406.60585310 701.20665776 2.00597903 40.999983907360 40.999983907360 81.999967814719 -44.222686870084 -3.738011392496 -47.960698262580 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 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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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6061 -681.4478 -681.4076 -531.6941 -531.4705 -530.9019 -530.6003 -530.4825 -192.2077 -35.5716 -34.3082 -34.2195 -31.9318 -31.5037 -30.9310 -30.6363 -30.1997 -17.9236 -17.6774 -17.3657 -16.8324 -16.4940 -16.4134 -15.8610 -15.1725 -14.9642 -13.8574 -13.5368 -13.1507 -12.9318 -12.5965 -12.3375 -12.0691 -11.9918 -11.6898 -11.4272 -11.3285 -11.1165 -10.7291 -10.4386 -10.2530 2.4736 2.9372 3.8719 4.3279 4.7913 5.8662 6.7241 7.2365 7.7759 8.0131 8.5643 9.0861 10.0215 10.3694 10.8905 13.0664 14.3895 15.2007 21.5628 21.7809 22.7306 22.8446 23.5613 24.0020 24.7024 25.1907 25.3858 25.4325 26.0817 27.0467 27.4139 27.9403 28.3711 29.3429 29.8959 30.0429 30.5866 31.2929 31.5940 31.8929 32.0657 32.6461 32.7791 32.9329 33.3009 33.5444 34.0389 34.1687 34.5359 35.2229 35.5626 35.9578 36.3292 36.9386 37.1125 37.6735 38.1164 39.6931 40.6239 41.6775 45.4513 45.5606 45.6920 46.8691 47.2269 47.3797 47.4998 47.6841 47.8039 48.0253 48.2086 48.3901 48.5389 48.6146 49.0063 49.0936 49.4074 49.6703 50.2454 51.3702 51.9903 52.7318 53.1124 53.8125 54.6747 56.3709 58.9621 63.8239 66.4128 66.8395 67.4311 68.4409 68.9783 69.8136 70.2697 71.8067 73.9776 74.1992 74.8954 76.5700 79.7813 81.5403 88.5537 89.0541 89.3175 270.1236 687.5028 688.8242 692.3028 695.4251 697.5707 890.6074 891.4752 899.5461 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.505405 -0.875796 0.478395 -0.855129 0.435784 0.435792 0.473062 -0.810857 0.520457 -0.876979 0.429809 0.464825 -0.811233 0.443250 0.454988 0.731141 -0.382659 -0.383403 -0.376851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4946 8.8758 0.5216 8.8551 0.5642 0.5642 0.5269 8.8109 0.4795 8.8770 0.5702 0.5352 8.8112 0.5568 0.5450 4.2689 9.3827 9.3834 9.3769 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5054 -0.8758 0.4784 -0.8551 0.4358 0.4358 0.4731 -0.8109 0.5205 -0.8770 0.4298 0.4648 -0.8112 0.4432 0.4550 0.7311 -0.3827 -0.3834 -0.3769 0.7651 1.6840 0.7980 1.6965 0.7930 0.7919 0.7898 1.8234 0.7504 1.6648 0.7967 0.8086 1.7452 0.7846 0.7812 3.6220 1.0244 1.0356 1.0312 0.7651 1.6840 0.7980 1.6965 0.7930 0.7919 0.7898 1.8234 0.7504 1.6648 0.7967 0.8086 1.7452 0.7846 0.7812 3.6220 1.0244 1.0356 1.0312 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 0.5959 0.1654 0.6022 0.7891 0.2443 0.1939 0.7903 0.6966 0.1653 0.4984 0.6783 0.7958 0.6424 0.7845 0.7664 0.9799 0.9081 0.9803 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006530360 -705.340274216140 0.24638 0.81584 1.06222 12.75060 -12.15214 0.59846 1.55935 -1.03464 0.52471 1.32732 3.37379 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9355,-.0955,-.7444;.5667,2.2497,.5348;-.3966,2.5118,.4555;-3.01,.3084,.6134;-2.8201,-.0532,1.4822;.7353,2.1628,1.4762;-2.4756,-.2331,.0141;.9647,.0931,-.6407;.8037,.9974,-.1519;-1.973,2.7616,.4246;-2.3174,3.1767,-.3681;-2.4269,1.8881,.5021;3.4681,-.7071,-.8826;3.8282,-.8875,-.0103;3.2576,-1.5729,-1.2474;.1594,-1.1211,-.1504;-.0364,-.9938,1.2104;-1.0618,-1.0961,-.8203;.8993,-2.2365,-.4762; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.1091856745 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 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 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.080e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9355,-.0955,-.7444;.5667,2.2497,.5348;-.3966,2.5118,.4555;-3.01,.3084,.6134;-2.8201,-.0532,1.4822;.7353,2.1628,1.4762;-2.4756,-.2331,.0141;.9647,.0931,-.6407;.8037,.9974,-.1519;-1.973,2.7616,.4246;-2.3174,3.1767,-.3681;-2.4269,1.8881,.5021;3.4681,-.7071,-.8826;3.8282,-.8875,-.0103;3.2576,-1.5729,-1.2474;.1594,-1.1211,-.1504;-.0364,-.9938,1.2104;-1.0618,-1.0961,-.8203;.8993,-2.2365,-.4762; -705.39918567 553.10918567 -1258.50837134 -2080.52590394 822.01753260 -1406.60787315 701.20868748 2.00597611 40.999983863502 40.999983863502 81.999967727003 -44.223028930753 -3.738022987239 -47.961051917992 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 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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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6031 -681.4462 -681.4066 -531.6908 -531.4686 -530.9010 -530.5896 -530.4880 -192.2086 -35.5672 -34.3041 -34.2164 -31.9319 -31.5038 -30.9323 -30.6406 -30.2021 -17.9244 -17.6777 -17.3635 -16.8321 -16.4946 -16.4203 -15.8590 -15.1695 -14.9612 -13.8570 -13.5359 -13.1479 -12.9300 -12.5932 -12.3366 -12.0670 -11.9895 -11.6895 -11.4250 -11.3267 -11.1148 -10.7287 -10.4389 -10.2549 2.4758 2.9395 3.8768 4.3261 4.7938 5.8728 6.7319 7.2350 7.7752 8.0112 8.5662 9.0853 10.0324 10.3731 10.8927 13.0645 14.3858 15.1983 21.5644 21.7839 22.7331 22.8533 23.5672 24.0001 24.7033 25.1888 25.3900 25.4320 26.0898 27.0490 27.4123 27.9389 28.3740 29.3450 29.9007 30.0425 30.5823 31.2988 31.5957 31.8918 32.0682 32.6530 32.7832 32.9361 33.3047 33.5456 34.0465 34.1686 34.5375 35.2243 35.5628 35.9597 36.3333 36.9408 37.1127 37.6694 38.1191 39.6910 40.6193 41.6761 45.4370 45.5573 45.6911 46.8728 47.2278 47.3826 47.5009 47.6851 47.8019 48.0245 48.2075 48.3892 48.5369 48.6151 49.0036 49.0897 49.4096 49.6765 50.2571 51.3670 51.9874 52.7303 53.1174 53.8152 54.6721 56.3751 58.9622 63.8288 66.4136 66.8369 67.4591 68.4508 68.9640 69.8093 70.2699 71.8109 74.0157 74.2155 74.8842 76.5756 79.7985 81.5434 88.5444 89.0430 89.3223 270.1166 687.5049 688.8312 692.3083 695.4260 697.5756 890.6075 891.4674 899.5399 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.505486 -0.875837 0.478450 -0.855244 0.435753 0.435768 0.473070 -0.810727 0.520473 -0.876891 0.429846 0.464874 -0.811333 0.443199 0.454976 0.731618 -0.382875 -0.383416 -0.377190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4945 8.8758 0.5216 8.8552 0.5642 0.5642 0.5269 8.8107 0.4795 8.8769 0.5702 0.5351 8.8113 0.5568 0.5450 4.2684 9.3829 9.3834 9.3772 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5055 -0.8758 0.4784 -0.8552 0.4358 0.4358 0.4731 -0.8107 0.5205 -0.8769 0.4298 0.4649 -0.8113 0.4432 0.4550 0.7316 -0.3829 -0.3834 -0.3772 0.7650 1.6839 0.7979 1.6963 0.7930 0.7919 0.7899 1.8236 0.7504 1.6649 0.7966 0.8086 1.7450 0.7846 0.7812 3.6214 1.0242 1.0355 1.0308 0.7650 1.6839 0.7979 1.6963 0.7930 0.7919 0.7899 1.8236 0.7504 1.6649 0.7966 0.8086 1.7450 0.7846 0.7812 3.6214 1.0242 1.0355 1.0308 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 0.5961 0.1651 0.6021 0.7891 0.2443 0.1939 0.7903 0.6966 0.1651 0.4984 0.6784 0.7958 0.6425 0.7846 0.7665 0.9796 0.9081 0.9799 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006529782 -705.340281115359 0.24272 0.82051 1.06322 12.74703 -12.14494 0.60209 1.55452 -1.02902 0.52550 1.33008 3.38079 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9361,-.0956,-.7451;.5672,2.2495,.5343;-.3964,2.511,.4554;-3.0116,.3079,.6115;-2.8254,-.054,1.4809;.7363,2.1622,1.4756;-2.4758,-.2337,.0135;.9653,.093,-.6413;.804,.9978,-.1535;-1.9725,2.7614,.4263;-2.3172,3.1775,-.3656;-2.4271,1.8883,.5035;3.4694,-.7077,-.8842;3.8295,-.8866,-.0115;3.2571,-1.5741,-1.2465;.1598,-1.1204,-.1497;-.0369,-.9905,1.2108;-1.0611,-1.0968,-.8203;.9002,-2.2364,-.4732; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.0775157178 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 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 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.081e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9361,-.0956,-.7451;.5672,2.2495,.5343;-.3964,2.511,.4554;-3.0116,.3079,.6115;-2.8254,-.054,1.4809;.7363,2.1622,1.4756;-2.4758,-.2337,.0135;.9653,.093,-.6413;.804,.9978,-.1535;-1.9725,2.7614,.4263;-2.3172,3.1775,-.3656;-2.4271,1.8883,.5035;3.4694,-.7077,-.8842;3.8295,-.8866,-.0115;3.2571,-1.5741,-1.2465;.1598,-1.1204,-.1497;-.0369,-.9905,1.2108;-1.0611,-1.0968,-.8203;.9002,-2.2364,-.4732; -705.39918412 553.07751572 -1258.47669984 -2080.46335550 821.98665567 -1406.60747830 701.20829418 2.00597667 40.999983380791 40.999983380791 81.999966761582 -44.222968834154 -3.737998718713 -47.960967552867 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 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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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6028 -681.4462 -681.4057 -531.6899 -531.4704 -530.9005 -530.5921 -530.4895 -192.2089 -35.5662 -34.3033 -34.2153 -31.9316 -31.5038 -30.9327 -30.6401 -30.2038 -17.9253 -17.6780 -17.3615 -16.8316 -16.4966 -16.4224 -15.8583 -15.1692 -14.9604 -13.8558 -13.5358 -13.1467 -12.9302 -12.5929 -12.3367 -12.0666 -11.9892 -11.6893 -11.4242 -11.3266 -11.1152 -10.7281 -10.4403 -10.2562 2.4767 2.9396 3.8754 4.3257 4.7952 5.8708 6.7312 7.2346 7.7719 8.0096 8.5666 9.0820 10.0332 10.3718 10.8943 13.0629 14.3836 15.1974 21.5651 21.7840 22.7338 22.8575 23.5707 23.9998 24.7035 25.1890 25.3902 25.4323 26.0900 27.0477 27.4114 27.9338 28.3747 29.3455 29.8984 30.0417 30.5777 31.3003 31.5951 31.8928 32.0693 32.6523 32.7822 32.9388 33.3059 33.5447 34.0507 34.1660 34.5369 35.2241 35.5596 35.9582 36.3333 36.9402 37.1074 37.6664 38.1173 39.6916 40.6148 41.6746 45.4319 45.5578 45.6902 46.8722 47.2291 47.3845 47.5044 47.6851 47.8027 48.0248 48.2065 48.3873 48.5339 48.6177 49.0035 49.0882 49.4077 49.6765 50.2571 51.3660 51.9834 52.7295 53.1176 53.8178 54.6712 56.3772 58.9643 63.8275 66.4107 66.8346 67.4587 68.4474 68.9559 69.8057 70.2690 71.8123 74.0104 74.2083 74.8795 76.5742 79.7933 81.5435 88.5413 89.0393 89.3221 270.1145 687.5053 688.8291 692.3038 695.4224 697.5717 890.6075 891.4632 899.5368 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.505405 -0.875866 0.478467 -0.855363 0.435746 0.435806 0.473118 -0.810664 0.520537 -0.876818 0.429890 0.464883 -0.811315 0.443141 0.454949 0.731786 -0.382958 -0.383401 -0.377341 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4946 8.8759 0.5215 8.8554 0.5643 0.5642 0.5269 8.8107 0.4795 8.8768 0.5701 0.5351 8.8113 0.5569 0.5451 4.2682 9.3830 9.3834 9.3773 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5054 -0.8759 0.4785 -0.8554 0.4357 0.4358 0.4731 -0.8107 0.5205 -0.8768 0.4299 0.4649 -0.8113 0.4431 0.4549 0.7318 -0.3830 -0.3834 -0.3773 0.7652 1.6839 0.7978 1.6961 0.7930 0.7919 0.7898 1.8237 0.7503 1.6650 0.7966 0.8086 1.7450 0.7847 0.7812 3.6211 1.0241 1.0356 1.0306 0.7652 1.6839 0.7978 1.6961 0.7930 0.7919 0.7898 1.8237 0.7503 1.6650 0.7966 0.8086 1.7450 0.7847 0.7812 3.6211 1.0241 1.0356 1.0306 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 0.5962 0.1651 0.6020 0.7891 0.2443 0.1939 0.7904 0.6966 0.1649 0.4983 0.6785 0.7957 0.6427 0.7846 0.7665 0.9795 0.9082 0.9797 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006528860 -705.340285265882 0.23708 0.82130 1.05838 12.74113 -12.13786 0.60327 1.54875 -1.02162 0.52714 1.32739 3.37396 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9361,-.0956,-.7451;.5672,2.2495,.5343;-.3964,2.511,.4554;-3.0116,.3079,.6115;-2.8254,-.054,1.4809;.7363,2.1622,1.4756;-2.4758,-.2337,.0135;.9653,.093,-.6413;.804,.9978,-.1535;-1.9725,2.7614,.4263;-2.3172,3.1775,-.3656;-2.4271,1.8883,.5035;3.4694,-.7077,-.8842;3.8295,-.8866,-.0115;3.2571,-1.5741,-1.2465;.1598,-1.1204,-.1497;-.0369,-.9905,1.2108;-1.0611,-1.0968,-.8203;.9002,-2.2364,-.4732; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.0775157178 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 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 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.081e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.9361,-.0956,-.7451;.5672,2.2495,.5343;-.3964,2.511,.4554;-3.0116,.3079,.6115;-2.8254,-.054,1.4809;.7363,2.1622,1.4756;-2.4758,-.2337,.0135;.9653,.093,-.6413;.804,.9978,-.1535;-1.9725,2.7614,.4263;-2.3172,3.1775,-.3656;-2.4271,1.8883,.5035;3.4694,-.7077,-.8842;3.8295,-.8866,-.0115;3.2571,-1.5741,-1.2465;.1598,-1.1204,-.1497;-.0369,-.9905,1.2108;-1.0611,-1.0968,-.8203;.9002,-2.2364,-.4732; -705.39918376 553.07751572 -1258.47669948 -2080.46333248 821.98663300 -1406.60744666 701.20826290 2.00597671 40.999983380904 40.999983380904 81.999966761808 -44.222968203653 -3.737998684923 -47.960966888576 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 -681.6024 -681.4459 -681.4052 -531.6893 -531.4716 -530.9000 -530.5926 -530.4898 -192.2087 -35.5660 -34.3031 -34.2151 -31.9316 -31.5038 -30.9327 -30.6401 -30.2038 -17.9256 -17.6781 -17.3614 -16.8314 -16.4967 -16.4224 -15.8583 -15.1691 -14.9602 -13.8557 -13.5356 -13.1466 -12.9301 -12.5928 -12.3366 -12.0666 -11.9891 -11.6892 -11.4240 -11.3264 -11.1152 -10.7280 -10.4403 -10.2563 2.4768 2.9396 3.8754 4.3257 4.7953 5.8708 6.7312 7.2346 7.7719 8.0096 8.5666 9.0819 10.0332 10.3718 10.8943 13.0630 14.3836 15.1975 21.5651 21.7840 22.7338 22.8575 23.5707 23.9998 24.7035 25.1892 25.3902 25.4323 26.0900 27.0477 27.4114 27.9338 28.3747 29.3456 29.8985 30.0417 30.5776 31.3004 31.5951 31.8928 32.0693 32.6523 32.7823 32.9389 33.3059 33.5447 34.0508 34.1661 34.5369 35.2242 35.5597 35.9583 36.3334 36.9403 37.1075 37.6665 38.1174 39.6915 40.6148 41.6746 45.4320 45.5579 45.6903 46.8723 47.2292 47.3846 47.5045 47.6851 47.8028 48.0249 48.2064 48.3873 48.5338 48.6177 49.0035 49.0883 49.4078 49.6765 50.2570 51.3659 51.9833 52.7295 53.1177 53.8178 54.6713 56.3773 58.9642 63.8277 66.4107 66.8346 67.4587 68.4475 68.9559 69.8058 70.2691 71.8124 74.0104 74.2082 74.8794 76.5742 79.7932 81.5434 88.5415 89.0394 89.3222 270.1147 687.5055 688.8291 692.3037 695.4221 697.5711 890.6078 891.4635 899.5371 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.505408 -0.875857 0.478466 -0.855370 0.435748 0.435803 0.473121 -0.810684 0.520541 -0.876823 0.429892 0.464885 -0.811305 0.443137 0.454945 0.731786 -0.382955 -0.383398 -0.377339 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4946 8.8759 0.5215 8.8554 0.5643 0.5642 0.5269 8.8107 0.4795 8.8768 0.5701 0.5351 8.8113 0.5569 0.5451 4.2682 9.3830 9.3834 9.3773 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5054 -0.8759 0.4785 -0.8554 0.4357 0.4358 0.4731 -0.8107 0.5205 -0.8768 0.4299 0.4649 -0.8113 0.4431 0.4549 0.7318 -0.3830 -0.3834 -0.3773 0.7652 1.6839 0.7978 1.6960 0.7930 0.7919 0.7898 1.8237 0.7503 1.6650 0.7966 0.8086 1.7450 0.7847 0.7812 3.6212 1.0241 1.0356 1.0307 0.7652 1.6839 0.7978 1.6960 0.7930 0.7919 0.7898 1.8237 0.7503 1.6650 0.7966 0.8086 1.7450 0.7847 0.7812 3.6212 1.0241 1.0356 1.0307 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 0.5962 0.1651 0.6020 0.7891 0.2443 0.1939 0.7904 0.6966 0.1649 0.4983 0.6784 0.7957 0.6427 0.7846 0.7665 0.9795 0.9082 0.9797 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006528860 -705.340284907515 0.23708 0.82132 1.05840 12.74113 -12.13786 0.60327 1.54875 -1.02163 0.52712 1.32740 3.37399