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:-2.6433,-.4689,-.8511;-2.9504,.4374,-.9762;-1.9647,-.6089,-1.532;-.3976,.3489,1.4429;1.5966,-2.2237,.061;3.3753,-2.8069,1.8023;-2.7832,2.5396,-1.3551;-3.1964,3.1325,-.7214;.1979,1.1619,1.345;1.1562,.9252,1.5746;-3.0912,2.8293,-2.2186;.1247,1.5185,.335;.7306,-2.2228,-.3654;.0785,-2.1256,.3406;-1.3029,-.917,1.3175;-1.9158,-.7709,.5351;3.3063,-2.1007,1.1523;4.0798,-2.187,.5873;2.615,.5364,1.8451;3.0975,.9099,2.5858;2.9321,-.37,1.6971;-.1346,-.5269,-2.1852;.0998,-.772,-3.0837;.2891,-1.1887,-1.5797;-.0167,1.8832,-.9861;-.8902,2.2741,-1.1569;.0408,1.0777,-1.5507;-1.8439,-1.1962,2.0611; 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 606.7905601728 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 2.343e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.187 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:-2.6433,-.4689,-.8511;-2.9504,.4374,-.9762;-1.9647,-.6089,-1.532;-.3976,.3489,1.4429;1.5966,-2.2237,.061;3.3753,-2.8069,1.8023;-2.7832,2.5396,-1.3551;-3.1964,3.1325,-.7214;.1979,1.1619,1.345;1.1562,.9252,1.5746;-3.0912,2.8293,-2.2186;.1247,1.5185,.335;.7306,-2.2228,-.3654;.0785,-2.1256,.3406;-1.3029,-.917,1.3175;-1.9158,-.7709,.5351;3.3063,-2.1007,1.1523;4.0798,-2.187,.5873;2.615,.5364,1.8451;3.0975,.9099,2.5858;2.9321,-.37,1.6971;-.1346,-.5269,-2.1852;.0998,-.772,-3.0837;.2891,-1.1887,-1.5797;-.0167,1.8832,-.9861;-.8902,2.2741,-1.1569;.0408,1.0777,-1.5507;-1.8439,-1.1962,2.0611; -686.92887660 606.79056017 -1293.71943677 -2143.27266614 849.55322936 -1369.64182187 682.71294527 2.00617526 45.000083587379 45.000083587379 90.000167174758 -45.138129283587 -4.022633833057 -49.160763116645 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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64.7546 65.6699 66.3657 66.7649 68.1358 68.4998 69.2985 69.5169 69.8714 70.2076 70.7044 72.4409 72.5587 74.6169 76.8454 682.4738 683.7270 685.1382 687.0005 688.7373 690.3771 691.8113 692.0550 694.6655 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 -0.868182 0.444634 0.453136 0.491438 0.444790 0.461468 -0.831993 0.457267 -0.896703 0.505483 0.457837 0.503663 -0.874834 0.446236 -0.895390 0.479250 -0.828563 0.463158 -0.870329 0.456184 0.467778 -0.891629 0.450392 0.475556 -0.890230 0.462516 0.472213 0.454857 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 8.8682 0.5554 0.5469 0.5086 0.5552 0.5385 8.8320 0.5427 8.8967 0.4945 0.5422 0.4963 8.8748 0.5538 8.8954 0.5208 8.8286 0.5368 8.8703 0.5438 0.5322 8.8916 0.5496 0.5244 8.8902 0.5375 0.5278 0.5451 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5683 0.4781 0.1999 0.2854 0.7327 0.1694 0.5917 0.7737 0.7675 0.1094 0.7735 0.6844 0.7781 0.6247 0.1457 0.6979 0.6512 0 1 0 2 0 15 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010295307 -686.864052665873 0.56706 0.26655 0.83362 -0.45770 0.47371 0.01601 0.31300 0.39229 0.70529 1.09206 2.77581 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:-2.644,-.468,-.85;-2.9492,.4387,-.9753;-1.9667,-.6092,-1.5317;-.3981,.3476,1.4416;1.5976,-2.2183,.059;3.3788,-2.8083,1.7991;-2.7826,2.5387,-1.3561;-3.1934,3.133,-.7218;.1975,1.1606,1.3441;1.1553,.9236,1.5749;-3.0885,2.8313,-2.2191;.1255,1.5163,.3335;.73,-2.2229,-.3634;.0798,-2.1239,.3439;-1.3047,-.9177,1.3178;-1.9169,-.7701,.5354;3.3096,-2.0997,1.1527;4.0834,-2.184,.5875;2.6144,.5352,1.8473;3.095,.9069,2.5895;2.9345,-.3699,1.6967;-.1336,-.528,-2.1867;.1003,-.7727,-3.0852;.2852,-1.1935,-1.5819;-.019,1.883,-.9859;-.8932,2.2733,-1.1565;.0398,1.0783,-1.5511;-1.8469,-1.1921,2.0624; 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 606.7632763585 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 2.340e-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 0.030 sec Total time needed 0.051 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:-2.644,-.468,-.85;-2.9492,.4387,-.9753;-1.9667,-.6092,-1.5317;-.3981,.3476,1.4416;1.5976,-2.2183,.059;3.3788,-2.8083,1.7991;-2.7826,2.5387,-1.3561;-3.1934,3.133,-.7218;.1975,1.1606,1.3441;1.1553,.9236,1.5749;-3.0885,2.8313,-2.2191;.1255,1.5163,.3335;.73,-2.2229,-.3634;.0798,-2.1239,.3439;-1.3047,-.9177,1.3178;-1.9169,-.7701,.5354;3.3096,-2.0997,1.1527;4.0834,-2.184,.5875;2.6144,.5352,1.8473;3.095,.9069,2.5895;2.9345,-.3699,1.6967;-.1336,-.528,-2.1867;.1003,-.7727,-3.0852;.2852,-1.1935,-1.5819;-.019,1.883,-.9859;-.8932,2.2733,-1.1565;.0398,1.0783,-1.5511;-1.8469,-1.1921,2.0624; -686.92886491 606.76327636 -1293.69214127 -2143.21214164 849.52000037 -1369.64579242 682.71692750 2.00616938 45.000079781886 45.000079781886 90.000159563772 -45.138689619059 -4.022663228926 -49.161352847985 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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65.6712 66.3716 66.7847 68.1564 68.4931 69.3126 69.5320 69.8796 70.2105 70.6915 72.4404 72.5778 74.6155 76.8564 682.4788 683.7264 685.1394 687.0008 688.7412 690.3779 691.8189 692.0462 694.6723 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 -0.868024 0.444790 0.452997 0.491257 0.444676 0.461530 -0.831917 0.457357 -0.896736 0.505439 0.458009 0.503726 -0.874766 0.446406 -0.895299 0.479286 -0.828617 0.463004 -0.870476 0.456139 0.467824 -0.891769 0.450283 0.475501 -0.890346 0.462606 0.472234 0.454886 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 8.8680 0.5552 0.5470 0.5087 0.5553 0.5385 8.8319 0.5426 8.8967 0.4946 0.5420 0.4963 8.8748 0.5536 8.8953 0.5207 8.8286 0.5370 8.8705 0.5439 0.5322 8.8918 0.5497 0.5245 8.8903 0.5374 0.5278 0.5451 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 -0.8680 0.4448 0.4530 0.4913 0.4447 0.4615 -0.8319 0.4574 -0.8967 0.5054 0.4580 0.5037 -0.8748 0.4464 -0.8953 0.4793 -0.8286 0.4630 -0.8705 0.4561 0.4678 -0.8918 0.4503 0.4755 -0.8903 0.4626 0.4722 0.4549 1.6880 0.8097 0.8093 0.7884 0.8139 0.7696 1.7281 0.7734 1.6812 0.7719 0.7728 0.7644 1.6675 0.8083 1.6855 0.7943 1.7424 0.7681 1.6823 0.7762 0.7978 1.6856 0.7816 0.7971 1.6865 0.8031 0.8011 0.7779 1.6880 0.8097 0.8093 0.7884 0.8139 0.7696 1.7281 0.7734 1.6812 0.7719 0.7728 0.7644 1.6675 0.8083 1.6855 0.7943 1.7424 0.7681 1.6823 0.7762 0.7978 1.6856 0.7816 0.7971 1.6865 0.8031 0.8011 0.7779 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7413 0.7078 0.1994 0.1009 0.5739 0.2073 0.7313 0.7689 0.7731 0.7726 0.1024 0.5685 0.4779 0.1997 0.2854 0.7326 0.1691 0.5917 0.7737 0.7677 0.1095 0.7735 0.6843 0.7782 0.6250 0.1454 0.6973 0.6515 0 1 0 2 0 15 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010295550 -686.864058802691 0.57139 0.26111 0.83251 -0.44846 0.47467 0.02622 0.30593 0.39179 0.69772 1.08654 2.76176 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:-2.6461,-.4661,-.848;-2.9491,.441,-.9739;-1.9722,-.6102,-1.5319;-.3985,.3457,1.4407;1.5977,-2.2147,.0576;3.3844,-2.809,1.7923;-2.7787,2.5404,-1.3574;-3.1893,3.1346,-.7227;.1968,1.159,1.3429;1.1547,.9223,1.573;-3.0847,2.8339,-2.2201;.1221,1.5157,.3323;.7286,-2.2226,-.3608;.0801,-2.1236,.3479;-1.3074,-.9175,1.3191;-1.9184,-.7715,.5356;3.317,-2.0966,1.1504;4.0921,-2.1787,.5867;2.6137,.5328,1.8501;3.0899,.902,2.5959;2.935,-.372,1.6996;-.1358,-.5315,-2.1892;.1014,-.7762,-3.0866;.286,-1.1924,-1.5818;-.0216,1.8814,-.9862;-.8962,2.2711,-1.1579;.039,1.0772,-1.5515;-1.851,-1.1863,2.0648; 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 606.6939966691 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 2.338e-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 0.035 sec Total time needed 0.059 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:-2.6461,-.4661,-.848;-2.9491,.441,-.9739;-1.9722,-.6102,-1.5319;-.3985,.3457,1.4407;1.5977,-2.2147,.0576;3.3844,-2.809,1.7923;-2.7787,2.5404,-1.3574;-3.1893,3.1346,-.7227;.1968,1.159,1.3429;1.1547,.9223,1.573;-3.0847,2.8339,-2.2201;.1221,1.5157,.3323;.7286,-2.2226,-.3608;.0801,-2.1236,.3479;-1.3074,-.9175,1.3191;-1.9184,-.7715,.5356;3.317,-2.0966,1.1504;4.0921,-2.1787,.5867;2.6137,.5328,1.8501;3.0899,.902,2.5959;2.935,-.372,1.6996;-.1358,-.5315,-2.1892;.1014,-.7762,-3.0866;.286,-1.1924,-1.5818;-.0216,1.8814,-.9862;-.8962,2.2711,-1.1579;.039,1.0772,-1.5515;-1.851,-1.1863,2.0648; -686.92883679 606.69399667 -1293.62283346 -2143.07325309 849.45041963 -1369.64900688 682.72017009 2.00616456 45.000079713633 45.000079713633 90.000159427265 -45.139060914795 -4.022657114534 -49.161718029329 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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64.8007 65.6761 66.3758 66.7855 68.1629 68.4822 69.3153 69.5469 69.8928 70.2069 70.6869 72.4114 72.5964 74.6266 76.8730 682.4815 683.7237 685.1327 686.9928 688.7431 690.3720 691.8246 692.0296 694.6786 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 -0.867939 0.444808 0.453185 0.491144 0.444389 0.461413 -0.831894 0.457520 -0.896985 0.505393 0.458231 0.503815 -0.874390 0.446573 -0.895291 0.479468 -0.828662 0.462968 -0.870556 0.455981 0.467853 -0.891645 0.450194 0.475137 -0.890598 0.462987 0.472022 0.454879 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 8.8679 0.5552 0.5468 0.5089 0.5556 0.5386 8.8319 0.5425 8.8970 0.4946 0.5418 0.4962 8.8744 0.5534 8.8953 0.5205 8.8287 0.5370 8.8706 0.5440 0.5321 8.8916 0.5498 0.5249 8.8906 0.5370 0.5280 0.5451 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 -0.8679 0.4448 0.4532 0.4911 0.4444 0.4614 -0.8319 0.4575 -0.8970 0.5054 0.4582 0.5038 -0.8744 0.4466 -0.8953 0.4795 -0.8287 0.4630 -0.8706 0.4560 0.4679 -0.8916 0.4502 0.4751 -0.8906 0.4630 0.4720 0.4549 1.6881 0.8097 0.8090 0.7885 0.8140 0.7697 1.7286 0.7732 1.6808 0.7720 0.7726 0.7643 1.6678 0.8081 1.6856 0.7940 1.7421 0.7681 1.6822 0.7763 0.7978 1.6854 0.7817 0.7975 1.6862 0.8029 0.8014 0.7779 1.6881 0.8097 0.8090 0.7885 0.8140 0.7697 1.7286 0.7732 1.6808 0.7720 0.7726 0.7643 1.6678 0.8081 1.6856 0.7940 1.7421 0.7681 1.6822 0.7763 0.7978 1.6854 0.7817 0.7975 1.6862 0.8029 0.8014 0.7779 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7413 0.7082 0.1991 0.1002 0.5737 0.2075 0.7319 0.7690 0.7730 0.7724 0.1033 0.5687 0.4774 0.1996 0.2857 0.7326 0.1688 0.5917 0.7737 0.7678 0.1097 0.7737 0.6841 0.7783 0.6257 0.1453 0.6963 0.6519 0 1 0 2 0 15 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010294348 -686.864070277104 0.57425 0.25376 0.82802 -0.44331 0.47639 0.03308 0.30346 0.38767 0.69113 1.07906 2.74274 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:-2.6486,-.4659,-.8472;-2.9506,.4416,-.9747;-1.9762,-.6126,-1.5321;-.4013,.3466,1.4406;1.5981,-2.2137,.0591;3.3912,-2.8088,1.7864;-2.7746,2.5435,-1.3582;-3.1853,3.1379,-.7239;.1965,1.158,1.3416;1.1534,.9192,1.5729;-3.0805,2.8363,-2.2213;.1221,1.5143,.3303;.7286,-2.2206,-.3584;.0801,-2.1247,.3508;-1.3092,-.9165,1.3204;-1.9208,-.7691,.5373;3.324,-2.0937,1.1467;4.1008,-2.1718,.5848;2.6125,.5302,1.8536;3.0847,.8974,2.6036;2.9356,-.3738,1.7019;-.1367,-.5332,-2.1911;.1007,-.7791,-3.0882;.2823,-1.1948,-1.583;-.0234,1.8797,-.987;-.8983,2.2692,-1.1578;.0373,1.0764,-1.5532;-1.8528,-1.1835,2.0667; 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 606.6075192179 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 2.337e-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 0.023 sec Total time needed 0.030 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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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 606.4678937123 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 2.335e-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 0.039 sec Total time needed 0.046 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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0.1047 0.5692 0.4764 0.1992 0.2862 0.7333 0.1679 0.5924 0.7737 0.7677 0.1100 0.7739 0.6839 0.7784 0.6264 0.1452 0.6948 0.6520 0 1 0 2 0 15 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010286842 -686.864090218478 0.58442 0.24703 0.83145 -0.44360 0.47706 0.03346 0.30124 0.38121 0.68245 1.07618 2.73544 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:-2.6562,-.4671,-.8472;-2.9576,.4405,-.9753;-1.9837,-.6154,-1.5315;-.4034,.346,1.4404;1.6019,-2.2139,.0598;3.4157,-2.8059,1.7769;-2.7681,2.5495,-1.3606;-3.1746,3.1483,-.7279;.1953,1.1566,1.3391;1.151,.9183,1.5741;-3.0687,2.8439,-2.2251;.1224,1.5108,.326;.7313,-2.2188,-.3561;.0847,-2.123,.3546;-1.3156,-.9129,1.3236;-1.9273,-.7665,.5408;3.3347,-2.0899,1.1395;4.1096,-2.154,.5732;2.6075,.5248,1.866;3.0737,.8861,2.6227;2.9349,-.3761,1.7058;-.1436,-.5382,-2.1919;.0943,-.7865,-3.0885;.2784,-1.1966,-1.5829;-.0237,1.8739,-.9901;-.8987,2.2647,-1.1591;.0341,1.0697,-1.5558;-1.8588,-1.1801,2.07; 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 606.3607668896 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 2.334e-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 0.028 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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64.8099 65.7357 66.3802 66.7841 68.1490 68.4781 69.3073 69.5680 69.9159 70.1937 70.7041 72.4061 72.5537 74.6518 76.8991 682.4803 683.7324 685.1065 686.9923 688.7293 690.3666 691.8264 692.0031 694.7004 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 -0.867017 0.444471 0.453150 0.491171 0.444590 0.461331 -0.831894 0.457705 -0.897739 0.505377 0.458308 0.504055 -0.874170 0.446426 -0.895015 0.479206 -0.828636 0.462939 -0.870767 0.455714 0.467706 -0.891425 0.450160 0.475264 -0.891234 0.463366 0.472067 0.454889 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 8.8670 0.5555 0.5468 0.5088 0.5554 0.5387 8.8319 0.5423 8.8977 0.4946 0.5417 0.4959 8.8742 0.5536 8.8950 0.5208 8.8286 0.5371 8.8708 0.5443 0.5323 8.8914 0.5498 0.5247 8.8912 0.5366 0.5279 0.5451 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5693 0.4759 0.1990 0.2866 0.7336 0.1678 0.5929 0.7737 0.7678 0.1101 0.7739 0.6839 0.7783 0.6265 0.1455 0.6945 0.6517 0 1 0 2 0 15 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010282928 -686.864097543559 0.58681 0.24740 0.83421 -0.43986 0.47429 0.03444 0.29957 0.37920 0.67877 1.07602 2.73503 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:-2.6628,-.4679,-.8462;-2.9645,.4391,-.9746;-1.9906,-.6165,-1.5308;-.4101,.3501,1.4408;1.6059,-2.2139,.0614;3.4391,-2.8019,1.7655;-2.7609,2.5561,-1.3644;-3.1639,3.1581,-.7323;.1933,1.1569,1.3373;1.1468,.9148,1.5768;-3.0578,2.8525,-2.2292;.1237,1.5081,.3223;.7348,-2.2167,-.3535;.0894,-2.1236,.3585;-1.32,-.9104,1.3261;-1.9309,-.7707,.5423;3.3448,-2.0844,1.132;4.1146,-2.1384,.5577;2.6023,.521,1.8784;3.0632,.8774,2.64;2.932,-.3781,1.7131;-.151,-.5433,-2.1906;.0845,-.7927,-3.0873;.2744,-1.2003,-1.5825;-.0212,1.8679,-.9934;-.8953,2.2614,-1.1617;.0326,1.0619,-1.5574;-1.863,-1.1781,2.0725; 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 606.1807439570 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 2.332e-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 0.194 sec Total time needed 0.361 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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0.1055 0.5697 0.4751 0.1986 0.2872 0.7344 0.1674 0.5937 0.7738 0.7678 0.1099 0.7739 0.6841 0.7783 0.6266 0.1459 0.6940 0.6512 0 1 0 2 0 15 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010275345 -686.864105530628 0.59223 0.24862 0.84085 -0.44318 0.47208 0.02890 0.29143 0.37624 0.66768 1.07408 2.73010 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:-2.6665,-.4682,-.8452;-2.9677,.4386,-.9754;-1.9942,-.6185,-1.5293;-.4103,.3481,1.4403;1.6071,-2.2128,.0622;3.4517,-2.8009,1.7566;-2.757,2.5586,-1.3668;-3.1565,3.1635,-.7353;.1916,1.1559,1.3366;1.1449,.9157,1.5784;-3.0508,2.8577,-2.2319;.1228,1.5059,.3208;.7356,-2.2161,-.3514;.0908,-2.125,.3613;-1.3225,-.9113,1.3268;-1.9342,-.7683,.5446;3.3496,-2.0812,1.1267;4.1181,-2.1267,.5496;2.5988,.519,1.8862;3.0564,.8715,2.6518;2.9325,-.3776,1.715;-.1551,-.547,-2.1901;.0798,-.7971,-3.0868;.2724,-1.2019,-1.5811;-.0203,1.8644,-.9948;-.8932,2.2603,-1.164;.0314,1.0578,-1.5582;-1.8656,-1.1764,2.0742; 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 606.1016444627 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 2.331e-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 0.029 sec Total time needed 0.071 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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64.8154 65.7668 66.3761 66.7874 68.1532 68.4890 69.3169 69.5787 69.9146 70.1929 70.7223 72.3965 72.5369 74.6544 76.9162 682.4791 683.7474 685.0897 686.9884 688.7053 690.3537 691.8244 691.9942 694.7104 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 -0.866543 0.444197 0.453216 0.491135 0.444877 0.461371 -0.831822 0.457495 -0.898086 0.505441 0.458086 0.504194 -0.874138 0.446450 -0.894797 0.479096 -0.828612 0.462797 -0.870911 0.455640 0.467572 -0.891211 0.450264 0.475564 -0.891618 0.463422 0.472121 0.454800 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 8.8665 0.5558 0.5468 0.5089 0.5551 0.5386 8.8318 0.5425 8.8981 0.4946 0.5419 0.4958 8.8741 0.5535 8.8948 0.5209 8.8286 0.5372 8.8709 0.5444 0.5324 8.8912 0.5497 0.5244 8.8916 0.5366 0.5279 0.5452 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1059 0.5699 0.4747 0.1983 0.2875 0.7345 0.1673 0.5941 0.7738 0.7679 0.1099 0.7739 0.6842 0.7782 0.6266 0.1462 0.6937 0.6510 0 1 0 2 0 15 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010272291 -686.864113515215 0.60552 0.24706 0.85258 -0.43036 0.46944 0.03908 0.28533 0.37505 0.66038 1.07913 2.74293 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:-2.6675,-.468,-.844;-2.9678,.4392,-.9751;-1.9945,-.6189,-1.5274;-.409,.3458,1.4398;1.6068,-2.211,.0625;3.4569,-2.8001,1.7489;-2.7534,2.5611,-1.3694;-3.1531,3.1653,-.7376;.1905,1.1552,1.3369;1.1438,.9172,1.5804;-3.0484,2.8601,-2.2342;.1232,1.5041,.3206;.7347,-2.2172,-.3501;.0899,-2.1254,.3626;-1.3235,-.913,1.3276;-1.9354,-.7692,.5454;3.3505,-2.0784,1.1221;4.1179,-2.1189,.5435;2.5969,.5195,1.8903;3.0521,.869,2.659;2.9321,-.376,1.7166;-.1562,-.5495,-2.1891;.0774,-.8002,-3.0861;.2703,-1.2047,-1.5795;-.0188,1.8625,-.9952;-.8907,2.2601,-1.1651;.0313,1.0555,-1.558;-1.8667,-1.1761,2.0754; 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 606.0936525837 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 2.331e-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 0.128 sec Total time needed 0.152 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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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 606.0936525837 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 2.331e-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 0.067 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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