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:-.7027,1.6178,-1.0235;2.0808,1.3612,.1241;2.8375,1.0599,-.3857;1.9142,-2.5227,1.0025;1.3017,-2.2993,.2903;2.0924,.8536,.9898;1.5064,-3.2522,1.4683;-.0871,.8373,-.9802;.8244,1.0798,-.5388;-2.0037,2.6429,-1.054;-2.6684,2.075,-1.4537;-2.2964,2.7865,-.1514;1.9135,-.1185,2.2669;2.0086,-1.0299,1.9115;.9757,-.0474,2.4734;-.7925,-.4235,-.4575;.0098,-1.4971,-.8427;-.8785,-.3523,.9237;-2.0339,-.457,-1.0384; 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 560.5312972667 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 2.054e-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 0.008 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:-.7027,1.6178,-1.0235;2.0808,1.3612,.1241;2.8375,1.0599,-.3857;1.9142,-2.5227,1.0025;1.3017,-2.2993,.2903;2.0924,.8536,.9898;1.5064,-3.2522,1.4683;-.0871,.8373,-.9802;.8244,1.0798,-.5388;-2.0037,2.6429,-1.054;-2.6684,2.075,-1.4537;-2.2964,2.7865,-.1514;1.9135,-.1185,2.2669;2.0086,-1.0299,1.9115;.9757,-.0474,2.4734;-.7925,-.4235,-.4575;.0098,-1.4971,-.8427;-.8785,-.3523,.9237;-2.0339,-.457,-1.0384; -705.40016887 560.53129727 -1265.93146614 -2095.22125995 829.28979381 -1406.60133112 701.20116226 2.00598831 40.999917799097 40.999917799097 81.999835598195 -44.220182791800 -3.737270631122 -47.957453422921 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 -681.7150 -681.5769 -681.5065 -531.7072 -531.5507 -530.9199 -530.6492 -530.4153 -192.3071 -35.6745 -34.4140 -34.3254 -31.9844 -31.5391 -30.9238 -30.6942 -30.1750 -18.0025 -17.7377 -17.4460 -16.8273 -16.6240 -16.2049 -15.9346 -15.2924 -15.0496 -13.8603 -13.4741 -13.0104 -12.8858 -12.7695 -12.4885 -12.2491 -12.0830 -11.8315 -11.5378 -11.4326 -11.1635 -10.7841 -10.3998 -10.1608 2.4485 2.9136 3.7684 4.6013 4.8110 5.8541 6.5781 7.2210 7.8570 8.0160 8.5395 8.7766 9.8628 10.2542 10.8285 12.9582 14.3282 15.0364 21.5215 22.0601 22.4793 23.2645 23.3264 23.7078 24.9005 25.1377 25.4616 25.9156 26.5021 26.8503 27.0913 27.9301 28.2283 29.4164 29.7291 30.1760 30.2613 30.7909 31.4102 31.6463 31.8937 32.0150 32.3467 33.1637 33.3206 33.6863 34.1446 34.4811 34.8017 35.1025 35.3705 36.3520 36.6264 36.8607 37.4454 37.7038 38.7865 39.9521 40.9813 41.7665 45.1812 45.6952 45.7902 46.8388 47.1348 47.3750 47.4891 47.6612 47.8503 47.9581 48.1415 48.2379 48.4169 48.6126 48.8785 48.9521 49.2411 49.2884 50.0866 51.5400 52.2194 52.8611 53.4158 53.6022 54.8479 56.5822 58.9426 63.9076 66.5962 67.1299 67.2761 68.2752 68.6720 69.3354 69.8620 71.8830 73.5164 73.7776 74.6149 75.5821 79.3666 81.6828 88.5253 88.9576 89.4247 270.1758 687.4971 688.7595 691.8716 695.0258 697.4685 890.5137 891.6373 899.6840 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 0.506520 -0.875892 0.438486 -0.854383 0.464916 0.474934 0.429677 -0.807376 0.517146 -0.811838 0.455308 0.446052 -0.866388 0.458939 0.435308 0.728882 -0.386662 -0.387204 -0.366425 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 0.4935 8.8759 0.5615 8.8544 0.5351 0.5251 0.5703 8.8074 0.4829 8.8118 0.5447 0.5539 8.8664 0.5411 0.5647 4.2711 9.3867 9.3872 9.3664 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 0.5065 -0.8759 0.4385 -0.8544 0.4649 0.4749 0.4297 -0.8074 0.5171 -0.8118 0.4553 0.4461 -0.8664 0.4589 0.4353 0.7289 -0.3867 -0.3872 -0.3664 0.7622 1.6837 0.7899 1.6826 0.7956 0.8013 0.7966 1.8291 0.7542 1.7447 0.7801 0.7823 1.6909 0.8126 0.8018 3.6233 1.0284 1.0209 1.0432 0.7622 1.6837 0.7899 1.6826 0.7956 0.8013 0.7966 1.8291 0.7542 1.7447 0.7801 0.7823 1.6909 0.8126 0.8018 3.6233 1.0284 1.0209 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 0.5974 0.1615 0.7870 0.6006 0.2497 0.7071 0.7976 0.1453 0.1991 0.4975 0.6823 0.7671 0.7819 0.6671 0.7785 0.9056 0.9585 0.9963 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006759842 -705.340941123396 8.73708 -9.06117 -0.32409 5.54474 -4.99316 0.55157 4.52873 -4.24082 0.28791 0.70154 1.78317 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:-.7032,1.6191,-1.0186;2.079,1.36,.1251;2.8378,1.0656,-.3845;1.9181,-2.5255,.9993;1.3046,-2.2992,.2868;2.0933,.8458,.9858;1.5046,-3.2514,1.4695;-.0894,.8371,-.9786;.8246,1.0779,-.5409;-2.002,2.6449,-1.0564;-2.6645,2.074,-1.4584;-2.3054,2.7925,-.1569;1.913,-.1199,2.2675;2.0037,-1.0302,1.9091;.9774,-.0467,2.4778;-.7908,-.4242,-.4545;.0101,-1.4955,-.8425;-.8743,-.3526,.928;-2.0347,-.4576,-1.0331; 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 560.5284263345 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 2.057e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.022 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:-.7032,1.6191,-1.0186;2.079,1.36,.1251;2.8378,1.0656,-.3845;1.9181,-2.5255,.9993;1.3046,-2.2992,.2868;2.0933,.8458,.9858;1.5046,-3.2514,1.4695;-.0894,.8371,-.9786;.8246,1.0779,-.5409;-2.002,2.6449,-1.0564;-2.6645,2.074,-1.4584;-2.3054,2.7925,-.1569;1.913,-.1199,2.2675;2.0037,-1.0302,1.9091;.9774,-.0467,2.4778;-.7908,-.4242,-.4545;.0101,-1.4955,-.8425;-.8743,-.3526,.928;-2.0347,-.4576,-1.0331; -705.40021993 560.52842633 -1265.92864627 -2095.21731377 829.28866751 -1406.59712465 701.19690472 2.00599449 40.999916582706 40.999916582706 81.999833165412 -44.219490130136 -3.737209867863 -47.956699997999 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 -681.7313 -681.5709 -681.4946 -531.7139 -531.5492 -530.9235 -530.6567 -530.4125 -192.3068 -35.6725 -34.4220 -34.3125 -31.9822 -31.5362 -30.9281 -30.6853 -30.1826 -18.0042 -17.7454 -17.4202 -16.8304 -16.6090 -16.2097 -15.9339 -15.2928 -15.0454 -13.8646 -13.4787 -13.0101 -12.8787 -12.7708 -12.4867 -12.2466 -12.0908 -11.8322 -11.5368 -11.4294 -11.1638 -10.7863 -10.3977 -10.1668 2.4424 2.9089 3.7601 4.6081 4.7991 5.8466 6.5713 7.2161 7.8678 8.0136 8.5407 8.7827 9.8603 10.2467 10.8379 12.9733 14.3106 15.0259 21.5133 22.0654 22.4636 23.2849 23.3195 23.6930 24.9052 25.1365 25.4619 25.9005 26.5138 26.8640 27.1145 27.9262 28.2215 29.4108 29.7281 30.1633 30.2579 30.8011 31.4109 31.6430 31.8871 32.0221 32.3444 33.1629 33.3275 33.6786 34.1368 34.4741 34.8132 35.1031 35.3705 36.3515 36.6149 36.8589 37.4481 37.6911 38.7956 39.9658 40.9859 41.7871 45.1866 45.6723 45.7890 46.8396 47.1319 47.3870 47.4978 47.6682 47.8385 47.9604 48.1401 48.2438 48.4084 48.6174 48.8667 48.9468 49.2296 49.2804 50.0640 51.5459 52.2203 52.8644 53.4212 53.6131 54.8487 56.5790 58.9589 63.8682 66.6119 67.1112 67.2754 68.2784 68.7389 69.3217 69.8591 71.8315 73.4774 73.7935 74.5978 75.6072 79.3763 81.6966 88.5209 88.9439 89.4236 270.1842 687.4929 688.7471 691.8897 695.0675 697.4714 890.5140 891.6251 899.6793 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 0.506693 -0.875765 0.438371 -0.853683 0.464704 0.474811 0.429503 -0.806971 0.517210 -0.811579 0.455139 0.445904 -0.866193 0.458432 0.435489 0.729001 -0.385276 -0.388162 -0.367627 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 0.4933 8.8758 0.5616 8.8537 0.5353 0.5252 0.5705 8.8070 0.4828 8.8116 0.5449 0.5541 8.8662 0.5416 0.5645 4.2710 9.3853 9.3882 9.3676 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 0.5067 -0.8758 0.4384 -0.8537 0.4647 0.4748 0.4295 -0.8070 0.5172 -0.8116 0.4551 0.4459 -0.8662 0.4584 0.4355 0.7290 -0.3853 -0.3882 -0.3676 0.7620 1.6836 0.7899 1.6834 0.7956 0.8015 0.7968 1.8296 0.7541 1.7449 0.7802 0.7824 1.6910 0.8131 0.8017 3.6232 1.0303 1.0197 1.0415 0.7620 1.6836 0.7899 1.6834 0.7956 0.8015 0.7968 1.8296 0.7541 1.7449 0.7802 0.7824 1.6910 0.8131 0.8017 3.6232 1.0303 1.0197 1.0415 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5970 0.1616 0.7872 0.6006 0.2496 0.7073 0.7977 0.1457 0.1992 0.4975 0.6832 0.7673 0.7821 0.6672 0.7784 0.9076 0.9572 0.9946 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006760106 -705.340978520296 8.72275 -9.04993 -0.32717 5.55025 -4.98993 0.56031 4.50113 -4.22167 0.27946 0.70646 1.79569 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:-.7056,1.6212,-1.0119;2.0775,1.3579,.1238;2.8405,1.0642,-.3793;1.9216,-2.5294,.9944;1.3088,-2.302,.2806;2.0882,.8474,.9859;1.501,-3.2495,1.4697;-.0932,.838,-.9754;.8227,1.0784,-.5408;-2.0012,2.6482,-1.0619;-2.6593,2.0727,-1.4663;-2.3187,2.8018,-.1672;1.9163,-.1235,2.2661;2.0023,-1.0331,1.9059;.9831,-.0476,2.4832;-.7887,-.4244,-.4501;.0115,-1.4925,-.8409;-.8691,-.3536,.934;-2.036,-.46,-1.0251; 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 560.5071823947 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 2.060e-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:-.7056,1.6212,-1.0119;2.0775,1.3579,.1238;2.8405,1.0642,-.3793;1.9216,-2.5294,.9944;1.3088,-2.302,.2806;2.0882,.8474,.9859;1.501,-3.2495,1.4697;-.0932,.838,-.9754;.8227,1.0784,-.5408;-2.0012,2.6482,-1.0619;-2.6593,2.0727,-1.4663;-2.3187,2.8018,-.1672;1.9163,-.1235,2.2661;2.0023,-1.0331,1.9059;.9831,-.0476,2.4832;-.7887,-.4244,-.4501;.0115,-1.4925,-.8409;-.8691,-.3536,.934;-2.036,-.46,-1.0251; -705.40021894 560.50718239 -1265.90740133 -2095.18141759 829.27401626 -1406.59282048 701.19260154 2.00600066 40.999916649567 40.999916649567 81.999833299135 -44.218946247498 -3.737165641452 -47.956111888950 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 -681.7474 -681.5559 -681.4764 -531.7175 -531.5502 -530.9269 -530.6535 -530.4104 -192.3028 -35.6677 -34.4271 -34.2907 -31.9833 -31.5354 -30.9292 -30.6767 -30.1846 -18.0079 -17.7539 -17.3959 -16.8348 -16.5931 -16.2142 -15.9311 -15.2893 -15.0370 -13.8685 -13.4845 -13.0075 -12.8698 -12.7686 -12.4819 -12.2397 -12.0949 -11.8258 -11.5341 -11.4215 -11.1648 -10.7888 -10.3931 -10.1656 2.4360 2.9066 3.7580 4.6116 4.7867 5.8469 6.5677 7.2183 7.8787 8.0071 8.5459 8.7842 9.8556 10.2397 10.8558 12.9915 14.2867 15.0202 21.5025 22.0566 22.4466 23.2925 23.3105 23.6868 24.9127 25.1412 25.4678 25.8963 26.5140 26.8793 27.1358 27.9324 28.2124 29.4027 29.7315 30.1551 30.2528 30.8053 31.4135 31.6417 31.8910 32.0414 32.3396 33.1621 33.3275 33.6851 34.1381 34.4639 34.8246 35.1063 35.3707 36.3505 36.6253 36.8555 37.4573 37.6843 38.7904 39.9771 40.9962 41.7833 45.1865 45.6700 45.7975 46.8360 47.1250 47.3969 47.5050 47.6692 47.8431 47.9636 48.1448 48.2517 48.4214 48.6104 48.8658 48.9409 49.2199 49.2780 50.0345 51.5537 52.2199 52.8584 53.4309 53.6302 54.8449 56.5793 58.9946 63.8328 66.6241 67.0977 67.2694 68.2899 68.7195 69.3042 69.8590 71.7867 73.4489 73.8255 74.5892 75.6447 79.3795 81.7255 88.5056 88.9348 89.4291 270.1977 687.4933 688.7404 691.8938 695.0829 697.4684 890.5212 891.6123 899.6692 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 0.506792 -0.876150 0.438660 -0.852765 0.464500 0.474972 0.429192 -0.806392 0.517607 -0.811107 0.454924 0.445667 -0.866332 0.458172 0.435502 0.728729 -0.383646 -0.389283 -0.369042 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 0.4932 8.8761 0.5613 8.8528 0.5355 0.5250 0.5708 8.8064 0.4824 8.8111 0.5451 0.5543 8.8663 0.5418 0.5645 4.2713 9.3836 9.3893 9.3690 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 0.5068 -0.8761 0.4387 -0.8528 0.4645 0.4750 0.4292 -0.8064 0.5176 -0.8111 0.4549 0.4457 -0.8663 0.4582 0.4355 0.7287 -0.3836 -0.3893 -0.3690 0.7619 1.6832 0.7898 1.6845 0.7957 0.8015 0.7970 1.8304 0.7536 1.7454 0.7804 0.7826 1.6907 0.8135 0.8016 3.6238 1.0324 1.0182 1.0395 0.7619 1.6832 0.7898 1.6845 0.7957 0.8015 0.7970 1.8304 0.7536 1.7454 0.7804 0.7826 1.6907 0.8135 0.8016 3.6238 1.0324 1.0182 1.0395 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5965 0.1620 0.7870 0.6009 0.2490 0.7078 0.7980 0.1461 0.1990 0.4976 0.6845 0.7675 0.7824 0.6672 0.7785 0.9101 0.9557 0.9927 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006758860 -705.340975714032 8.70131 -9.03533 -0.33401 5.55930 -4.98514 0.57417 4.46708 -4.18914 0.27794 0.72006 1.83025 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:-.7072,1.6227,-1.008;2.0771,1.3573,.1247;2.8406,1.0667,-.3794;1.9219,-2.531,.9934;1.3111,-2.3037,.2782;2.0899,.8444,.9854;1.4986,-3.249,1.4684;-.095,.8391,-.9722;.8217,1.0792,-.5391;-2.0021,2.6494,-1.0667;-2.658,2.0722,-1.4719;-2.3251,2.8068,-.1748;1.9179,-.1256,2.267;2.0056,-1.0339,1.9039;.9847,-.0511,2.4853;-.7882,-.4239,-.4472;.0122,-1.4905,-.8396;-.8673,-.3545,.9374;-2.0367,-.4607,-1.0203; 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 560.4783087861 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 2.060e-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:-.7072,1.6227,-1.008;2.0771,1.3573,.1247;2.8406,1.0667,-.3794;1.9219,-2.531,.9934;1.3111,-2.3037,.2782;2.0899,.8444,.9854;1.4986,-3.249,1.4684;-.095,.8391,-.9722;.8217,1.0792,-.5391;-2.0021,2.6494,-1.0667;-2.658,2.0722,-1.4719;-2.3251,2.8068,-.1748;1.9179,-.1256,2.267;2.0056,-1.0339,1.9039;.9847,-.0511,2.4853;-.7882,-.4239,-.4472;.0122,-1.4905,-.8396;-.8673,-.3545,.9374;-2.0367,-.4607,-1.0203; -705.40020420 560.47830879 -1265.87851298 -2095.12817293 829.24965995 -1406.59496025 701.19475605 2.00599755 40.999916109268 40.999916109268 81.999832218536 -44.219212680715 -3.737181479381 -47.956394160096 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 -681.7439 -681.5505 -681.4728 -531.7232 -531.5503 -530.9260 -530.6542 -530.4061 -192.2990 -35.6642 -34.4250 -34.2829 -31.9864 -31.5392 -30.9283 -30.6804 -30.1813 -18.0104 -17.7561 -17.3969 -16.8306 -16.5942 -16.2140 -15.9295 -15.2866 -15.0330 -13.8693 -13.4867 -13.0059 -12.8666 -12.7671 -12.4792 -12.2362 -12.0933 -11.8229 -11.5331 -11.4179 -11.1661 -10.7883 -10.3925 -10.1638 2.4366 2.9081 3.7580 4.6158 4.7865 5.8495 6.5682 7.2191 7.8790 8.0084 8.5477 8.7824 9.8540 10.2390 10.8653 12.9971 14.2796 15.0219 21.4992 22.0621 22.4404 23.2997 23.3089 23.6850 24.9129 25.1435 25.4728 25.9047 26.5158 26.8789 27.1413 27.9315 28.2168 29.4005 29.7355 30.1487 30.2539 30.8084 31.4191 31.6405 31.8858 32.0454 32.3409 33.1613 33.3283 33.6931 34.1349 34.4605 34.8314 35.1076 35.3709 36.3477 36.6308 36.8562 37.4622 37.6855 38.8013 39.9834 40.9999 41.7812 45.1869 45.6773 45.8065 46.8305 47.1227 47.3985 47.5037 47.6693 47.8417 47.9602 48.1497 48.2521 48.4200 48.6157 48.8695 48.9431 49.2214 49.2769 50.0259 51.5568 52.2214 52.8563 53.4306 53.6305 54.8391 56.5826 59.0153 63.8322 66.6235 67.0948 67.2635 68.2849 68.7315 69.2990 69.8630 71.7909 73.4589 73.8313 74.5982 75.6214 79.3811 81.7399 88.5023 88.9350 89.4330 270.2068 687.4919 688.7378 691.8884 695.0808 697.4678 890.5261 891.6100 899.6662 -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 0.506832 -0.876071 0.438570 -0.852766 0.464445 0.474908 0.429262 -0.806156 0.517734 -0.811180 0.454952 0.445685 -0.866347 0.458195 0.435605 0.728544 -0.383221 -0.389545 -0.369446 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 0.4932 8.8761 0.5614 8.8528 0.5356 0.5251 0.5707 8.8062 0.4823 8.8112 0.5450 0.5543 8.8663 0.5418 0.5644 4.2715 9.3832 9.3895 9.3694 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 0.5068 -0.8761 0.4386 -0.8528 0.4644 0.4749 0.4293 -0.8062 0.5177 -0.8112 0.4550 0.4457 -0.8663 0.4582 0.4356 0.7285 -0.3832 -0.3895 -0.3694 0.7619 1.6832 0.7898 1.6846 0.7957 0.8015 0.7969 1.8307 0.7534 1.7453 0.7803 0.7825 1.6907 0.8135 0.8016 3.6240 1.0329 1.0178 1.0390 0.7619 1.6832 0.7898 1.6846 0.7957 0.8015 0.7969 1.8307 0.7534 1.7453 0.7803 0.7825 1.6907 0.8135 0.8016 3.6240 1.0329 1.0178 1.0390 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5963 0.1621 0.7871 0.6009 0.2488 0.7080 0.7979 0.1459 0.1990 0.4976 0.6851 0.7675 0.7825 0.6673 0.7783 0.9108 0.9553 0.9922 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006757243 -705.340970055526 8.69780 -9.03134 -0.33354 5.56017 -4.98093 0.57924 4.43816 -4.16996 0.26820 0.72021 1.83063 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:-.7116,1.6266,-1.0002;2.0763,1.3572,.1276;2.8395,1.0698,-.3792;1.9249,-2.5372,.9887;1.3158,-2.3063,.2744;2.0926,.8415,.9869;1.4936,-3.2483,1.4653;-.0994,.8428,-.9625;.8188,1.0826,-.5325;-2.0059,2.652,-1.0803;-2.6562,2.0713,-1.4885;-2.3415,2.8196,-.1957;1.9261,-.1332,2.267;2.0131,-1.0407,1.9016;.9934,-.0588,2.4896;-.7882,-.4219,-.439;.0135,-1.4853,-.8362;-.8644,-.3566,.9463;-2.0385,-.4609,-1.0089; 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 560.3249020312 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 2.061e-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:-.7116,1.6266,-1.0002;2.0763,1.3572,.1276;2.8395,1.0698,-.3792;1.9249,-2.5372,.9887;1.3158,-2.3063,.2744;2.0926,.8415,.9869;1.4936,-3.2483,1.4653;-.0994,.8428,-.9625;.8188,1.0826,-.5325;-2.0059,2.652,-1.0803;-2.6562,2.0713,-1.4885;-2.3415,2.8196,-.1957;1.9261,-.1332,2.267;2.0131,-1.0407,1.9016;.9934,-.0588,2.4896;-.7882,-.4219,-.439;.0135,-1.4853,-.8362;-.8644,-.3566,.9463;-2.0385,-.4609,-1.0089; -705.40013903 560.32490203 -1265.72504106 -2094.83007331 829.10503225 -1406.59981343 701.19967440 2.00599040 40.999913722883 40.999913722883 81.999827445766 -44.219850789067 -3.737212089935 -47.957062879002 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 -681.7390 -681.5367 -681.4626 -531.7273 -531.5499 -530.9262 -530.6591 -530.4020 -192.2903 -35.6564 -34.4186 -34.2697 -31.9901 -31.5448 -30.9271 -30.6899 -30.1775 -18.0176 -17.7590 -17.4049 -16.8261 -16.5962 -16.2116 -15.9250 -15.2809 -15.0248 -13.8679 -13.4873 -13.0028 -12.8599 -12.7611 -12.4729 -12.2331 -12.0905 -11.8190 -11.5297 -11.4100 -11.1660 -10.7879 -10.3949 -10.1604 2.4392 2.9095 3.7595 4.6191 4.7880 5.8558 6.5690 7.2201 7.8764 8.0094 8.5504 8.7759 9.8540 10.2398 10.8853 13.0063 14.2764 15.0286 21.4904 22.0701 22.4322 23.2990 23.3077 23.6858 24.9146 25.1472 25.4821 25.9217 26.5129 26.8784 27.1522 27.9272 28.2200 29.3982 29.7472 30.1365 30.2603 30.8067 31.4207 31.6374 31.8870 32.0517 32.3437 33.1588 33.3287 33.7125 34.1340 34.4538 34.8398 35.1125 35.3658 36.3387 36.6429 36.8541 37.4703 37.6859 38.8064 39.9891 41.0201 41.7802 45.1953 45.6854 45.8256 46.8252 47.1193 47.3996 47.5062 47.6711 47.8437 47.9474 48.1572 48.2532 48.4235 48.6196 48.8791 48.9412 49.2297 49.2766 50.0028 51.5632 52.2250 52.8504 53.4225 53.6327 54.8238 56.5883 59.0548 63.8380 66.6169 67.0858 67.2583 68.2797 68.7258 69.2975 69.8745 71.8116 73.4803 73.8531 74.5940 75.5924 79.3859 81.7661 88.5014 88.9393 89.4399 270.2257 687.4905 688.7335 691.8777 695.0675 697.4635 890.5279 891.6136 899.6635 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 0.506960 -0.876054 0.438563 -0.852601 0.464349 0.474921 0.429302 -0.805932 0.518043 -0.811368 0.455006 0.445716 -0.866257 0.458095 0.435623 0.728166 -0.383000 -0.389716 -0.369817 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 8.8761 0.5614 8.8526 0.5357 0.5251 0.5707 8.8059 0.4820 8.8114 0.5450 0.5543 8.8663 0.5419 0.5644 4.2718 9.3830 9.3897 9.3698 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 -0.8761 0.4386 -0.8526 0.4643 0.4749 0.4293 -0.8059 0.5180 -0.8114 0.4550 0.4457 -0.8663 0.4581 0.4356 0.7282 -0.3830 -0.3897 -0.3698 0.7618 1.6832 0.7898 1.6849 0.7958 0.8015 0.7968 1.8308 0.7530 1.7450 0.7802 0.7825 1.6908 0.8136 0.8016 3.6246 1.0331 1.0175 1.0384 0.7618 1.6832 0.7898 1.6849 0.7958 0.8015 0.7968 1.8308 0.7530 1.7450 0.7802 0.7825 1.6908 0.8136 0.8016 3.6246 1.0331 1.0175 1.0384 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5959 0.1623 0.7871 0.6010 0.2487 0.7085 0.7979 0.1458 0.1989 0.4973 0.6860 0.7675 0.7825 0.6675 0.7783 0.9113 0.9552 0.9917 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006751536 -705.340949186026 8.68831 -9.03069 -0.34238 5.56007 -4.96302 0.59706 4.36926 -4.11631 0.25295 0.73327 1.86383 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:-.7181,1.6315,-.9921;2.076,1.3586,.1336;2.8354,1.0734,-.3803;1.9281,-2.547,.9846;1.3229,-2.3087,.2695;2.0975,.838,.9899;1.4852,-3.2504,1.4619;-.1048,.849,-.9473;.8142,1.0896,-.5196;-2.0116,2.6544,-1.0996;-2.6544,2.0692,-1.5131;-2.3642,2.8366,-.2243;1.9392,-.1436,2.2661;2.0263,-1.0497,1.8973;1.0071,-.0711,2.492;-.7892,-.4185,-.4272;.015,-1.4782,-.8308;-.8623,-.3596,.9584;-2.0403,-.4592,-.9946; 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 560.0446281958 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 2.061e-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:-.7181,1.6315,-.9921;2.076,1.3586,.1336;2.8354,1.0734,-.3803;1.9281,-2.547,.9846;1.3229,-2.3087,.2695;2.0975,.838,.9899;1.4852,-3.2504,1.4619;-.1048,.849,-.9473;.8142,1.0896,-.5196;-2.0116,2.6544,-1.0996;-2.6544,2.0692,-1.5131;-2.3642,2.8366,-.2243;1.9392,-.1436,2.2661;2.0263,-1.0497,1.8973;1.0071,-.0711,2.492;-.7892,-.4185,-.4272;.015,-1.4782,-.8308;-.8623,-.3596,.9584;-2.0403,-.4592,-.9946; -705.40005719 560.04462820 -1265.44468539 -2094.27783595 828.83315056 -1406.59794394 701.19788674 2.00599285 40.999911278136 40.999911278136 81.999822556272 -44.219790180004 -3.737185449701 -47.956975629705 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 -681.7263 -681.5292 -681.4616 -531.7240 -531.5463 -530.9271 -530.6478 -530.4050 -192.2833 -35.6488 -34.4091 -34.2654 -31.9873 -31.5431 -30.9249 -30.6857 -30.1769 -18.0292 -17.7597 -17.4097 -16.8262 -16.5869 -16.2092 -15.9200 -15.2746 -15.0197 -13.8621 -13.4820 -12.9969 -12.8540 -12.7527 -12.4667 -12.2313 -12.0863 -11.8170 -11.5243 -11.4047 -11.1624 -10.7883 -10.3890 -10.1599 2.4380 2.9078 3.7593 4.6247 4.7850 5.8620 6.5656 7.2158 7.8731 8.0155 8.5461 8.7716 9.8590 10.2416 10.8992 13.0071 14.2809 15.0343 21.4727 22.0780 22.4280 23.2939 23.3065 23.6875 24.9160 25.1427 25.4836 25.9290 26.5099 26.8777 27.1622 27.9194 28.2353 29.3917 29.7571 30.1249 30.2732 30.7999 31.4280 31.6334 31.8850 32.0511 32.3481 33.1520 33.3305 33.7388 34.1341 34.4453 34.8414 35.1190 35.3535 36.3227 36.6574 36.8486 37.4748 37.6785 38.8233 39.9875 41.0495 41.7747 45.2093 45.6858 45.8412 46.8311 47.1182 47.4011 47.5089 47.6733 47.8464 47.9484 48.1604 48.2655 48.4220 48.6215 48.8912 48.9395 49.2442 49.2767 49.9852 51.5681 52.2320 52.8422 53.4086 53.6298 54.7967 56.5944 59.0774 63.8307 66.5806 67.0530 67.2492 68.2583 68.7212 69.3122 69.8846 71.8135 73.4813 73.9017 74.5841 75.5856 79.3905 81.7783 88.5025 88.9479 89.4351 270.2381 687.4884 688.7268 691.8679 695.0537 697.4630 890.5202 891.6158 899.6576 -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 0.507145 -0.876013 0.438540 -0.851980 0.463985 0.474976 0.429195 -0.806228 0.518321 -0.811504 0.454995 0.445708 -0.866324 0.458020 0.435744 0.728105 -0.383511 -0.389384 -0.369789 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 8.8760 0.5615 8.8520 0.5360 0.5250 0.5708 8.8062 0.4817 8.8115 0.5450 0.5543 8.8663 0.5420 0.5643 4.2719 9.3835 9.3894 9.3698 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 -0.8760 0.4385 -0.8520 0.4640 0.4750 0.4292 -0.8062 0.5183 -0.8115 0.4550 0.4457 -0.8663 0.4580 0.4357 0.7281 -0.3835 -0.3894 -0.3698 0.7617 1.6831 0.7899 1.6857 0.7961 0.8014 0.7969 1.8302 0.7527 1.7447 0.7802 0.7825 1.6908 0.8137 0.8015 3.6246 1.0322 1.0180 1.0384 0.7617 1.6831 0.7899 1.6857 0.7961 0.8014 0.7969 1.8302 0.7527 1.7447 0.7802 0.7825 1.6908 0.8137 0.8015 3.6246 1.0322 1.0180 1.0384 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5955 0.1624 0.7871 0.6009 0.2487 0.7091 0.7980 0.1458 0.1988 0.4969 0.6864 0.7675 0.7825 0.6676 0.7782 0.9107 0.9557 0.9918 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006743299 -705.340923841694 8.67887 -9.03796 -0.35909 5.55359 -4.93505 0.61853 4.26902 -4.04318 0.22584 0.75002 1.90640 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:-.7264,1.6385,-.9812;2.0761,1.3636,.1435;2.8276,1.0802,-.3831;1.931,-2.56,.9782;1.3267,-2.3131,.2649;2.1058,.8341,.9942;1.4779,-3.2556,1.458;-.1107,.8588,-.9261;.8095,1.1004,-.5017;-2.0203,2.6564,-1.1276;-2.6549,2.0657,-1.546;-2.3897,2.8538,-.263;1.9573,-.158,2.2622;2.041,-1.0646,1.8941;1.0269,-.0863,2.4952;-.7909,-.4133,-.4111;.0156,-1.4689,-.825;-.8583,-.3639,.9744;-2.0425,-.4538,-.9758; 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 559.6706890476 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 2.062e-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 0.016 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:-.7264,1.6385,-.9812;2.0761,1.3636,.1435;2.8276,1.0802,-.3831;1.931,-2.56,.9782;1.3267,-2.3131,.2649;2.1058,.8341,.9942;1.4779,-3.2556,1.458;-.1107,.8588,-.9261;.8095,1.1004,-.5017;-2.0203,2.6564,-1.1276;-2.6549,2.0657,-1.546;-2.3897,2.8538,-.263;1.9573,-.158,2.2622;2.041,-1.0646,1.8941;1.0269,-.0863,2.4952;-.7909,-.4133,-.4111;.0156,-1.4689,-.825;-.8583,-.3639,.9744;-2.0425,-.4538,-.9758; -705.39994962 559.67068905 -1265.07063867 -2093.54304004 828.47240137 -1406.59682050 701.19687088 2.00599415 40.999907914081 40.999907914081 81.999815828161 -44.219744156534 -3.737154448136 -47.956898604670 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 -681.7089 -681.5253 -681.4646 -531.7242 -531.5355 -530.9211 -530.6455 -530.4051 -192.2784 -35.6404 -34.3962 -34.2678 -31.9803 -31.5394 -30.9205 -30.6790 -30.1763 -18.0381 -17.7536 -17.4193 -16.8260 -16.5742 -16.2010 -15.9120 -15.2673 -15.0162 -13.8526 -13.4774 -12.9900 -12.8480 -12.7422 -12.4600 -12.2327 -12.0806 -11.8171 -11.5168 -11.4010 -11.1570 -10.7846 -10.3862 -10.1564 2.4403 2.9081 3.7585 4.6296 4.7848 5.8668 6.5580 7.2096 7.8685 8.0235 8.5413 8.7727 9.8700 10.2443 10.9033 13.0022 14.2938 15.0393 21.4529 22.0877 22.4186 23.2851 23.3006 23.7025 24.9180 25.1390 25.4857 25.9292 26.5078 26.8773 27.1722 27.9077 28.2463 29.3907 29.7723 30.1090 30.2966 30.7855 31.4311 31.6319 31.8862 32.0421 32.3564 33.1425 33.3373 33.7661 34.1364 34.4398 34.8434 35.1319 35.3421 36.3046 36.6647 36.8415 37.4790 37.6633 38.8284 39.9817 41.0859 41.7764 45.2321 45.6756 45.8538 46.8323 47.1214 47.4035 47.5128 47.6789 47.8465 47.9490 48.1595 48.2762 48.4232 48.6254 48.9003 48.9355 49.2566 49.2870 49.9651 51.5659 52.2425 52.8304 53.3827 53.6265 54.7572 56.5987 59.0707 63.8264 66.5281 67.0104 67.2416 68.2378 68.7272 69.3417 69.8960 71.8230 73.4540 73.9544 74.5712 75.6168 79.3979 81.7653 88.5041 88.9644 89.4178 270.2367 687.4865 688.7156 691.8605 695.0380 697.4665 890.5058 891.6179 899.6518 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 0.507236 -0.875735 0.438372 -0.851460 0.463738 0.475251 0.429025 -0.807123 0.518428 -0.811781 0.455042 0.445660 -0.866327 0.457954 0.435747 0.728676 -0.384616 -0.388596 -0.369489 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 0.4928 8.8757 0.5616 8.8515 0.5363 0.5247 0.5710 8.8071 0.4816 8.8118 0.5450 0.5543 8.8663 0.5420 0.5643 4.2713 9.3846 9.3886 9.3695 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 0.5072 -0.8757 0.4384 -0.8515 0.4637 0.4753 0.4290 -0.8071 0.5184 -0.8118 0.4550 0.4457 -0.8663 0.4580 0.4357 0.7287 -0.3846 -0.3886 -0.3695 0.7618 1.6836 0.7900 1.6864 0.7963 0.8011 0.7970 1.8285 0.7526 1.7441 0.7802 0.7826 1.6907 0.8138 0.8014 3.6238 1.0306 1.0190 1.0388 0.7618 1.6836 0.7900 1.6864 0.7963 0.8011 0.7970 1.8285 0.7526 1.7441 0.7802 0.7826 1.6907 0.8138 0.8014 3.6238 1.0306 1.0190 1.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5952 0.1626 0.7872 0.6008 0.2491 0.7095 0.7982 0.1460 0.1985 0.4963 0.6859 0.7675 0.7825 0.6677 0.7782 0.9093 0.9570 0.9923 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006732264 -705.340883711139 8.66629 -9.04807 -0.38177 5.53200 -4.89589 0.63610 4.14308 -3.94329 0.19979 0.76831 1.95288 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:-.7275,1.6393,-.9836;2.0766,1.3666,.1466;2.8255,1.0821,-.3826;1.9293,-2.5631,.9774;1.3228,-2.3153,.266;2.1067,.835,.9958;1.4791,-3.2606,1.457;-.1108,.8613,-.9216;.8082,1.1052,-.4956;-2.0212,2.6558,-1.1325;-2.6538,2.0646,-1.5533;-2.3949,2.8532,-.2699;1.9622,-.1606,2.2609;2.0446,-1.0659,1.8889;1.0324,-.0895,2.4955;-.7912,-.4117,-.4075;.0145,-1.4674,-.8226;-.8579,-.3636,.9778;-2.0427,-.4511,-.9725; 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 559.6218255999 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 2.062e-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:-.7275,1.6393,-.9836;2.0766,1.3666,.1466;2.8255,1.0821,-.3826;1.9293,-2.5631,.9774;1.3228,-2.3153,.266;2.1067,.835,.9958;1.4791,-3.2606,1.457;-.1108,.8613,-.9216;.8082,1.1052,-.4956;-2.0212,2.6558,-1.1325;-2.6538,2.0646,-1.5533;-2.3949,2.8532,-.2699;1.9622,-.1606,2.2609;2.0446,-1.0659,1.8889;1.0324,-.0895,2.4955;-.7912,-.4117,-.4075;.0145,-1.4674,-.8226;-.8579,-.3636,.9778;-2.0427,-.4511,-.9725; -705.39994970 559.62182560 -1265.02177530 -2093.44501394 828.42323864 -1406.59816958 701.19821987 2.00599221 40.999907136505 40.999907136505 81.999814273011 -44.219940906077 -3.737183148640 -47.957124054716 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 -681.7104 -681.5270 -681.4656 -531.7251 -531.5305 -530.9210 -530.6459 -530.4046 -192.2805 -35.6423 -34.3970 -34.2712 -31.9793 -31.5388 -30.9210 -30.6782 -30.1769 -18.0404 -17.7525 -17.4178 -16.8279 -16.5777 -16.1991 -15.9118 -15.2690 -15.0183 -13.8535 -13.4789 -12.9897 -12.8487 -12.7430 -12.4613 -12.2321 -12.0816 -11.8183 -11.5168 -11.4023 -11.1535 -10.7846 -10.3839 -10.1583 2.4415 2.9093 3.7600 4.6312 4.7844 5.8694 6.5601 7.2082 7.8715 8.0248 8.5417 8.7801 9.8775 10.2411 10.8970 13.0021 14.2984 15.0404 21.4402 22.0859 22.4156 23.2862 23.3029 23.7128 24.9201 25.1364 25.4900 25.9246 26.5108 26.8786 27.1726 27.9061 28.2511 29.3850 29.7699 30.1155 30.3047 30.7868 31.4419 31.6347 31.8891 32.0363 32.3641 33.1409 33.3388 33.7653 34.1356 34.4408 34.8417 35.1376 35.3397 36.3061 36.6667 36.8420 37.4847 37.6577 38.8312 39.9701 41.0877 41.7721 45.2356 45.6696 45.8555 46.8324 47.1201 47.3977 47.5113 47.6768 47.8462 47.9546 48.1558 48.2787 48.4221 48.6210 48.9056 48.9364 49.2577 49.2972 49.9776 51.5643 52.2512 52.8299 53.3742 53.6234 54.7510 56.5988 59.0531 63.8262 66.5276 67.0094 67.2323 68.2485 68.7255 69.3619 69.9018 71.8214 73.4721 73.9966 74.5734 75.6419 79.3995 81.7529 88.5071 88.9699 89.4107 270.2317 687.4894 688.7184 691.8683 695.0530 697.4707 890.5055 891.6148 899.6496 -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 0.507362 -0.875679 0.438385 -0.851718 0.463820 0.475206 0.429126 -0.807751 0.518406 -0.811814 0.454985 0.445729 -0.866310 0.458044 0.435738 0.728865 -0.384569 -0.388258 -0.369566 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 0.4926 8.8757 0.5616 8.8517 0.5362 0.5248 0.5709 8.8078 0.4816 8.8118 0.5450 0.5543 8.8663 0.5420 0.5643 4.2711 9.3846 9.3883 9.3696 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 0.5074 -0.8757 0.4384 -0.8517 0.4638 0.4752 0.4291 -0.8078 0.5184 -0.8118 0.4550 0.4457 -0.8663 0.4580 0.4357 0.7289 -0.3846 -0.3883 -0.3696 0.7617 1.6836 0.7899 1.6861 0.7962 0.8011 0.7969 1.8276 0.7526 1.7442 0.7802 0.7825 1.6908 0.8137 0.8014 3.6235 1.0307 1.0195 1.0388 0.7617 1.6836 0.7899 1.6861 0.7962 0.8011 0.7969 1.8276 0.7526 1.7442 0.7802 0.7825 1.6908 0.8137 0.8014 3.6235 1.0307 1.0195 1.0388 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5950 0.1626 0.7872 0.6008 0.2492 0.7093 0.7981 0.1460 0.1987 0.4961 0.6853 0.7676 0.7825 0.6676 0.7783 0.9093 0.9575 0.9921 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006730829 -705.340884862006 8.66519 -9.05279 -0.38760 5.51868 -4.88552 0.63315 4.11153 -3.92168 0.18985 0.76626 1.94769 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:-.7275,1.6393,-.9836;2.0766,1.3666,.1466;2.8255,1.0821,-.3826;1.9293,-2.5631,.9774;1.3228,-2.3153,.266;2.1067,.835,.9958;1.4791,-3.2606,1.457;-.1108,.8613,-.9216;.8082,1.1052,-.4956;-2.0212,2.6558,-1.1325;-2.6538,2.0646,-1.5533;-2.3949,2.8532,-.2699;1.9622,-.1606,2.2609;2.0446,-1.0659,1.8889;1.0324,-.0895,2.4955;-.7912,-.4117,-.4075;.0145,-1.4674,-.8226;-.8579,-.3636,.9778;-2.0427,-.4511,-.9725; 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 559.6218255999 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 2.062e-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 0.010 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:-.7275,1.6393,-.9836;2.0766,1.3666,.1466;2.8255,1.0821,-.3826;1.9293,-2.5631,.9774;1.3228,-2.3153,.266;2.1067,.835,.9958;1.4791,-3.2606,1.457;-.1108,.8613,-.9216;.8082,1.1052,-.4956;-2.0212,2.6558,-1.1325;-2.6538,2.0646,-1.5533;-2.3949,2.8532,-.2699;1.9622,-.1606,2.2609;2.0446,-1.0659,1.8889;1.0324,-.0895,2.4955;-.7912,-.4117,-.4075;.0145,-1.4674,-.8226;-.8579,-.3636,.9778;-2.0427,-.4511,-.9725; -705.39995657 559.62182560 -1265.02178217 -2093.44536270 828.42358053 -1406.59859996 701.19864339 2.00599162 40.999907137072 40.999907137072 81.999814274144 -44.219953272355 -3.737183577326 -47.957136849681 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 -681.7116 -681.5267 -681.4652 -531.7260 -531.5300 -530.9232 -530.6474 -530.4035 -192.2801 -35.6423 -34.3972 -34.2710 -31.9794 -31.5390 -30.9213 -30.6786 -30.1768 -18.0404 -17.7524 -17.4181 -16.8285 -16.5779 -16.1989 -15.9118 -15.2691 -15.0183 -13.8538 -13.4792 -12.9899 -12.8487 -12.7431 -12.4615 -12.2321 -12.0817 -11.8183 -11.5169 -11.4023 -11.1536 -10.7852 -10.3843 -10.1581 2.4414 2.9092 3.7598 4.6312 4.7843 5.8693 6.5600 7.2083 7.8715 8.0248 8.5418 8.7800 9.8774 10.2411 10.8972 13.0021 14.2985 15.0405 21.4401 22.0858 22.4155 23.2862 23.3028 23.7127 24.9199 25.1364 25.4899 25.9245 26.5108 26.8785 27.1725 27.9058 28.2511 29.3850 29.7698 30.1154 30.3046 30.7869 31.4418 31.6345 31.8887 32.0360 32.3639 33.1409 33.3387 33.7652 34.1356 34.4408 34.8417 35.1377 35.3396 36.3061 36.6666 36.8421 37.4847 37.6578 38.8313 39.9701 41.0876 41.7720 45.2356 45.6696 45.8555 46.8322 47.1198 47.3974 47.5113 47.6766 47.8459 47.9543 48.1558 48.2784 48.4222 48.6211 48.9056 48.9364 49.2574 49.2971 49.9775 51.5642 52.2511 52.8297 53.3739 53.6233 54.7510 56.5989 59.0533 63.8260 66.5276 67.0094 67.2324 68.2485 68.7251 69.3620 69.9019 71.8212 73.4719 73.9966 74.5735 75.6415 79.3994 81.7530 88.5073 88.9700 89.4108 270.2320 687.4889 688.7179 691.8671 695.0531 697.4705 890.5050 891.6149 899.6495 -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 0.507361 -0.875712 0.438399 -0.851740 0.463828 0.475212 0.429136 -0.807742 0.518408 -0.811825 0.454989 0.445734 -0.866293 0.458042 0.435732 0.728876 -0.384582 -0.388257 -0.369566 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 0.4926 8.8757 0.5616 8.8517 0.5362 0.5248 0.5709 8.8077 0.4816 8.8118 0.5450 0.5543 8.8663 0.5420 0.5643 4.2711 9.3846 9.3883 9.3696 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 0.5074 -0.8757 0.4384 -0.8517 0.4638 0.4752 0.4291 -0.8077 0.5184 -0.8118 0.4550 0.4457 -0.8663 0.4580 0.4357 0.7289 -0.3846 -0.3883 -0.3696 0.7617 1.6836 0.7899 1.6861 0.7962 0.8011 0.7969 1.8276 0.7525 1.7442 0.7802 0.7825 1.6908 0.8137 0.8014 3.6235 1.0306 1.0195 1.0388 0.7617 1.6836 0.7899 1.6861 0.7962 0.8011 0.7969 1.8276 0.7525 1.7442 0.7802 0.7825 1.6908 0.8137 0.8014 3.6235 1.0306 1.0195 1.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5950 0.1626 0.7872 0.6007 0.2492 0.7093 0.7981 0.1460 0.1987 0.4961 0.6853 0.7676 0.7825 0.6676 0.7783 0.9093 0.9575 0.9921 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006730829 -705.340891727242 8.66519 -9.05278 -0.38760 5.51868 -4.88553 0.63315 4.11153 -3.92159 0.18994 0.76628 1.94772