Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6247,-.6038,-.1377;-5.4605,-.4832,-.5927;-4.8362,-.7159,.7904;.6825,1.5997,1.6209;-2.4796,-2.4197,-1.4412;3.0844,-.5819,1.2086;2.2599,-1.0382,-.3973;2.6862,-1.6583,-.9934;-.0506,1.3698,.884;-.2681,.3506,.9142;2.0256,-.2535,-.9242;.3398,1.5218,-.0211;-2.327,-1.5146,-1.1569;-3.1886,-1.1815,-.814;1.7343,1.8239,2.5013;2.4054,1.0894,2.4228;3.3121,-.1938,2.0714;4.2666,-.1336,2.1158;-.4126,-1.0992,.7917;-1.1003,-1.3455,.1407;.4336,-1.4336,.4567;-.8527,.0748,-2.8845;-1.4439,-.4768,-2.3387;-1.3975,.5055,-3.5464;1.0275,1.2401,-1.5151;1.4405,1.9694,-1.9859;.3161,.8612,-2.1041;1.504,1.9233,3.429; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.3738343639 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 2.363e-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 0.011 sec Total time needed 0.018 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6247,-.6038,-.1377;-5.4605,-.4832,-.5927;-4.8362,-.7159,.7904;.6825,1.5997,1.6209;-2.4796,-2.4197,-1.4412;3.0844,-.5819,1.2086;2.2599,-1.0382,-.3973;2.6862,-1.6583,-.9934;-.0506,1.3698,.884;-.2681,.3506,.9142;2.0256,-.2535,-.9242;.3398,1.5218,-.0211;-2.327,-1.5146,-1.1569;-3.1886,-1.1815,-.814;1.7343,1.8239,2.5013;2.4054,1.0894,2.4228;3.3121,-.1938,2.0714;4.2666,-.1336,2.1158;-.4126,-1.0992,.7917;-1.1003,-1.3455,.1407;.4336,-1.4336,.4567;-.8527,.0748,-2.8845;-1.4439,-.4768,-2.3387;-1.3975,.5055,-3.5464;1.0275,1.2401,-1.5151;1.4405,1.9694,-1.9859;.3161,.8612,-2.1041;1.504,1.9233,3.429; -686.92837539 591.37383436 -1278.30220976 -2112.70607663 834.40386687 -1369.67097983 682.74260443 2.00613082 45.000031173738 45.000031173738 90.000062347476 -45.144475319133 -4.024320823149 -49.168796142282 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8990 -19.8303 -19.6727 -19.4814 -17.2637 -17.0355 -16.6068 -16.1852 -15.7738 -15.6818 -15.5763 -15.0560 -14.8205 -14.2237 -14.0595 -13.9755 -13.9325 -13.7181 -13.6290 -13.5666 -13.3170 -0.9047 -0.3156 0.3358 0.6579 0.8134 1.2725 1.5778 2.1254 2.2625 3.3276 3.7355 4.0613 4.6636 5.0250 5.6586 5.7430 6.1421 6.5430 7.2623 17.1696 17.6470 18.1166 19.0635 19.5821 19.7082 20.1129 20.2886 20.3684 20.5734 21.3906 21.6130 22.1342 22.5429 22.6533 22.7420 22.8262 23.2014 23.3964 23.5674 23.8144 23.9442 24.3581 25.0633 25.2516 25.9356 26.3268 26.7188 27.5013 27.9390 28.0072 28.1179 28.5805 28.8949 29.1218 29.1882 29.6742 29.8202 30.8771 31.0953 31.2964 31.7745 32.4813 33.6525 34.9100 35.2951 43.0470 43.1726 43.5689 43.6832 43.9956 44.4145 44.5148 44.5756 44.6241 44.7061 44.7807 44.8218 44.8630 44.9367 44.9603 45.0321 45.1459 45.1819 45.3429 45.3878 45.4806 45.4867 46.0887 46.4696 46.6869 47.0038 47.5588 48.2122 48.9801 49.4751 49.9131 50.2282 50.5535 50.8532 51.0961 61.7939 63.6409 64.4819 65.2605 65.4028 65.8911 66.1989 66.2990 67.6185 68.8486 68.9809 69.9961 70.1108 70.4106 72.1221 72.5149 72.9117 74.5245 76.6411 682.9613 684.5278 685.4895 687.3041 689.7281 690.8603 691.4788 692.1753 694.5157 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.833912 0.455291 0.455319 0.506266 0.451135 0.460649 -0.869184 0.449689 -0.884766 0.494101 0.460093 0.487592 -0.881491 0.485249 -0.877070 0.483614 -0.864689 0.445503 -0.883469 0.466126 0.455016 -0.875190 0.465993 0.444448 -0.893401 0.455586 0.484786 0.456720 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8339 0.5447 0.5447 0.4937 0.5489 0.5394 8.8692 0.5503 8.8848 0.5059 0.5399 0.5124 8.8815 0.5148 8.8771 0.5164 8.8647 0.5545 8.8835 0.5339 0.5450 8.8752 0.5340 0.5556 8.8934 0.5444 0.5152 0.5433 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8339 0.4553 0.4553 0.5063 0.4511 0.4606 -0.8692 0.4497 -0.8848 0.4941 0.4601 0.4876 -0.8815 0.4852 -0.8771 0.4836 -0.8647 0.4455 -0.8835 0.4661 0.4550 -0.8752 0.4660 0.4444 -0.8934 0.4556 0.4848 0.4567 1.7066 0.7756 0.7753 0.7639 0.7792 0.8038 1.6916 0.7815 1.6981 0.7798 0.8041 0.7888 1.7038 0.7863 1.6889 0.7904 1.6800 0.7847 1.6860 0.8041 0.8045 1.6672 0.8014 0.7858 1.6936 0.7772 0.7882 0.7758 1.7066 0.7756 0.7753 0.7639 0.7792 0.8038 1.6916 0.7815 1.6981 0.7798 0.8041 0.7888 1.7038 0.7863 1.6889 0.7904 1.6800 0.7847 1.6860 0.8041 0.8045 1.6672 0.8014 0.7858 1.6936 0.7772 0.7882 0.7758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7748 0.7748 0.1462 0.4896 0.2725 0.7774 0.1108 0.6910 0.7800 0.6892 0.5281 0.6167 0.2513 0.1107 0.1691 0.6375 0.1309 0.1219 0.6071 0.7725 0.1800 0.7833 0.6700 0.7189 0.6764 0.7845 0.1800 0.7738 0.6038 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009773200 -686.863688384718 -0.93432 -0.14961 -1.08393 -0.81627 0.43529 -0.38098 -1.64906 0.55426 -1.09479 1.58702 4.03388 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6255,-.6059,-.1385;-5.4602,-.483,-.5956;-4.8379,-.7151,.7909;.684,1.5985,1.622;-2.4788,-2.419,-1.4416;3.0842,-.5797,1.21;2.2575,-1.0388,-.3956;2.6854,-1.6577,-.9921;-.0493,1.3697,.8846;-.2677,.351,.9135;2.023,-.2533,-.9214;.3408,1.5224,-.0204;-2.328,-1.5139,-1.1561;-3.1904,-1.1835,-.8125;1.736,1.8233,2.5014;2.4077,1.0895,2.423;3.313,-.1961,2.0742;4.2688,-.1304,2.1146;-.412,-1.0982,.7913;-1.0994,-1.3472,.1411;.4339,-1.4339,.4577;-.8537,.0757,-2.8864;-1.4453,-.479,-2.3438;-1.3976,.5082,-3.5472;1.0265,1.2393,-1.5161;1.4393,1.9693,-1.9854;.3157,.861,-2.1065;1.506,1.9228,3.4289; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.3250608527 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 2.361e-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 0.017 sec Total time needed 0.024 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6255,-.6059,-.1385;-5.4602,-.483,-.5956;-4.8379,-.7151,.7909;.684,1.5985,1.622;-2.4788,-2.419,-1.4416;3.0842,-.5797,1.21;2.2575,-1.0388,-.3956;2.6854,-1.6577,-.9921;-.0493,1.3697,.8846;-.2677,.351,.9135;2.023,-.2533,-.9214;.3408,1.5224,-.0204;-2.328,-1.5139,-1.1561;-3.1904,-1.1835,-.8125;1.736,1.8233,2.5014;2.4077,1.0895,2.423;3.313,-.1961,2.0742;4.2688,-.1304,2.1146;-.412,-1.0982,.7913;-1.0994,-1.3472,.1411;.4339,-1.4339,.4577;-.8537,.0757,-2.8864;-1.4453,-.479,-2.3438;-1.3976,.5082,-3.5472;1.0265,1.2393,-1.5161;1.4393,1.9693,-1.9854;.3157,.861,-2.1065;1.506,1.9228,3.4289; -686.92840577 591.32506085 -1278.25346663 -2112.61367898 834.36021235 -1369.66659571 682.73818994 2.00613737 45.000030388837 45.000030388837 90.000060777675 -45.143879826883 -4.024283190975 -49.168163017858 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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65.8946 66.1966 66.3091 67.6084 68.8175 68.9797 69.9690 70.0831 70.4048 72.1619 72.5081 72.9096 74.5443 76.6475 682.9581 684.5247 685.4852 687.3080 689.7364 690.8642 691.4695 692.1749 694.5189 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.833920 0.455356 0.455413 0.506244 0.450821 0.460413 -0.869194 0.449721 -0.884731 0.494248 0.460039 0.487536 -0.881456 0.485266 -0.877104 0.483394 -0.864048 0.445323 -0.883724 0.466143 0.455194 -0.875134 0.465977 0.444458 -0.893420 0.455478 0.484891 0.456814 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8339 0.5446 0.5446 0.4938 0.5492 0.5396 8.8692 0.5503 8.8847 0.5058 0.5400 0.5125 8.8815 0.5147 8.8771 0.5166 8.8640 0.5547 8.8837 0.5339 0.5448 8.8751 0.5340 0.5555 8.8934 0.5445 0.5151 0.5432 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8339 0.4554 0.4554 0.5062 0.4508 0.4604 -0.8692 0.4497 -0.8847 0.4942 0.4600 0.4875 -0.8815 0.4853 -0.8771 0.4834 -0.8640 0.4453 -0.8837 0.4661 0.4552 -0.8751 0.4660 0.4445 -0.8934 0.4555 0.4849 0.4568 1.7066 0.7756 0.7753 0.7638 0.7794 0.8040 1.6916 0.7815 1.6982 0.7796 0.8042 0.7888 1.7036 0.7863 1.6889 0.7907 1.6808 0.7849 1.6857 0.8041 0.8044 1.6672 0.8015 0.7857 1.6936 0.7773 0.7881 0.7758 1.7066 0.7756 0.7753 0.7638 0.7794 0.8040 1.6916 0.7815 1.6982 0.7796 0.8042 0.7888 1.7036 0.7863 1.6889 0.7907 1.6808 0.7849 1.6857 0.8041 0.8044 1.6672 0.8015 0.7857 1.6936 0.7773 0.7881 0.7758 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7747 0.7746 0.1465 0.4895 0.2725 0.7777 0.1108 0.6912 0.7800 0.6891 0.5281 0.6170 0.2512 0.1108 0.1689 0.6373 0.1308 0.1219 0.6070 0.7724 0.1804 0.7835 0.6701 0.7186 0.6766 0.7845 0.1799 0.7738 0.6037 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009771441 -686.863704849971 -0.93043 -0.15043 -1.08086 -0.80723 0.43536 -0.37188 -1.65429 0.55627 -1.09802 1.58499 4.02873 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6267,-.6109,-.1405;-5.4591,-.4837,-.601;-4.841,-.7143,.79;.6885,1.5996,1.622;-2.4802,-2.4201,-1.442;3.0844,-.582,1.2157;2.2557,-1.037,-.3921;2.6835,-1.6569,-.9878;-.0468,1.3696,.8864;-.2648,.3509,.9154;2.0172,-.2539,-.9199;.3396,1.5226,-.0201;-2.3288,-1.5149,-1.1564;-3.1912,-1.1846,-.8118;1.7401,1.8222,2.5015;2.4097,1.0861,2.4263;3.3173,-.1981,2.0786;4.2741,-.1236,2.1097;-.4114,-1.0969,.7913;-1.0991,-1.3466,.1419;.4338,-1.434,.4581;-.8547,.075,-2.8911;-1.4496,-.475,-2.347;-1.3969,.5127,-3.5494;1.0244,1.2377,-1.5177;1.4368,1.9682,-1.9861;.3126,.8604,-2.1083;1.5089,1.924,3.4284; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.1881770802 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 2.359e-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 0.011 sec Total time needed 0.017 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6267,-.6109,-.1405;-5.4591,-.4837,-.601;-4.841,-.7143,.79;.6885,1.5996,1.622;-2.4802,-2.4201,-1.442;3.0844,-.582,1.2157;2.2557,-1.037,-.3921;2.6835,-1.6569,-.9878;-.0468,1.3696,.8864;-.2648,.3509,.9154;2.0172,-.2539,-.9199;.3396,1.5226,-.0201;-2.3288,-1.5149,-1.1564;-3.1912,-1.1846,-.8118;1.7401,1.8222,2.5015;2.4097,1.0861,2.4263;3.3173,-.1981,2.0786;4.2741,-.1236,2.1097;-.4114,-1.0969,.7913;-1.0991,-1.3466,.1419;.4338,-1.434,.4581;-.8547,.075,-2.8911;-1.4496,-.475,-2.347;-1.3969,.5127,-3.5494;1.0244,1.2377,-1.5177;1.4368,1.9682,-1.9861;.3126,.8604,-2.1083;1.5089,1.924,3.4284; -686.92841578 591.18817708 -1278.11659286 -2112.34169055 834.22509769 -1369.66348073 682.73506495 2.00614199 45.000027617160 45.000027617160 90.000055234320 -45.143375239841 -4.024240324033 -49.167615563874 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8269 -19.6719 -19.4699 -17.2658 -17.0270 -16.6085 -16.1798 -15.7691 -15.6789 -15.5671 -15.0593 -14.8265 -14.2204 -14.0503 -13.9725 -13.9325 -13.7253 -13.6270 -13.5711 -13.3199 -0.9024 -0.3203 0.3294 0.6573 0.8120 1.2711 1.5618 2.1335 2.2506 3.3240 3.7423 4.0541 4.6559 5.0191 5.6695 5.7361 6.1375 6.5441 7.2668 17.1686 17.6533 18.1087 19.0675 19.5772 19.7187 20.1154 20.2852 20.3633 20.5724 21.3816 21.6138 22.1333 22.5363 22.6383 22.7322 22.8002 23.1990 23.3871 23.5697 23.8145 23.9389 24.3608 25.0653 25.2499 25.9565 26.3249 26.7134 27.4889 27.9410 27.9965 28.1165 28.6009 28.8892 29.1224 29.1836 29.6728 29.8256 30.8887 31.0783 31.2822 31.7560 32.4736 33.6423 34.8983 35.2949 43.0420 43.1736 43.5684 43.6860 43.9964 44.4236 44.5183 44.5788 44.6406 44.7089 44.7820 44.8234 44.8545 44.9290 44.9579 45.0544 45.1431 45.1835 45.3394 45.3808 45.4719 45.5009 46.0933 46.4790 46.6847 47.0016 47.5533 48.1975 48.9878 49.4723 49.9263 50.2318 50.5676 50.8590 51.0852 61.7521 63.6549 64.4825 65.2309 65.3584 65.9018 66.2038 66.3145 67.5912 68.7909 68.9803 69.9509 70.0584 70.4064 72.1840 72.5064 72.8831 74.5566 76.6651 682.9515 684.5228 685.4782 687.3116 689.7368 690.8613 691.4640 692.1777 694.5196 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.834222 0.455509 0.455664 0.506352 0.450746 0.460409 -0.869466 0.449669 -0.884877 0.494392 0.460153 0.487375 -0.881597 0.485210 -0.877093 0.483327 -0.863529 0.445235 -0.883850 0.466139 0.455257 -0.874505 0.465780 0.444405 -0.893419 0.455435 0.484665 0.456838 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8342 0.5445 0.5443 0.4936 0.5493 0.5396 8.8695 0.5503 8.8849 0.5056 0.5398 0.5126 8.8816 0.5148 8.8771 0.5167 8.8635 0.5548 8.8839 0.5339 0.5447 8.8745 0.5342 0.5556 8.8934 0.5446 0.5153 0.5432 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8342 0.4555 0.4557 0.5064 0.4507 0.4604 -0.8695 0.4497 -0.8849 0.4944 0.4602 0.4874 -0.8816 0.4852 -0.8771 0.4833 -0.8635 0.4452 -0.8839 0.4661 0.4553 -0.8745 0.4658 0.4444 -0.8934 0.4554 0.4847 0.4568 1.7063 0.7755 0.7752 0.7637 0.7795 0.8039 1.6914 0.7815 1.6980 0.7795 0.8042 0.7890 1.7033 0.7863 1.6889 0.7908 1.6815 0.7849 1.6855 0.8041 0.8044 1.6680 0.8016 0.7857 1.6935 0.7773 0.7883 0.7757 1.7063 0.7755 0.7752 0.7637 0.7795 0.8039 1.6914 0.7815 1.6980 0.7795 0.8042 0.7890 1.7033 0.7863 1.6889 0.7908 1.6815 0.7849 1.6855 0.8041 0.8044 1.6680 0.8016 0.7857 1.6935 0.7773 0.7883 0.7757 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7745 0.7744 0.1466 0.4891 0.2727 0.7778 0.1104 0.6915 0.7800 0.6888 0.5279 0.6174 0.2512 0.1110 0.1687 0.6371 0.1308 0.1216 0.6068 0.7724 0.1808 0.7836 0.6702 0.7183 0.6770 0.7845 0.1803 0.7739 0.6036 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009768245 -686.863710367205 -0.94189 -0.14811 -1.08999 -0.78451 0.43418 -0.35033 -1.65756 0.55830 -1.09925 1.58719 4.03431 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6274,-.6122,-.1417;-5.4589,-.4845,-.6035;-4.8429,-.7144,.7883;.69,1.5977,1.6235;-2.4801,-2.4199,-1.4422;3.0853,-.5826,1.218;2.2543,-1.0363,-.3906;2.6822,-1.6563,-.9859;-.0458,1.3696,.8876;-.2655,.3511,.9154;2.0168,-.2529,-.9184;.3404,1.5227,-.0188;-2.3292,-1.5147,-1.1566;-3.1918,-1.1853,-.8115;1.742,1.8218,2.5015;2.4121,1.0861,2.4265;3.3197,-.1986,2.0805;4.276,-.1208,2.1078;-.4119,-1.0965,.7918;-1.0994,-1.3462,.1422;.4336,-1.4334,.4587;-.8561,.0759,-2.8929;-1.4504,-.4755,-2.3496;-1.3986,.5148,-3.5502;1.0227,1.237,-1.518;1.4362,1.9667,-1.9868;.3118,.859,-2.1092;1.5113,1.9243,3.4284; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.1345460956 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 2.357e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.097 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6274,-.6122,-.1417;-5.4589,-.4845,-.6035;-4.8429,-.7144,.7883;.69,1.5977,1.6235;-2.4801,-2.4199,-1.4422;3.0853,-.5826,1.218;2.2543,-1.0363,-.3906;2.6822,-1.6563,-.9859;-.0458,1.3696,.8876;-.2655,.3511,.9154;2.0168,-.2529,-.9184;.3404,1.5227,-.0188;-2.3292,-1.5147,-1.1566;-3.1918,-1.1853,-.8115;1.742,1.8218,2.5015;2.4121,1.0861,2.4265;3.3197,-.1986,2.0805;4.276,-.1208,2.1078;-.4119,-1.0965,.7918;-1.0994,-1.3462,.1422;.4336,-1.4334,.4587;-.8561,.0759,-2.8929;-1.4504,-.4755,-2.3496;-1.3986,.5148,-3.5502;1.0227,1.237,-1.518;1.4362,1.9667,-1.9868;.3118,.859,-2.1092;1.5113,1.9243,3.4284; -686.92841700 591.13454610 -1278.06296309 -2112.23374432 834.17078123 -1369.66407107 682.73565407 2.00614112 45.000027275037 45.000027275037 90.000054550075 -45.143447979089 -4.024248116721 -49.167696095810 0 1 2 3 4 5 6 7 8 9 10 11 12 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 590.9906233982 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 2.355e-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 0.060 sec Total time needed 0.076 sec 1 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 5 143.9946 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0.6886 0.5274 0.6182 0.2516 0.1114 0.1679 0.6371 0.1308 0.1214 0.6064 0.7722 0.1813 0.7836 0.6703 0.7178 0.6773 0.7844 0.1805 0.7740 0.6034 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009763081 -686.863718792901 -0.93869 -0.14599 -1.08469 -0.77805 0.43352 -0.34452 -1.66984 0.56354 -1.10630 1.58718 4.03429 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6314,-.6154,-.1489;-5.4609,-.4891,-.6141;-4.8509,-.717,.7794;.6964,1.595,1.6271;-2.4783,-2.4199,-1.4415;3.0921,-.583,1.2236;2.2518,-1.0347,-.384;2.6762,-1.6568,-.9796;-.0425,1.3697,.8927;-.2662,.3514,.9196;2.0127,-.2527,-.9134;.3406,1.5226,-.0146;-2.3292,-1.5138,-1.1581;-3.1927,-1.1855,-.8144;1.7493,1.8198,2.5017;2.4205,1.0845,2.4278;3.3309,-.1975,2.0841;4.2856,-.1114,2.1021;-.4148,-1.0954,.7944;-1.1015,-1.3427,.1428;.4316,-1.4305,.4609;-.8618,.0788,-2.8979;-1.454,-.4748,-2.3553;-1.4063,.5209,-3.5519;1.0177,1.2331,-1.5183;1.4342,1.9598,-1.9894;.3068,.8554,-2.1095;1.5204,1.9256,3.4289; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 590.9151010237 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 2.354e-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 0.014 sec Total time needed 0.035 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6314,-.6154,-.1489;-5.4609,-.4891,-.6141;-4.8509,-.717,.7794;.6964,1.595,1.6271;-2.4783,-2.4199,-1.4415;3.0921,-.583,1.2236;2.2518,-1.0347,-.384;2.6762,-1.6568,-.9796;-.0425,1.3697,.8927;-.2662,.3514,.9196;2.0127,-.2527,-.9134;.3406,1.5226,-.0146;-2.3292,-1.5138,-1.1581;-3.1927,-1.1855,-.8144;1.7493,1.8198,2.5017;2.4205,1.0845,2.4278;3.3309,-.1975,2.0841;4.2856,-.1114,2.1021;-.4148,-1.0954,.7944;-1.1015,-1.3427,.1428;.4316,-1.4305,.4609;-.8618,.0788,-2.8979;-1.454,-.4748,-2.3553;-1.4063,.5209,-3.5519;1.0177,1.2331,-1.5183;1.4342,1.9598,-1.9894;.3068,.8554,-2.1095;1.5204,1.9256,3.4289; -686.92841665 590.91510102 -1277.84351767 -2111.78974377 833.94622610 -1369.66678410 682.73836745 2.00613712 45.000026812043 45.000026812043 90.000053624085 -45.143745895357 -4.024271805796 -49.168017701153 0 1 2 3 4 5 6 7 8 9 10 11 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65.2197 65.3429 65.8909 66.1918 66.2943 67.5644 68.8252 68.9884 69.9528 70.0547 70.4095 72.2007 72.5179 72.9377 74.5400 76.6786 682.9571 684.5254 685.4666 687.3105 689.7338 690.8685 691.4674 692.1811 694.5217 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.834320 0.455489 0.455779 0.506391 0.450588 0.460242 -0.869535 0.449586 -0.884959 0.494397 0.460013 0.487391 -0.881564 0.485210 -0.877266 0.483318 -0.862611 0.445269 -0.883804 0.466061 0.455145 -0.874330 0.465738 0.444509 -0.893704 0.455249 0.484709 0.457007 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8343 0.5445 0.5442 0.4936 0.5494 0.5398 8.8695 0.5504 8.8850 0.5056 0.5400 0.5126 8.8816 0.5148 8.8773 0.5167 8.8626 0.5547 8.8838 0.5339 0.5449 8.8743 0.5343 0.5555 8.8937 0.5448 0.5153 0.5430 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.6885 0.5274 0.6184 0.2517 0.1116 0.1675 0.6372 0.1309 0.1214 0.6062 0.7722 0.1814 0.7835 0.6703 0.7178 0.6773 0.7844 0.1805 0.7740 0.6035 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009761372 -686.863722487402 -0.94401 -0.14418 -1.08819 -0.77920 0.43350 -0.34570 -1.67210 0.56508 -1.10702 1.59033 4.04229 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.6314,-.6154,-.1489;-5.4609,-.4891,-.6141;-4.8509,-.717,.7794;.6964,1.595,1.6271;-2.4783,-2.4199,-1.4415;3.0921,-.583,1.2236;2.2518,-1.0347,-.384;2.6762,-1.6568,-.9796;-.0425,1.3697,.8927;-.2662,.3514,.9196;2.0127,-.2527,-.9134;.3406,1.5226,-.0146;-2.3292,-1.5138,-1.1581;-3.1927,-1.1855,-.8144;1.7493,1.8198,2.5017;2.4205,1.0845,2.4278;3.3309,-.1975,2.0841;4.2856,-.1114,2.1021;-.4148,-1.0954,.7944;-1.1015,-1.3427,.1428;.4316,-1.4305,.4609;-.8618,.0788,-2.8979;-1.454,-.4748,-2.3553;-1.4063,.5209,-3.5519;1.0177,1.2331,-1.5183;1.4342,1.9598,-1.9894;.3068,.8554,-2.1095;1.5204,1.9256,3.4289; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 590.9151010237 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 2.354e-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 0.025 sec Total time needed 0.035 sec 1 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 5 143.9946 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