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:-.8174,1.2478,-.509;2.1447,1.8669,.08;2.0178,2.4572,.8258;-3.0797,-.4649,.9611;-2.5661,-.7041,1.7376;2.6431,1.0884,.4238;-2.6987,-1.0038,.2561;.0267,.7761,-.8268;.8563,1.2687,-.4975;-2.1148,1.8619,.0324;-2.5761,1.095,.449;-2.6927,2.1767,-.6665;3.1728,-.4663,.967;3.3012,-.9487,.1443;2.3596,-.8431,1.3239;.0589,-.7364,-.5865;1.1644,-1.2213,-1.2357;.1419,-.9742,.792;-1.1292,-1.2454,-1.0837; 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 564.5142923416 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 2.107e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:-.8174,1.2478,-.509;2.1447,1.8669,.08;2.0178,2.4572,.8258;-3.0797,-.4649,.9611;-2.5661,-.7041,1.7376;2.6431,1.0884,.4238;-2.6987,-1.0038,.2561;.0267,.7761,-.8268;.8563,1.2687,-.4975;-2.1148,1.8619,.0324;-2.5761,1.095,.449;-2.6927,2.1767,-.6665;3.1728,-.4663,.967;3.3012,-.9487,.1443;2.3596,-.8431,1.3239;.0589,-.7364,-.5865;1.1644,-1.2213,-1.2357;.1419,-.9742,.792;-1.1292,-1.2454,-1.0837; -705.40407736 564.51429234 -1269.91836970 -2103.03540322 833.11703352 -1406.58244718 701.17836982 2.00602658 40.999986980324 40.999986980324 81.999973960648 -44.216283958442 -3.736863625807 -47.953147584249 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 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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 -681.7032 -681.6921 -681.4989 -531.5019 -531.0858 -531.0535 -531.0181 -531.0049 -192.3151 -35.6930 -34.4241 -34.3410 -31.8434 -31.2691 -31.1200 -30.8123 -30.6580 -17.8981 -17.7280 -17.0094 -16.8785 -16.7433 -16.6604 -16.0052 -15.3054 -15.0697 -13.8161 -13.5356 -13.2066 -12.8983 -12.6475 -12.5828 -12.5160 -12.0314 -11.9063 -11.5280 -11.4365 -10.9562 -10.8459 -10.6989 -10.6022 2.5813 3.0277 3.7868 4.0484 5.4786 5.5894 6.4254 7.4541 7.6805 8.1390 8.2714 8.6254 9.6101 10.1022 10.8200 13.0936 14.3646 15.0938 21.6012 22.1700 22.4473 23.0105 23.4727 24.1666 24.7189 25.0147 25.2400 26.2680 26.3113 26.8644 27.1363 28.0223 28.1214 29.6109 29.8305 30.1046 30.4584 30.8573 31.0196 31.4018 31.9135 32.3262 32.5509 32.7678 33.7127 33.8003 34.0521 34.2806 34.5725 35.0838 35.5208 35.8494 36.5431 36.9886 37.5360 38.0939 39.3822 39.8888 40.7476 41.9739 45.0767 45.7041 45.9696 46.7392 46.8833 47.3161 47.5220 47.6869 47.7464 47.8620 47.9536 48.0829 48.3234 48.4055 48.5674 48.7316 48.8294 48.9062 49.1273 51.7210 52.0458 52.6589 52.7487 53.6714 57.0072 57.5115 59.1207 64.8605 65.2866 67.0768 67.7838 68.0559 68.2642 69.1175 69.6172 72.1817 72.3143 73.7769 73.9841 75.2970 79.0157 82.2130 88.3297 88.9726 89.5129 270.0234 687.2310 688.1183 692.3419 693.9099 697.6185 890.6364 892.2363 900.1294 -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 0.507052 -0.861807 0.433736 -0.836396 0.440274 0.466029 0.462781 -0.806487 0.513327 -0.865696 0.466371 0.437507 -0.829784 0.448700 0.452935 0.724323 -0.364396 -0.407672 -0.380797 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 0.4929 8.8618 0.5663 8.8364 0.5597 0.5340 0.5372 8.8065 0.4867 8.8657 0.5336 0.5625 8.8298 0.5513 0.5471 4.2757 9.3644 9.4077 9.3808 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 0.5071 -0.8618 0.4337 -0.8364 0.4403 0.4660 0.4628 -0.8065 0.5133 -0.8657 0.4664 0.4375 -0.8298 0.4487 0.4529 0.7243 -0.3644 -0.4077 -0.3808 0.7679 1.6927 0.7935 1.7183 0.7900 0.8061 0.7905 1.8298 0.7599 1.6921 0.8064 0.7904 1.7271 0.7869 0.7924 3.6351 1.0484 0.9961 1.0333 0.7679 1.6927 0.7935 1.7183 0.7900 0.8061 0.7905 1.8298 0.7599 1.6921 0.8064 0.7904 1.7271 0.7869 0.7924 3.6351 1.0484 0.9961 1.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5412 0.2201 0.7917 0.6468 0.2150 0.7859 0.7293 0.1606 0.1581 0.5396 0.6963 0.6448 0.7892 0.7734 0.7534 0.9961 0.9128 0.9358 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006922368 -705.344101110284 -0.60219 0.25476 -0.34743 9.65626 -8.71813 0.93813 5.61438 -4.73742 0.87696 1.33036 3.38150 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:-.8175,1.2474,-.5098;2.1449,1.8677,.0795;2.0192,2.4612,.8229;-3.0791,-.4648,.9629;-2.5644,-.7066,1.7375;2.6433,1.0905,.4262;-2.7001,-1.0019,.2555;.0267,.7752,-.8264;.8559,1.2681,-.4967;-2.1137,1.8622,.0338;-2.5749,1.0941,.4484;-2.6919,2.1774,-.6647;3.1706,-.465,.9675;3.3043,-.9504,.1476;2.3572,-.8429,1.3196;.0578,-.7372,-.5869;1.1646,-1.223,-1.2343;.1388,-.976,.7913;-1.1294,-1.2456,-1.0867; 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 564.5038737247 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 2.108e-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 0.015 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:-.8175,1.2474,-.5098;2.1449,1.8677,.0795;2.0192,2.4612,.8229;-3.0791,-.4648,.9629;-2.5644,-.7066,1.7375;2.6433,1.0905,.4262;-2.7001,-1.0019,.2555;.0267,.7752,-.8264;.8559,1.2681,-.4967;-2.1137,1.8622,.0338;-2.5749,1.0941,.4484;-2.6919,2.1774,-.6647;3.1706,-.465,.9675;3.3043,-.9504,.1476;2.3572,-.8429,1.3196;.0578,-.7372,-.5869;1.1646,-1.223,-1.2343;.1388,-.976,.7913;-1.1294,-1.2456,-1.0867; -705.40405697 564.50387372 -1269.90793069 -2103.01430964 833.10637895 -1406.58533320 701.18127623 2.00602238 40.999986540992 40.999986540992 81.999973081984 -44.216692635312 -3.736881023958 -47.953573659270 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 -681.7021 -681.6918 -681.4921 -531.5037 -531.0895 -531.0533 -531.0137 -531.0020 -192.3135 -35.6904 -34.4220 -34.3356 -31.8456 -31.2718 -31.1251 -30.8161 -30.6605 -17.8987 -17.7300 -17.0099 -16.8767 -16.7453 -16.6609 -16.0051 -15.3036 -15.0659 -13.8170 -13.5385 -13.2070 -12.8959 -12.6490 -12.5838 -12.5133 -12.0308 -11.9035 -11.5247 -11.4361 -10.9563 -10.8465 -10.7022 -10.6023 2.5830 3.0303 3.7879 4.0502 5.4862 5.5875 6.4252 7.4548 7.6824 8.1456 8.2735 8.6234 9.6067 10.1045 10.8256 13.0958 14.3652 15.0957 21.6036 22.1714 22.4437 23.0133 23.4711 24.1691 24.7252 25.0168 25.2432 26.2711 26.3202 26.8729 27.1350 28.0178 28.1250 29.6118 29.8298 30.1154 30.4610 30.8555 31.0145 31.4006 31.9123 32.3288 32.5547 32.7694 33.7159 33.7933 34.0553 34.2757 34.5774 35.0904 35.5253 35.8505 36.5455 36.9889 37.5374 38.0969 39.3809 39.8843 40.7451 41.9759 45.0759 45.7102 45.9769 46.7383 46.8872 47.3128 47.5199 47.6855 47.7450 47.8550 47.9482 48.0862 48.3254 48.4015 48.5644 48.7314 48.8232 48.9128 49.1276 51.7197 52.0500 52.6554 52.7458 53.6654 57.0163 57.5164 59.1333 64.8833 65.2848 67.0789 67.7818 68.0702 68.2791 69.1100 69.6160 72.2035 72.3164 73.7777 73.9830 75.2962 79.0159 82.2198 88.3385 88.9709 89.5050 270.0251 687.2363 688.1205 692.3441 693.9124 697.6146 890.6394 892.2391 900.1295 -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 0.506979 -0.861875 0.433685 -0.836315 0.440450 0.466155 0.462659 -0.806309 0.513332 -0.865562 0.466324 0.437436 -0.829824 0.448559 0.453041 0.724418 -0.364936 -0.407574 -0.380642 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 0.4930 8.8619 0.5663 8.8363 0.5595 0.5338 0.5373 8.8063 0.4867 8.8656 0.5337 0.5626 8.8298 0.5514 0.5470 4.2756 9.3649 9.4076 9.3806 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 0.5070 -0.8619 0.4337 -0.8363 0.4405 0.4662 0.4627 -0.8063 0.5133 -0.8656 0.4663 0.4374 -0.8298 0.4486 0.4530 0.7244 -0.3649 -0.4076 -0.3806 0.7680 1.6926 0.7936 1.7184 0.7899 0.8059 0.7905 1.8300 0.7600 1.6922 0.8064 0.7905 1.7270 0.7869 0.7924 3.6350 1.0476 0.9962 1.0335 0.7680 1.6926 0.7936 1.7184 0.7899 0.8059 0.7905 1.8300 0.7600 1.6922 0.8064 0.7905 1.7270 0.7869 0.7924 3.6350 1.0476 0.9962 1.0335 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5412 0.2203 0.7917 0.6469 0.2150 0.7857 0.7296 0.1607 0.1579 0.5396 0.6965 0.6448 0.7892 0.7737 0.7532 0.9955 0.9128 0.9362 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006921612 -705.344110200498 -0.59203 0.24731 -0.34472 9.66514 -8.72495 0.94019 5.61529 -4.74182 0.87347 1.32881 3.37757 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:-.8153,1.2474,-.5088;2.1454,1.87,.0783;2.0222,2.4668,.8192;-3.0771,-.4645,.9627;-2.5616,-.7098,1.7354;2.6442,1.0935,.4264;-2.7026,-1.0019,.2534;.0276,.7729,-.8255;.8573,1.2657,-.4978;-2.1108,1.8629,.0354;-2.5703,1.0956,.4536;-2.6926,2.1757,-.6613;3.1664,-.4625,.9718;3.31,-.9487,.1542;2.3493,-.8413,1.3121;.0551,-.7391,-.5876;1.1627,-1.2277,-1.2336;.1341,-.9801,.7902;-1.1316,-1.2445,-1.0906; 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 564.4956350416 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 2.109e-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 0.013 sec Total time needed 0.021 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:-.8153,1.2474,-.5088;2.1454,1.87,.0783;2.0222,2.4668,.8192;-3.0771,-.4645,.9627;-2.5616,-.7098,1.7354;2.6442,1.0935,.4264;-2.7026,-1.0019,.2534;.0276,.7729,-.8255;.8573,1.2657,-.4978;-2.1108,1.8629,.0354;-2.5703,1.0956,.4536;-2.6926,2.1757,-.6613;3.1664,-.4625,.9718;3.31,-.9487,.1542;2.3493,-.8413,1.3121;.0551,-.7391,-.5876;1.1627,-1.2277,-1.2336;.1341,-.9801,.7902;-1.1316,-1.2445,-1.0906; -705.40404946 564.49563504 -1269.89968450 -2102.99767920 833.09799470 -1406.58818818 701.18413872 2.00601826 40.999983056981 40.999983056981 81.999966113962 -44.217058004961 -3.736892905704 -47.953950910665 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 -681.7070 -681.6924 -681.4781 -531.5118 -531.0889 -531.0564 -531.0185 -530.9986 -192.3130 -35.6886 -34.4216 -34.3290 -31.8502 -31.2734 -31.1313 -30.8186 -30.6627 -17.9018 -17.7372 -17.0056 -16.8759 -16.7502 -16.6596 -16.0078 -15.3033 -15.0614 -13.8186 -13.5432 -13.2088 -12.8936 -12.6523 -12.5833 -12.5115 -12.0318 -11.8985 -11.5218 -11.4377 -10.9588 -10.8487 -10.7016 -10.6037 2.5834 3.0313 3.7892 4.0511 5.4940 5.5870 6.4236 7.4543 7.6783 8.1473 8.2783 8.6214 9.5981 10.1092 10.8335 13.0994 14.3644 15.0974 21.6036 22.1644 22.4396 23.0138 23.4661 24.1716 24.7284 25.0140 25.2504 26.2716 26.3222 26.8783 27.1315 28.0159 28.1314 29.6072 29.8302 30.1304 30.4571 30.8489 31.0180 31.4005 31.9150 32.3297 32.5586 32.7740 33.7152 33.7825 34.0550 34.2679 34.5886 35.0982 35.5185 35.8580 36.5470 36.9780 37.5387 38.0865 39.4014 39.8786 40.7464 41.9824 45.0772 45.7122 45.9861 46.7379 46.8901 47.3063 47.5190 47.6892 47.7443 47.8442 47.9451 48.0857 48.3307 48.4005 48.5576 48.7231 48.8118 48.9162 49.1275 51.7203 52.0636 52.6506 52.7431 53.6544 57.0293 57.5111 59.1511 64.9040 65.2832 67.0796 67.7662 68.0496 68.2710 69.1021 69.6108 72.2186 72.3275 73.7726 73.9669 75.2920 79.0200 82.2298 88.3518 88.9672 89.4901 270.0278 687.2405 688.1219 692.3311 693.8982 697.6015 890.6392 892.2429 900.1290 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 0.507125 -0.862040 0.433787 -0.836447 0.440588 0.466097 0.462684 -0.806136 0.513410 -0.865494 0.466351 0.437451 -0.830081 0.448228 0.453420 0.724517 -0.365709 -0.407467 -0.380283 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 0.4929 8.8620 0.5662 8.8364 0.5594 0.5339 0.5373 8.8061 0.4866 8.8655 0.5336 0.5625 8.8301 0.5518 0.5466 4.2755 9.3657 9.4075 9.3803 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 0.5071 -0.8620 0.4338 -0.8364 0.4406 0.4661 0.4627 -0.8061 0.5134 -0.8655 0.4664 0.4375 -0.8301 0.4482 0.4534 0.7245 -0.3657 -0.4075 -0.3803 0.7678 1.6924 0.7935 1.7184 0.7899 0.8059 0.7905 1.8303 0.7600 1.6924 0.8063 0.7905 1.7267 0.7870 0.7922 3.6350 1.0466 0.9964 1.0339 0.7678 1.6924 0.7935 1.7184 0.7899 0.8059 0.7905 1.8303 0.7600 1.6924 0.8063 0.7905 1.7267 0.7870 0.7922 3.6350 1.0466 0.9964 1.0339 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5411 0.2202 0.7916 0.6471 0.2149 0.7855 0.7297 0.1605 0.1577 0.5397 0.6968 0.6449 0.7893 0.7743 0.7525 0.9948 0.9123 0.9370 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006921569 -705.344117289343 -0.56686 0.22610 -0.34076 9.68336 -8.74038 0.94298 5.62016 -4.75101 0.86915 1.32693 3.37279 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:-.8144,1.2464,-.5081;2.1467,1.8711,.0755;2.0247,2.4725,.8131;-3.0759,-.465,.964;-2.5572,-.7137,1.7336;2.6434,1.0954,.4279;-2.7054,-1.0004,.2511;.0282,.7711,-.8247;.8576,1.2645,-.4977;-2.108,1.863,.0387;-2.5682,1.095,.4548;-2.69,2.1774,-.6571;3.1619,-.4608,.9764;3.3159,-.9468,.1603;2.3399,-.84,1.3066;.0536,-.741,-.5886;1.1613,-1.2305,-1.234;.1314,-.9835,.7891;-1.133,-1.2442,-1.0933; 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 564.4851724959 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 2.109e-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 0.007 sec Total time needed 0.013 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:-.8144,1.2464,-.5081;2.1467,1.8711,.0755;2.0247,2.4725,.8131;-3.0759,-.465,.964;-2.5572,-.7137,1.7336;2.6434,1.0954,.4279;-2.7054,-1.0004,.2511;.0282,.7711,-.8247;.8576,1.2645,-.4977;-2.108,1.863,.0387;-2.5682,1.095,.4548;-2.69,2.1774,-.6571;3.1619,-.4608,.9764;3.3159,-.9468,.1603;2.3399,-.84,1.3066;.0536,-.741,-.5886;1.1613,-1.2305,-1.234;.1314,-.9835,.7891;-1.133,-1.2442,-1.0933; -705.40406261 564.48517250 -1269.88923511 -2102.97352647 833.08429136 -1406.58576611 701.18170349 2.00602178 40.999980504334 40.999980504334 81.999961008667 -44.216744035443 -3.736867294754 -47.953611330197 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 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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 -681.7107 -681.6951 -681.4779 -531.5126 -531.0940 -531.0549 -531.0174 -530.9986 -192.3148 -35.6904 -34.4245 -34.3289 -31.8533 -31.2731 -31.1275 -30.8180 -30.6626 -17.9026 -17.7429 -17.0068 -16.8762 -16.7485 -16.6536 -16.0108 -15.3059 -15.0618 -13.8192 -13.5428 -13.2089 -12.8938 -12.6535 -12.5843 -12.5119 -12.0340 -11.8988 -11.5234 -11.4394 -10.9604 -10.8480 -10.7030 -10.6041 2.5815 3.0302 3.7869 4.0487 5.4959 5.5827 6.4219 7.4499 7.6783 8.1487 8.2806 8.6187 9.5928 10.1116 10.8350 13.1003 14.3631 15.0981 21.6065 22.1642 22.4452 23.0136 23.4633 24.1716 24.7298 25.0087 25.2545 26.2715 26.3179 26.8777 27.1232 28.0122 28.1322 29.6053 29.8284 30.1391 30.4564 30.8433 31.0092 31.4003 31.9127 32.3294 32.5580 32.7751 33.7142 33.7746 34.0567 34.2623 34.5918 35.1050 35.5221 35.8576 36.5450 36.9643 37.5363 38.0687 39.4265 39.8751 40.7468 41.9907 45.0796 45.7076 45.9889 46.7362 46.8944 47.3060 47.5157 47.6879 47.7449 47.8404 47.9455 48.0914 48.3398 48.3968 48.5559 48.7216 48.8096 48.9133 49.1259 51.7181 52.0738 52.6459 52.7431 53.6469 57.0350 57.5055 59.1545 64.9008 65.2736 67.0777 67.7611 68.0560 68.2760 69.0975 69.6056 72.1990 72.3196 73.7703 73.9606 75.2903 79.0211 82.2327 88.3578 88.9644 89.4844 270.0274 687.2410 688.1240 692.3352 693.9011 697.5996 890.6344 892.2437 900.1307 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 0.507047 -0.862072 0.433807 -0.836298 0.440721 0.465984 0.462508 -0.805953 0.513260 -0.865377 0.466304 0.437408 -0.830206 0.447950 0.453708 0.724661 -0.365842 -0.407509 -0.380101 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 0.4930 8.8621 0.5662 8.8363 0.5593 0.5340 0.5375 8.8060 0.4867 8.8654 0.5337 0.5626 8.8302 0.5520 0.5463 4.2753 9.3658 9.4075 9.3801 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 0.5070 -0.8621 0.4338 -0.8363 0.4407 0.4660 0.4625 -0.8060 0.5133 -0.8654 0.4663 0.4374 -0.8302 0.4480 0.4537 0.7247 -0.3658 -0.4075 -0.3801 0.7679 1.6924 0.7935 1.7186 0.7899 0.8060 0.7906 1.8304 0.7603 1.6926 0.8064 0.7905 1.7265 0.7871 0.7922 3.6347 1.0463 0.9965 1.0341 0.7679 1.6924 0.7935 1.7186 0.7899 0.8060 0.7906 1.8304 0.7603 1.6926 0.8064 0.7905 1.7265 0.7871 0.7922 3.6347 1.0463 0.9965 1.0341 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5410 0.2203 0.7916 0.6471 0.2150 0.7853 0.7300 0.1606 0.1577 0.5398 0.6969 0.6449 0.7893 0.7748 0.7516 0.9950 0.9114 0.9374 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006922028 -705.344120738546 -0.55173 0.21341 -0.33832 9.70120 -8.75249 0.94872 5.62229 -4.76241 0.85987 1.32435 3.36623 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:-.8126,1.245,-.5055;2.1484,1.8723,.0705;2.0274,2.4803,.8029;-3.0745,-.4663,.9645;-2.5503,-.7186,1.7295;2.6422,1.0979,.4295;-2.7096,-1.0001,.2473;.0288,.7691,-.8246;.8587,1.2629,-.5003;-2.1038,1.863,.0442;-2.5648,1.095,.4594;-2.6863,2.1801,-.65;3.1524,-.4579,.9842;3.3248,-.9446,.1718;2.3249,-.8392,1.3004;.0524,-.7434,-.5908;1.1585,-1.2335,-1.2376;.1314,-.9877,.787;-1.1355,-1.2439,-1.0948; 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 564.5344980391 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 2.107e-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 0.015 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:-.8126,1.245,-.5055;2.1484,1.8723,.0705;2.0274,2.4803,.8029;-3.0745,-.4663,.9645;-2.5503,-.7186,1.7295;2.6422,1.0979,.4295;-2.7096,-1.0001,.2473;.0288,.7691,-.8246;.8587,1.2629,-.5003;-2.1038,1.863,.0442;-2.5648,1.095,.4594;-2.6863,2.1801,-.65;3.1524,-.4579,.9842;3.3248,-.9446,.1718;2.3249,-.8392,1.3004;.0524,-.7434,-.5908;1.1585,-1.2335,-1.2376;.1314,-.9877,.787;-1.1355,-1.2439,-1.0948; -705.40410998 564.53449804 -1269.93860802 -2103.07366751 833.13505949 -1406.58270162 701.17859164 2.00602631 40.999977274411 40.999977274411 81.999954548823 -44.216411846627 -3.736869132047 -47.953280978675 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 -681.7184 -681.6967 -681.4737 -531.5128 -531.0962 -531.0533 -531.0102 -530.9927 -192.3154 -35.6920 -34.4266 -34.3302 -31.8533 -31.2700 -31.1197 -30.8141 -30.6582 -17.9007 -17.7465 -17.0067 -16.8746 -16.7445 -16.6503 -16.0128 -15.3075 -15.0621 -13.8182 -13.5412 -13.2077 -12.8914 -12.6519 -12.5836 -12.5099 -12.0336 -11.8978 -11.5245 -11.4399 -10.9615 -10.8443 -10.7012 -10.5999 2.5821 3.0314 3.7859 4.0473 5.5060 5.5812 6.4232 7.4445 7.6803 8.1513 8.2856 8.6176 9.5898 10.1172 10.8342 13.0996 14.3634 15.1019 21.6119 22.1627 22.4617 23.0128 23.4641 24.1690 24.7261 25.0022 25.2654 26.2714 26.3106 26.8757 27.1159 28.0065 28.1347 29.6138 29.8287 30.1550 30.4557 30.8434 31.0008 31.4033 31.9133 32.3339 32.5566 32.7804 33.7129 33.7705 34.0596 34.2588 34.5975 35.1139 35.5263 35.8613 36.5403 36.9364 37.5355 38.0261 39.4732 39.8805 40.7550 42.0019 45.0831 45.7054 45.9909 46.7359 46.9032 47.3096 47.5155 47.6892 47.7479 47.8384 47.9504 48.0994 48.3536 48.3982 48.5572 48.7192 48.8105 48.9113 49.1277 51.7172 52.0870 52.6410 52.7436 53.6406 57.0394 57.5023 59.1505 64.9075 65.2636 67.0701 67.7631 68.0522 68.2852 69.0978 69.6011 72.1869 72.3146 73.7694 73.9577 75.2941 79.0306 82.2340 88.3596 88.9647 89.4922 270.0271 687.2497 688.1299 692.3333 693.9003 697.5998 890.6257 892.2484 900.1363 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 0.507020 -0.862179 0.433778 -0.836188 0.440803 0.465982 0.462326 -0.806048 0.513144 -0.865319 0.466293 0.437414 -0.830576 0.447500 0.454283 0.724954 -0.365255 -0.407894 -0.380037 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 0.4930 8.8622 0.5662 8.8362 0.5592 0.5340 0.5377 8.8060 0.4869 8.8653 0.5337 0.5626 8.8306 0.5525 0.5457 4.2750 9.3653 9.4079 9.3800 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 0.5070 -0.8622 0.4338 -0.8362 0.4408 0.4660 0.4623 -0.8060 0.5131 -0.8653 0.4663 0.4374 -0.8306 0.4475 0.4543 0.7250 -0.3653 -0.4079 -0.3800 0.7679 1.6922 0.7935 1.7188 0.7899 0.8060 0.7907 1.8302 0.7606 1.6926 0.8064 0.7905 1.7259 0.7871 0.7923 3.6342 1.0470 0.9962 1.0342 0.7679 1.6922 0.7935 1.7188 0.7899 0.8060 0.7907 1.8302 0.7606 1.6926 0.8064 0.7905 1.7259 0.7871 0.7923 3.6342 1.0470 0.9962 1.0342 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5410 0.2204 0.7917 0.6471 0.2151 0.7852 0.7303 0.1606 0.1578 0.5399 0.6967 0.6449 0.7893 0.7756 0.7500 0.9964 0.9095 0.9376 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006923206 -705.344124387228 -0.53360 0.20406 -0.32954 9.72247 -8.76823 0.95424 5.63166 -4.78258 0.84908 1.31913 3.35297 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:-.8122,1.2442,-.5041;2.1493,1.872,.0667;2.0282,2.4829,.7966;-3.0739,-.4676,.9648;-2.5468,-.7209,1.7274;2.6401,1.0974,.4294;-2.7108,-1.0002,.2458;.0286,.7689,-.8256;.8593,1.2625,-.5026;-2.1017,1.8627,.0484;-2.564,1.0943,.4613;-2.6832,2.1832,-.645;3.1479,-.4568,.9896;3.327,-.9439,.1795;2.3179,-.8368,1.3003;.0528,-.7442,-.5932;1.1574,-1.2337,-1.2416;.1333,-.9894,.7848;-1.1365,-1.2441,-1.0951; 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 564.5521886658 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 2.106e-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 0.009 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:-.8122,1.2442,-.5041;2.1493,1.872,.0667;2.0282,2.4829,.7966;-3.0739,-.4676,.9648;-2.5468,-.7209,1.7274;2.6401,1.0974,.4294;-2.7108,-1.0002,.2458;.0286,.7689,-.8256;.8593,1.2625,-.5026;-2.1017,1.8627,.0484;-2.564,1.0943,.4613;-2.6832,2.1832,-.645;3.1479,-.4568,.9896;3.327,-.9439,.1795;2.3179,-.8368,1.3003;.0528,-.7442,-.5932;1.1574,-1.2337,-1.2416;.1333,-.9894,.7848;-1.1365,-1.2441,-1.0951; -705.40412668 564.55218867 -1269.95631535 -2103.10453759 833.14822224 -1406.58455826 701.18043158 2.00602369 40.999976970343 40.999976970343 81.999953940687 -44.216632078376 -3.736896748418 -47.953528826794 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 -681.7188 -681.6973 -681.4795 -531.5134 -531.0981 -531.0535 -531.0105 -530.9949 -192.3183 -35.6941 -34.4277 -34.3352 -31.8535 -31.2719 -31.1226 -30.8162 -30.6600 -17.9008 -17.7468 -17.0098 -16.8769 -16.7427 -16.6622 -16.0138 -15.3090 -15.0653 -13.8184 -13.5419 -13.2083 -12.8933 -12.6534 -12.5849 -12.5118 -12.0347 -11.9010 -11.5273 -11.4413 -10.9628 -10.8451 -10.7021 -10.6032 2.5820 3.0321 3.7862 4.0483 5.5145 5.5824 6.4233 7.4410 7.6808 8.1504 8.2881 8.6163 9.5887 10.1193 10.8281 13.0937 14.3619 15.1019 21.6121 22.1646 22.4715 23.0098 23.4674 24.1643 24.7204 25.0010 25.2720 26.2720 26.3114 26.8724 27.1135 28.0049 28.1317 29.6140 29.8266 30.1559 30.4559 30.8479 30.9974 31.4043 31.9130 32.3355 32.5526 32.7793 33.7133 33.7686 34.0631 34.2575 34.5971 35.1182 35.5286 35.8575 36.5343 36.9203 37.5353 37.9979 39.5051 39.8869 40.7598 42.0073 45.0811 45.7066 45.9859 46.7346 46.9047 47.3100 47.5141 47.6864 47.7467 47.8371 47.9467 48.1003 48.3543 48.3971 48.5571 48.7193 48.8099 48.9071 49.1271 51.7140 52.0888 52.6354 52.7429 53.6368 57.0373 57.4938 59.1386 64.9288 65.2627 67.0589 67.7702 68.0580 68.2936 69.0974 69.5975 72.2099 72.3145 73.7708 73.9594 75.2926 79.0323 82.2274 88.3512 88.9633 89.5030 270.0207 687.2536 688.1364 692.3413 693.9064 697.6027 890.6199 892.2463 900.1376 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 0.506968 -0.862219 0.433816 -0.836143 0.440812 0.465928 0.462252 -0.806249 0.513047 -0.865335 0.466286 0.437431 -0.830840 0.447435 0.454537 0.725154 -0.364479 -0.408211 -0.380190 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 0.4930 8.8622 0.5662 8.8361 0.5592 0.5341 0.5377 8.8062 0.4870 8.8653 0.5337 0.5626 8.8308 0.5526 0.5455 4.2748 9.3645 9.4082 9.3802 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 0.5070 -0.8622 0.4338 -0.8361 0.4408 0.4659 0.4623 -0.8062 0.5130 -0.8653 0.4663 0.4374 -0.8308 0.4474 0.4545 0.7252 -0.3645 -0.4082 -0.3802 0.7679 1.6921 0.7935 1.7189 0.7899 0.8060 0.7907 1.8299 0.7607 1.6926 0.8065 0.7905 1.7257 0.7870 0.7924 3.6338 1.0480 0.9959 1.0340 0.7679 1.6921 0.7935 1.7189 0.7899 0.8060 0.7907 1.8299 0.7607 1.6926 0.8065 0.7905 1.7257 0.7870 0.7924 3.6338 1.0480 0.9959 1.0340 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5409 0.2205 0.7916 0.6469 0.2153 0.7852 0.7304 0.1606 0.1580 0.5398 0.6965 0.6449 0.7893 0.7759 0.7492 0.9978 0.9083 0.9373 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006924013 -705.344126596241 -0.53202 0.20582 -0.32620 9.73107 -8.77305 0.95802 5.64553 -4.80103 0.84450 1.31810 3.35035 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:-.8122,1.2442,-.5041;2.1493,1.872,.0667;2.0282,2.4829,.7966;-3.0739,-.4676,.9648;-2.5468,-.7209,1.7274;2.6401,1.0974,.4294;-2.7108,-1.0002,.2458;.0286,.7689,-.8256;.8593,1.2625,-.5026;-2.1017,1.8627,.0484;-2.564,1.0943,.4613;-2.6832,2.1832,-.645;3.1479,-.4568,.9896;3.327,-.9439,.1795;2.3179,-.8368,1.3003;.0528,-.7442,-.5932;1.1574,-1.2337,-1.2416;.1333,-.9894,.7848;-1.1365,-1.2441,-1.0951; 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 564.5521886658 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 2.106e-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 0.009 sec Total time needed 0.015 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:-.8122,1.2442,-.5041;2.1493,1.872,.0667;2.0282,2.4829,.7966;-3.0739,-.4676,.9648;-2.5468,-.7209,1.7274;2.6401,1.0974,.4294;-2.7108,-1.0002,.2458;.0286,.7689,-.8256;.8593,1.2625,-.5026;-2.1017,1.8627,.0484;-2.564,1.0943,.4613;-2.6832,2.1832,-.645;3.1479,-.4568,.9896;3.327,-.9439,.1795;2.3179,-.8368,1.3003;.0528,-.7442,-.5932;1.1574,-1.2337,-1.2416;.1333,-.9894,.7848;-1.1365,-1.2441,-1.0951; 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