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:1.94,-.0155,-.306;.1228,2.0969,.9529;-.62,2.4453,.4092;-1.7688,.48,2.2436;-1.452,-.3086,1.7833;-.351,1.642,1.6736;-1.9421,.2098,3.1464;1.0075,.281,-.4821;.6972,1.0741,.139;-2.2288,2.3734,-.4078;-2.7427,1.9617,.2947;-2.0687,1.6569,-1.0309;3.3208,-.9515,-.2075;3.1878,-1.5029,-.9872;3.2127,-1.5498,.5393;.0407,-.901,-.575;-.2075,-1.366,.7285;-1.1198,-.4221,-1.1484;.6553,-1.8752,-1.3207; 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 563.8638823678 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 2.046e-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:1.94,-.0155,-.306;.1228,2.0969,.9529;-.62,2.4453,.4092;-1.7688,.48,2.2436;-1.452,-.3086,1.7833;-.351,1.642,1.6736;-1.9421,.2098,3.1464;1.0075,.281,-.4821;.6972,1.0741,.139;-2.2288,2.3734,-.4078;-2.7427,1.9617,.2947;-2.0687,1.6569,-1.0309;3.3208,-.9515,-.2075;3.1878,-1.5029,-.9872;3.2127,-1.5498,.5393;.0407,-.901,-.575;-.2075,-1.366,.7285;-1.1198,-.4221,-1.1484;.6553,-1.8752,-1.3207; -705.39843431 563.86388237 -1269.26231668 -2101.75512843 832.49281176 -1406.56434222 701.16590791 2.00603641 41.000099013899 41.000099013899 82.000198027798 -44.212416831145 -3.735212527612 -47.947629358758 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 -681.7822 -681.6142 -681.5226 -531.6390 -531.5360 -530.9145 -530.8413 -530.7074 -192.3301 -35.6953 -34.4077 -34.3823 -31.9293 -31.4751 -31.0080 -30.7849 -30.4716 -17.9716 -17.6949 -17.2961 -16.9405 -16.4431 -16.3507 -15.9517 -15.3506 -15.0394 -13.8363 -13.5287 -13.0697 -12.9141 -12.7818 -12.6222 -12.4050 -12.0946 -11.8846 -11.5592 -11.4761 -11.1555 -10.7739 -10.6597 -10.3163 2.4226 2.6972 3.9460 4.8214 5.1840 5.7889 5.9206 6.6356 7.4861 7.8098 8.2259 8.4039 9.6453 10.2212 11.0164 12.8522 14.2431 14.9981 21.2323 21.8223 22.4074 23.0005 23.6787 24.2418 24.7707 25.4130 25.4613 25.7195 26.3383 26.4389 27.1618 27.7548 28.5331 29.2108 29.5276 29.8821 30.1830 30.6721 30.8723 30.9940 31.8457 32.4597 33.1107 33.2440 33.6146 33.7760 34.1624 34.3172 34.6270 35.3398 35.4555 35.9557 36.4986 37.1161 37.4521 37.8505 39.5479 40.0356 40.3764 41.2637 45.0557 45.6786 45.8274 46.7802 47.2078 47.3344 47.3916 47.5730 47.7772 47.9083 48.0563 48.2085 48.3800 48.4582 48.7701 49.0382 49.1644 49.2415 50.0674 51.8420 51.9693 52.4936 52.7300 53.5076 55.6636 56.3789 59.0832 63.8049 64.4295 66.4016 66.9602 67.3329 67.3832 68.9831 69.8517 71.7814 72.4912 73.0307 73.3496 73.7416 78.7813 82.0301 88.4784 88.7750 89.4924 270.1335 687.3721 688.6664 689.3146 693.3942 697.4529 890.3563 891.8297 899.7847 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 0.504155 -0.879284 0.463722 -0.866234 0.462997 0.451848 0.430689 -0.805373 0.512989 -0.832743 0.435346 0.447724 -0.811598 0.454131 0.445741 0.733874 -0.403930 -0.376938 -0.367116 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 0.4958 8.8793 0.5363 8.8662 0.5370 0.5482 0.5693 8.8054 0.4870 8.8327 0.5647 0.5523 8.8116 0.5459 0.5543 4.2661 9.4039 9.3769 9.3671 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 0.5042 -0.8793 0.4637 -0.8662 0.4630 0.4518 0.4307 -0.8054 0.5130 -0.8327 0.4353 0.4477 -0.8116 0.4541 0.4457 0.7339 -0.4039 -0.3769 -0.3671 0.7644 1.7059 0.8065 1.6616 0.7939 0.8138 0.7975 1.8312 0.7570 1.7084 0.8007 0.7963 1.7454 0.7818 0.7829 3.6154 1.0072 1.0348 1.0432 0.7644 1.7059 0.8065 1.6616 0.7939 0.8138 0.7975 1.8312 0.7570 1.7084 0.8007 0.7963 1.7454 0.7818 0.7829 3.6154 1.0072 1.0348 1.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6020 0.1594 0.6691 0.7037 0.2695 0.1407 0.7117 0.1091 0.7963 0.4812 0.6937 0.7807 0.7601 0.7675 0.7821 0.8883 0.9601 0.9942 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006981195 -705.338248472539 0.66356 -0.26941 0.39414 9.59970 -10.11227 -0.51257 7.38945 -5.97307 1.41638 1.55699 3.95756 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:1.9397,-.0171,-.3076;.1224,2.0963,.9539;-.6202,2.4508,.415;-1.7699,.4802,2.2405;-1.4522,-.3091,1.7825;-.351,1.6443,1.6759;-1.9423,.212,3.1441;1.0071,.2795,-.4806;.6979,1.0713,.1422;-2.2224,2.3707,-.4077;-2.7418,1.9668,.2943;-2.077,1.6539,-1.034;3.3212,-.9505,-.2081;3.1894,-1.4987,-.9889;3.2109,-1.5518,.5339;.0409,-.9025,-.5739;-.2095,-1.3659,.7294;-1.119,-.4255,-1.1487;.6592,-1.8763,-1.3174; 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 564.0426314007 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 2.044e-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:1.9397,-.0171,-.3076;.1224,2.0963,.9539;-.6202,2.4508,.415;-1.7699,.4802,2.2405;-1.4522,-.3091,1.7825;-.351,1.6443,1.6759;-1.9423,.212,3.1441;1.0071,.2795,-.4806;.6979,1.0713,.1422;-2.2224,2.3707,-.4077;-2.7418,1.9668,.2943;-2.077,1.6539,-1.034;3.3212,-.9505,-.2081;3.1894,-1.4987,-.9889;3.2109,-1.5518,.5339;.0409,-.9025,-.5739;-.2095,-1.3659,.7294;-1.119,-.4255,-1.1487;.6592,-1.8763,-1.3174; -705.39848710 564.04263140 -1269.44111850 -2102.12815562 832.68703712 -1406.57633284 701.17784574 2.00601936 41.000105380672 41.000105380672 82.000210761343 -44.214120961437 -3.735404847700 -47.949525809136 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 -681.7748 -681.6036 -681.5186 -531.6299 -531.5257 -530.9043 -530.8209 -530.7006 -192.3199 -35.6906 -34.4003 -34.3794 -31.9303 -31.4814 -31.0018 -30.7796 -30.4643 -17.9689 -17.6899 -17.3014 -16.9291 -16.4380 -16.3522 -15.9456 -15.3446 -15.0358 -13.8334 -13.5314 -13.0636 -12.9109 -12.7740 -12.6199 -12.3946 -12.0865 -11.8770 -11.5523 -11.4702 -11.1504 -10.7664 -10.6551 -10.3016 2.4385 2.7129 3.9515 4.8377 5.1973 5.7929 5.9364 6.6472 7.4900 7.8276 8.2412 8.4121 9.6552 10.2370 11.0221 12.8620 14.2519 15.0095 21.2417 21.8267 22.4098 23.0144 23.6931 24.2425 24.7626 25.4083 25.4807 25.7278 26.3429 26.4439 27.1720 27.7661 28.5671 29.2238 29.5293 29.8897 30.1870 30.6825 30.8887 31.0053 31.8562 32.4727 33.1271 33.2616 33.6178 33.7691 34.1725 34.3007 34.6261 35.3528 35.4667 35.9586 36.5102 37.1352 37.4510 37.8694 39.5191 40.0369 40.3671 41.2753 45.0752 45.6883 45.8271 46.7760 47.2112 47.3397 47.3858 47.5783 47.7849 47.9226 48.0674 48.2145 48.3829 48.4779 48.7803 49.0533 49.1866 49.2405 50.0776 51.8396 51.9702 52.4963 52.7435 53.5149 55.6724 56.3907 59.0933 63.8487 64.4324 66.4187 66.9920 67.3623 67.4194 69.0149 69.8740 71.8435 72.4709 73.0578 73.4133 73.7889 78.7918 82.0434 88.4923 88.7807 89.5157 270.1553 687.3981 688.6668 689.3271 693.3717 697.4590 890.3779 891.8341 899.8008 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 0.504163 -0.879680 0.464459 -0.866261 0.463060 0.451603 0.430348 -0.805237 0.513331 -0.833166 0.435398 0.448000 -0.811574 0.453972 0.445791 0.733514 -0.403792 -0.376395 -0.367534 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 0.4958 8.8797 0.5355 8.8663 0.5369 0.5484 0.5697 8.8052 0.4867 8.8332 0.5646 0.5520 8.8116 0.5460 0.5542 4.2665 9.4038 9.3764 9.3675 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 0.5042 -0.8797 0.4645 -0.8663 0.4631 0.4516 0.4303 -0.8052 0.5133 -0.8332 0.4354 0.4480 -0.8116 0.4540 0.4458 0.7335 -0.4038 -0.3764 -0.3675 0.7644 1.7054 0.8057 1.6614 0.7939 0.8140 0.7977 1.8314 0.7567 1.7077 0.8006 0.7960 1.7456 0.7819 0.7829 3.6158 1.0074 1.0355 1.0426 0.7644 1.7054 0.8057 1.6614 0.7939 0.8140 0.7977 1.8314 0.7567 1.7077 0.8006 0.7960 1.7456 0.7819 0.7829 3.6158 1.0074 1.0355 1.0426 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6019 0.1595 0.6692 0.7041 0.2688 0.1398 0.7115 0.1089 0.7966 0.4815 0.6939 0.7807 0.7603 0.7677 0.7821 0.8882 0.9614 0.9935 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006981012 -705.338260359942 0.64934 -0.27058 0.37876 9.61929 -10.11836 -0.49908 7.37924 -5.96766 1.41159 1.54438 3.92550 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:1.9389,-.0181,-.3066;.1229,2.0966,.9555;-.6174,2.4462,.4116;-1.7737,.4814,2.2394;-1.4537,-.3062,1.7803;-.3524,1.6442,1.6754;-1.9435,.2116,3.1431;1.006,.278,-.4771;.6976,1.0707,.1443;-2.223,2.3741,-.4072;-2.7404,1.9718,.2966;-2.0782,1.6568,-1.0327;3.3225,-.9486,-.21;3.1934,-1.4925,-.9935;3.2085,-1.5546,.5263;.0412,-.905,-.5714;-.2136,-1.366,.7317;-1.1177,-.4333,-1.1507;.6663,-1.8786,-1.3101; 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 563.9722250640 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 2.043e-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:1.9389,-.0181,-.3066;.1229,2.0966,.9555;-.6174,2.4462,.4116;-1.7737,.4814,2.2394;-1.4537,-.3062,1.7803;-.3524,1.6442,1.6754;-1.9435,.2116,3.1431;1.006,.278,-.4771;.6976,1.0707,.1443;-2.223,2.3741,-.4072;-2.7404,1.9718,.2966;-2.0782,1.6568,-1.0327;3.3225,-.9486,-.21;3.1934,-1.4925,-.9935;3.2085,-1.5546,.5263;.0412,-.905,-.5714;-.2136,-1.366,.7317;-1.1177,-.4333,-1.1507;.6663,-1.8786,-1.3101; -705.39844965 563.97222506 -1269.37067472 -2101.96786273 832.59718801 -1406.58580322 701.18735356 2.00600566 41.000098822790 41.000098822790 82.000197645581 -44.215292455270 -3.735486568577 -47.950779023848 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 -681.7791 -681.6091 -681.5215 -531.6282 -531.5296 -530.9053 -530.8287 -530.7090 -192.3226 -35.6971 -34.4065 -34.3837 -31.9411 -31.4941 -31.0089 -30.7881 -30.4791 -17.9799 -17.6968 -17.3046 -16.9333 -16.4535 -16.3653 -15.9518 -15.3500 -15.0421 -13.8370 -13.5407 -13.0659 -12.9194 -12.7777 -12.6244 -12.4018 -12.0925 -11.8857 -11.5555 -11.4732 -11.1549 -10.7693 -10.6586 -10.3166 2.4390 2.7157 3.9458 4.8440 5.1965 5.7863 5.9406 6.6490 7.4820 7.8313 8.2435 8.4109 9.6611 10.2342 11.0220 12.8607 14.2537 15.0130 21.2286 21.8262 22.3991 23.0124 23.6898 24.2424 24.7675 25.4061 25.4963 25.7306 26.3470 26.4345 27.1695 27.7618 28.5494 29.2151 29.5223 29.8868 30.1916 30.6779 30.8855 31.0017 31.8541 32.4663 33.1224 33.2608 33.6191 33.7577 34.1776 34.3134 34.6283 35.3625 35.4697 35.9637 36.5127 37.1474 37.4412 37.8822 39.5014 40.0486 40.3440 41.2883 45.0846 45.6894 45.8296 46.7628 47.2037 47.3362 47.3800 47.5770 47.7799 47.9119 48.0580 48.2042 48.3775 48.4576 48.7837 49.0422 49.1886 49.2338 50.0768 51.8328 51.9704 52.5038 52.7516 53.5154 55.6632 56.3843 59.0906 63.8674 64.4382 66.4272 66.9826 67.3649 67.4301 69.0260 69.8828 71.8714 72.5078 73.0698 73.4273 73.8046 78.8138 82.0357 88.4942 88.7800 89.5248 270.1563 687.4034 688.6625 689.3458 693.4021 697.4574 890.3870 891.8256 899.7982 -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 0.504321 -0.879413 0.464223 -0.866502 0.463113 0.451523 0.430437 -0.805511 0.513108 -0.832885 0.435648 0.447791 -0.811490 0.453835 0.445838 0.733328 -0.403565 -0.375649 -0.368149 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 0.4957 8.8794 0.5358 8.8665 0.5369 0.5485 0.5696 8.8055 0.4869 8.8329 0.5644 0.5522 8.8115 0.5462 0.5542 4.2667 9.4036 9.3756 9.3681 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 0.5043 -0.8794 0.4642 -0.8665 0.4631 0.4515 0.4304 -0.8055 0.5131 -0.8329 0.4356 0.4478 -0.8115 0.4538 0.4458 0.7333 -0.4036 -0.3756 -0.3681 0.7643 1.7057 0.8060 1.6613 0.7940 0.8142 0.7976 1.8309 0.7570 1.7080 0.8004 0.7959 1.7459 0.7820 0.7828 3.6160 1.0078 1.0364 1.0417 0.7643 1.7057 0.8060 1.6613 0.7940 0.8142 0.7976 1.8309 0.7570 1.7080 0.8004 0.7959 1.7459 0.7820 0.7828 3.6160 1.0078 1.0364 1.0417 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6017 0.1598 0.6693 0.7041 0.2691 0.1400 0.7111 0.1091 0.7966 0.4815 0.6937 0.7804 0.7609 0.7678 0.7820 0.8881 0.9631 0.9924 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006980464 -705.338251428489 0.64348 -0.26423 0.37925 9.64255 -10.13951 -0.49696 7.35086 -5.95281 1.39805 1.53145 3.89265 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:1.9383,-.0192,-.3068;.1234,2.0973,.9569;-.6162,2.4479,.4121;-1.7754,.483,2.238;-1.456,-.3048,1.7783;-.3531,1.6468,1.6774;-1.9453,.2126,3.1414;1.0043,.2761,-.4739;.6972,1.0687,.1478;-2.222,2.3755,-.4082;-2.7399,1.9762,.2972;-2.0791,1.6568,-1.0325;3.3242,-.9467,-.2114;3.1994,-1.4854,-.9998;3.2061,-1.5588,.5204;.0411,-.9082,-.5691;-.2163,-1.3684,.7338;-1.1175,-.4398,-1.1511;.6705,-1.8811,-1.3057; 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 563.8332596104 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 2.043e-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:1.9383,-.0192,-.3068;.1234,2.0973,.9569;-.6162,2.4479,.4121;-1.7754,.483,2.238;-1.456,-.3048,1.7783;-.3531,1.6468,1.6774;-1.9453,.2126,3.1414;1.0043,.2761,-.4739;.6972,1.0687,.1478;-2.222,2.3755,-.4082;-2.7399,1.9762,.2972;-2.0791,1.6568,-1.0325;3.3242,-.9467,-.2114;3.1994,-1.4854,-.9998;3.2061,-1.5588,.5204;.0411,-.9082,-.5691;-.2163,-1.3684,.7338;-1.1175,-.4398,-1.1511;.6705,-1.8811,-1.3057; -705.39839720 563.83325961 -1269.23165681 -2101.69441073 832.46275392 -1406.57980620 701.18140900 2.00601412 41.000097897494 41.000097897494 82.000195794988 -44.214594131335 -3.735405024745 -47.949999156080 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 -681.7766 -681.6070 -681.5189 -531.6271 -531.5316 -530.9044 -530.8267 -530.7109 -192.3219 -35.6949 -34.4045 -34.3812 -31.9364 -31.4867 -31.0064 -30.7861 -30.4768 -17.9793 -17.6965 -17.2938 -16.9303 -16.4541 -16.3641 -15.9502 -15.3477 -15.0406 -13.8334 -13.5385 -13.0616 -12.9195 -12.7751 -12.6227 -12.3995 -12.0915 -11.8849 -11.5523 -11.4703 -11.1521 -10.7692 -10.6578 -10.3164 2.4360 2.7120 3.9429 4.8357 5.1934 5.7782 5.9419 6.6451 7.4759 7.8242 8.2453 8.4110 9.6611 10.2368 11.0223 12.8631 14.2563 15.0161 21.2312 21.8327 22.3948 23.0131 23.6917 24.2394 24.7636 25.4007 25.4906 25.7293 26.3415 26.4295 27.1654 27.7611 28.5451 29.2115 29.5188 29.8897 30.1905 30.6771 30.8851 31.0033 31.8461 32.4636 33.1214 33.2627 33.6155 33.7419 34.1826 34.3073 34.6293 35.3640 35.4752 35.9620 36.5117 37.1513 37.4365 37.8838 39.4938 40.0521 40.3272 41.2954 45.0914 45.6904 45.8285 46.7619 47.2050 47.3387 47.3787 47.5795 47.7839 47.9148 48.0602 48.2030 48.3759 48.4512 48.7856 49.0454 49.1953 49.2337 50.0781 51.8306 51.9709 52.5017 52.7546 53.5073 55.6570 56.3788 59.0854 63.8443 64.4280 66.4197 66.9638 67.3601 67.4331 69.0320 69.8847 71.8367 72.4909 73.0694 73.4125 73.8057 78.8226 82.0261 88.4930 88.7802 89.5268 270.1512 687.3990 688.6542 689.3464 693.3897 697.4526 890.3920 891.8227 899.7977 -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 0.504328 -0.879296 0.464151 -0.866629 0.463171 0.451474 0.430422 -0.805802 0.513095 -0.832804 0.435652 0.447748 -0.811204 0.453648 0.445880 0.733631 -0.403559 -0.375262 -0.368644 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 0.4957 8.8793 0.5358 8.8666 0.5368 0.5485 0.5696 8.8058 0.4869 8.8328 0.5643 0.5523 8.8112 0.5464 0.5541 4.2664 9.4036 9.3753 9.3686 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 0.5043 -0.8793 0.4642 -0.8666 0.4632 0.4515 0.4304 -0.8058 0.5131 -0.8328 0.4357 0.4477 -0.8112 0.4536 0.4459 0.7336 -0.4036 -0.3753 -0.3686 0.7644 1.7057 0.8060 1.6611 0.7940 0.8142 0.7977 1.8304 0.7571 1.7079 0.8004 0.7958 1.7463 0.7821 0.7828 3.6157 1.0078 1.0369 1.0410 0.7644 1.7057 0.8060 1.6611 0.7940 0.8142 0.7977 1.8304 0.7571 1.7079 0.8004 0.7958 1.7463 0.7821 0.7828 3.6157 1.0078 1.0369 1.0410 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6015 0.1600 0.6695 0.7042 0.2690 0.1398 0.7109 0.1090 0.7966 0.4816 0.6933 0.7804 0.7612 0.7681 0.7820 0.8881 0.9640 0.9918 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006977448 -705.338243924320 0.63965 -0.26268 0.37697 9.67238 -10.16286 -0.49048 7.32940 -5.94006 1.38934 1.52083 3.86565 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:1.9373,-.0205,-.3054;.1242,2.0977,.9588;-.6143,2.4498,.4133;-1.7778,.4848,2.2367;-1.4573,-.3032,1.7781;-.3538,1.6478,1.6789;-1.9486,.2149,3.1401;1.0026,.2741,-.4707;.6967,1.0676,.1499;-2.2196,2.3755,-.4093;-2.7399,1.9785,.2959;-2.0782,1.6556,-1.0327;3.3256,-.9446,-.2131;3.2065,-1.4785,-1.0058;3.2047,-1.5618,.5143;.0401,-.911,-.5669;-.2178,-1.3716,.7357;-1.1184,-.4436,-1.1496;.6713,-1.8828,-1.3036; 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 563.7328166118 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 2.044e-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:1.9373,-.0205,-.3054;.1242,2.0977,.9588;-.6143,2.4498,.4133;-1.7778,.4848,2.2367;-1.4573,-.3032,1.7781;-.3538,1.6478,1.6789;-1.9486,.2149,3.1401;1.0026,.2741,-.4707;.6967,1.0676,.1499;-2.2196,2.3755,-.4093;-2.7399,1.9785,.2959;-2.0782,1.6556,-1.0327;3.3256,-.9446,-.2131;3.2065,-1.4785,-1.0058;3.2047,-1.5618,.5143;.0401,-.911,-.5669;-.2178,-1.3716,.7357;-1.1184,-.4436,-1.1496;.6713,-1.8828,-1.3036; -705.39834196 563.73281661 -1269.13115857 -2101.50151732 832.37035874 -1406.57809197 701.17975001 2.00601642 41.000098824273 41.000098824273 82.000197648546 -44.214329661809 -3.735351460050 -47.949681121859 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 -681.7742 -681.6049 -681.5168 -531.6339 -531.5288 -530.9049 -530.8274 -530.7102 -192.3210 -35.6917 -34.4017 -34.3785 -31.9335 -31.4850 -31.0047 -30.7840 -30.4743 -17.9757 -17.6950 -17.2941 -16.9282 -16.4512 -16.3619 -15.9478 -15.3447 -15.0382 -13.8313 -13.5391 -13.0577 -12.9188 -12.7726 -12.6211 -12.3967 -12.0904 -11.8833 -11.5496 -11.4675 -11.1523 -10.7688 -10.6572 -10.3136 2.4343 2.7093 3.9424 4.8292 5.1919 5.7756 5.9421 6.6441 7.4708 7.8200 8.2456 8.4125 9.6614 10.2398 11.0219 12.8664 14.2581 15.0181 21.2362 21.8373 22.3884 23.0155 23.6928 24.2374 24.7601 25.4016 25.4856 25.7306 26.3348 26.4305 27.1632 27.7622 28.5470 29.2116 29.5214 29.8943 30.1982 30.6761 30.8827 31.0065 31.8377 32.4639 33.1210 33.2636 33.6142 33.7336 34.1840 34.3035 34.6335 35.3641 35.4793 35.9573 36.5074 37.1466 37.4353 37.8752 39.4905 40.0534 40.3212 41.3095 45.0979 45.6935 45.8248 46.7583 47.2047 47.3382 47.3760 47.5802 47.7866 47.9143 48.0615 48.2029 48.3756 48.4475 48.7850 49.0484 49.1966 49.2332 50.0795 51.8328 51.9745 52.4992 52.7571 53.5017 55.6525 56.3761 59.0777 63.8316 64.4227 66.4186 66.9515 67.3536 67.4281 69.0364 69.8839 71.8168 72.4822 73.0703 73.4052 73.8067 78.8339 82.0165 88.4950 88.7812 89.5244 270.1462 687.3936 688.6482 689.3449 693.3789 697.4507 890.3927 891.8223 899.7989 -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 0.504346 -0.879280 0.464202 -0.866589 0.463169 0.451438 0.430412 -0.806046 0.513002 -0.832910 0.435658 0.447728 -0.811168 0.453593 0.446031 0.734004 -0.403559 -0.375242 -0.368791 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 0.4957 8.8793 0.5358 8.8666 0.5368 0.5486 0.5696 8.8060 0.4870 8.8329 0.5643 0.5523 8.8112 0.5464 0.5540 4.2660 9.4036 9.3752 9.3688 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 0.5043 -0.8793 0.4642 -0.8666 0.4632 0.4514 0.4304 -0.8060 0.5130 -0.8329 0.4357 0.4477 -0.8112 0.4536 0.4460 0.7340 -0.4036 -0.3752 -0.3688 0.7644 1.7058 0.8059 1.6612 0.7940 0.8142 0.7977 1.8300 0.7573 1.7077 0.8004 0.7958 1.7464 0.7820 0.7827 3.6152 1.0078 1.0369 1.0408 0.7644 1.7058 0.8059 1.6612 0.7940 0.8142 0.7977 1.8300 0.7573 1.7077 0.8004 0.7958 1.7464 0.7820 0.7827 3.6152 1.0078 1.0369 1.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6013 0.1601 0.6697 0.7043 0.2690 0.1394 0.7110 0.1090 0.7966 0.4817 0.6929 0.7804 0.7613 0.7683 0.7818 0.8881 0.9642 0.9918 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006975455 -705.338240171160 0.64474 -0.26716 0.37758 9.69721 -10.18264 -0.48543 7.30902 -5.92796 1.38106 1.51180 3.84269 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:1.9365,-.0217,-.3046;.1247,2.0985,.9601;-.6133,2.4506,.4139;-1.7783,.4863,2.2362;-1.4601,-.3029,1.7782;-.3541,1.6494,1.6802;-1.9521,.2168,3.1392;1.0012,.2723,-.4679;.6962,1.0656,.1533;-2.2183,2.3754,-.4118;-2.7383,1.9789,.2938;-2.0745,1.6542,-1.033;3.3268,-.9425,-.2145;3.2121,-1.4723,-1.0107;3.205,-1.564,.5091;.0388,-.913,-.5648;-.2181,-1.3748,.7376;-1.1202,-.4448,-1.1462;.6694,-1.8836,-1.3032; 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 563.6703322367 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 2.043e-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 0.018 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:1.9365,-.0217,-.3046;.1247,2.0985,.9601;-.6133,2.4506,.4139;-1.7783,.4863,2.2362;-1.4601,-.3029,1.7782;-.3541,1.6494,1.6802;-1.9521,.2168,3.1392;1.0012,.2723,-.4679;.6962,1.0656,.1533;-2.2183,2.3754,-.4118;-2.7383,1.9789,.2938;-2.0745,1.6542,-1.033;3.3268,-.9425,-.2145;3.2121,-1.4723,-1.0107;3.205,-1.564,.5091;.0388,-.913,-.5648;-.2181,-1.3748,.7376;-1.1202,-.4448,-1.1462;.6694,-1.8836,-1.3032; -705.39830249 563.67033224 -1269.06863472 -2101.37770210 832.30906738 -1406.57749035 701.17918786 2.00601717 41.000099111579 41.000099111579 82.000198223157 -44.214259541170 -3.735316530425 -47.949576071595 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 -681.7719 -681.6046 -681.5156 -531.6368 -531.5284 -530.9068 -530.8273 -530.7070 -192.3202 -35.6900 -34.4002 -34.3774 -31.9340 -31.4864 -31.0049 -30.7833 -30.4730 -17.9743 -17.6948 -17.2990 -16.9278 -16.4481 -16.3597 -15.9468 -15.3435 -15.0373 -13.8305 -13.5407 -13.0560 -12.9168 -12.7723 -12.6195 -12.3958 -12.0906 -11.8826 -11.5487 -11.4662 -11.1537 -10.7702 -10.6572 -10.3115 2.4323 2.7066 3.9445 4.8247 5.1924 5.7764 5.9384 6.6456 7.4675 7.8175 8.2452 8.4127 9.6596 10.2418 11.0205 12.8694 14.2609 15.0205 21.2415 21.8407 22.3849 23.0186 23.6952 24.2356 24.7593 25.4037 25.4848 25.7295 26.3343 26.4348 27.1609 27.7637 28.5450 29.2083 29.5252 29.8989 30.2034 30.6771 30.8799 31.0097 31.8287 32.4673 33.1186 33.2614 33.6109 33.7304 34.1838 34.3008 34.6392 35.3609 35.4828 35.9568 36.5025 37.1384 37.4365 37.8612 39.5094 40.0531 40.3231 41.3106 45.1023 45.6972 45.8208 46.7564 47.2024 47.3371 47.3728 47.5782 47.7876 47.9142 48.0610 48.2040 48.3736 48.4447 48.7854 49.0515 49.1954 49.2350 50.0786 51.8371 51.9783 52.4998 52.7547 53.4950 55.6486 56.3776 59.0737 63.8282 64.4271 66.4104 66.9437 67.3490 67.4183 69.0409 69.8843 71.8117 72.4790 73.0653 73.3985 73.8112 78.8309 82.0116 88.4967 88.7837 89.5217 270.1432 687.3916 688.6519 689.3351 693.3741 697.4516 890.3916 891.8256 899.8033 -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 0.504369 -0.879159 0.464051 -0.866518 0.463180 0.451489 0.430470 -0.806206 0.512902 -0.832948 0.435536 0.447711 -0.811089 0.453528 0.446161 0.734143 -0.403573 -0.375437 -0.368611 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 0.4956 8.8792 0.5359 8.8665 0.5368 0.5485 0.5695 8.8062 0.4871 8.8329 0.5645 0.5523 8.8111 0.5465 0.5538 4.2659 9.4036 9.3754 9.3686 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 0.5044 -0.8792 0.4641 -0.8665 0.4632 0.4515 0.4305 -0.8062 0.5129 -0.8329 0.4355 0.4477 -0.8111 0.4535 0.4462 0.7341 -0.4036 -0.3754 -0.3686 0.7644 1.7059 0.8060 1.6613 0.7940 0.8141 0.7976 1.8298 0.7574 1.7076 0.8005 0.7959 1.7465 0.7819 0.7826 3.6150 1.0078 1.0367 1.0411 0.7644 1.7059 0.8060 1.6613 0.7940 0.8141 0.7976 1.8298 0.7574 1.7076 0.8005 0.7959 1.7465 0.7819 0.7826 3.6150 1.0078 1.0367 1.0411 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6012 0.1602 0.6699 0.7043 0.2690 0.1394 0.7112 0.1089 0.7965 0.4819 0.6926 0.7805 0.7612 0.7686 0.7817 0.8884 0.9637 0.9923 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006974585 -705.338241304113 0.65614 -0.27443 0.38171 9.71057 -10.19712 -0.48655 7.29103 -5.91437 1.37665 1.50917 3.83602 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:1.9365,-.0217,-.3046;.1247,2.0985,.9601;-.6133,2.4506,.4139;-1.7783,.4863,2.2362;-1.4601,-.3029,1.7782;-.3541,1.6494,1.6802;-1.9521,.2168,3.1392;1.0012,.2723,-.4679;.6962,1.0656,.1533;-2.2183,2.3754,-.4118;-2.7383,1.9789,.2938;-2.0745,1.6542,-1.033;3.3268,-.9425,-.2145;3.2121,-1.4723,-1.0107;3.205,-1.564,.5091;.0388,-.913,-.5648;-.2181,-1.3748,.7376;-1.1202,-.4448,-1.1462;.6694,-1.8836,-1.3032; 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 563.6703322367 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 2.043e-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:1.9365,-.0217,-.3046;.1247,2.0985,.9601;-.6133,2.4506,.4139;-1.7783,.4863,2.2362;-1.4601,-.3029,1.7782;-.3541,1.6494,1.6802;-1.9521,.2168,3.1392;1.0012,.2723,-.4679;.6962,1.0656,.1533;-2.2183,2.3754,-.4118;-2.7383,1.9789,.2938;-2.0745,1.6542,-1.033;3.3268,-.9425,-.2145;3.2121,-1.4723,-1.0107;3.205,-1.564,.5091;.0388,-.913,-.5648;-.2181,-1.3748,.7376;-1.1202,-.4448,-1.1462;.6694,-1.8836,-1.3032; -705.39829804 563.67033224 -1269.06863028 -2101.37743473 832.30880445 -1406.57719401 701.17889597 2.00601758 41.000099112299 41.000099112299 82.000198224598 -44.214251426188 -3.735316250106 -47.949567676294 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 -681.7705 -681.6056 -681.5150 -531.6366 -531.5290 -530.9075 -530.8254 -530.7061 -192.3201 -35.6899 -34.4003 -34.3770 -31.9340 -31.4863 -31.0049 -30.7832 -30.4726 -17.9743 -17.6948 -17.2990 -16.9279 -16.4479 -16.3593 -15.9467 -15.3434 -15.0372 -13.8302 -13.5406 -13.0559 -12.9167 -12.7721 -12.6194 -12.3956 -12.0907 -11.8825 -11.5485 -11.4661 -11.1537 -10.7702 -10.6569 -10.3111 2.4324 2.7067 3.9445 4.8247 5.1925 5.7765 5.9385 6.6457 7.4675 7.8178 8.2453 8.4127 9.6597 10.2419 11.0205 12.8696 14.2610 15.0205 21.2416 21.8409 22.3849 23.0186 23.6952 24.2356 24.7595 25.4037 25.4848 25.7296 26.3345 26.4348 27.1610 27.7638 28.5451 29.2083 29.5253 29.8989 30.2034 30.6774 30.8800 31.0098 31.8288 32.4675 33.1187 33.2615 33.6112 33.7306 34.1840 34.3008 34.6391 35.3612 35.4828 35.9569 36.5026 37.1385 37.4366 37.8613 39.5094 40.0533 40.3231 41.3106 45.1025 45.6972 45.8209 46.7565 47.2026 47.3371 47.3729 47.5783 47.7878 47.9144 48.0612 48.2041 48.3737 48.4448 48.7855 49.0518 49.1955 49.2351 50.0785 51.8372 51.9784 52.4999 52.7547 53.4953 55.6486 56.3777 59.0737 63.8283 64.4273 66.4104 66.9440 67.3491 67.4184 69.0410 69.8844 71.8118 72.4792 73.0652 73.3989 73.8112 78.8310 82.0116 88.4970 88.7836 89.5217 270.1433 687.3920 688.6525 689.3348 693.3750 697.4516 890.3922 891.8257 899.8035 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 0.504371 -0.879131 0.464040 -0.866529 0.463183 0.451480 0.430475 -0.806220 0.512901 -0.832936 0.435530 0.447706 -0.811086 0.453527 0.446160 0.734143 -0.403560 -0.375448 -0.368607 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 0.4956 8.8791 0.5360 8.8665 0.5368 0.5485 0.5695 8.8062 0.4871 8.8329 0.5645 0.5523 8.8111 0.5465 0.5538 4.2659 9.4036 9.3754 9.3686 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 0.5044 -0.8791 0.4640 -0.8665 0.4632 0.4515 0.4305 -0.8062 0.5129 -0.8329 0.4355 0.4477 -0.8111 0.4535 0.4462 0.7341 -0.4036 -0.3754 -0.3686 0.7644 1.7059 0.8060 1.6613 0.7940 0.8141 0.7976 1.8297 0.7574 1.7076 0.8005 0.7959 1.7465 0.7819 0.7826 3.6150 1.0078 1.0367 1.0411 0.7644 1.7059 0.8060 1.6613 0.7940 0.8141 0.7976 1.8297 0.7574 1.7076 0.8005 0.7959 1.7465 0.7819 0.7826 3.6150 1.0078 1.0367 1.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6012 0.1602 0.6699 0.7043 0.2690 0.1394 0.7112 0.1089 0.7965 0.4819 0.6926 0.7805 0.7612 0.7686 0.7817 0.8884 0.9636 0.9923 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 5 3 6 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006974585 -705.338236858350 0.65614 -0.27439 0.38176 9.71057 -10.19713 -0.48655 7.29103 -5.91428 1.37674 1.50927 3.83626