Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2269,-.4251,.779;.1585,.5834,-.2132;.1386,.1302,2.0394;-.7597,-1.3529,.5497;1.5773,-1.0867,.6628;-1.3108,1.3323,-.2503;2.1323,-1.2442,-.2799;4.648,.5951,-2.9898;-1.5788,1.3336,2.8261;-3.0391,-1.3017,-.3686;2.834,-1.4803,-1.3404;2.513,-2.1825,-1.9131;-2.2514,1.5629,-.0429;-2.3078,1.7294,.9788;3.139,-.7158,-1.8987;-2.825,.745,-.305;-2.3079,1.8364,2.4426;-2.3054,2.7069,2.8513;3.7187,.5198,-2.7611;3.2335,1.0845,-3.3656;-3.4899,-.5169,-.6966;-4.4356,-.6522,-.5901;2.1443,-1.0335,1.4391; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.5681326018 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 1.881e-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 0.021 sec Total time needed 0.027 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2269,-.4251,.779;.1585,.5834,-.2132;.1386,.1302,2.0394;-.7597,-1.3529,.5497;1.5773,-1.0867,.6628;-1.3108,1.3323,-.2503;2.1323,-1.2442,-.2799;4.648,.5951,-2.9898;-1.5788,1.3336,2.8261;-3.0391,-1.3017,-.3686;2.834,-1.4803,-1.3404;2.513,-2.1825,-1.9131;-2.2514,1.5629,-.0429;-2.3078,1.7294,.9788;3.139,-.7158,-1.8987;-2.825,.745,-.305;-2.3079,1.8364,2.4426;-2.3054,2.7069,2.8513;3.7187,.5198,-2.7611;3.2335,1.0845,-3.3656;-3.4899,-.5169,-.6966;-4.4356,-.6522,-.5901;2.1443,-1.0335,1.4391; -782.04704515 660.56813260 -1442.61517776 -2386.85107578 944.23589803 -1559.38290119 777.33585604 2.00606069 45.999949388975 45.999949388975 91.999898777950 -49.271578003794 -4.186771502824 -53.458349506618 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6141 -685.2524 -685.0217 -535.9148 -535.2173 -535.0118 -534.9696 -534.8213 -534.4893 -196.0151 -39.3935 -38.1653 -37.9047 -36.3894 -35.5426 -35.0035 -34.8264 -34.7408 -34.3289 -21.9085 -21.8013 -21.7813 -21.2894 -20.8978 -20.8000 -20.7817 -20.3687 -19.7539 -18.9659 -18.7667 -17.8497 -17.4022 -16.7157 -16.5977 -16.4523 -16.3668 -16.1119 -15.8529 -15.6626 -15.4735 -15.0755 -14.8686 -14.7812 -14.7213 -14.6503 -14.2623 -0.8212 -0.5576 -0.1813 0.1558 0.8079 1.7331 1.9180 2.0359 2.0880 3.9767 4.3357 4.3550 4.6790 5.2833 5.8524 5.9401 7.1511 7.9275 9.2049 10.1456 11.3705 16.6089 17.8678 18.1438 18.7942 19.0808 19.4870 19.7134 20.4539 20.7449 20.9803 21.9131 22.0014 22.1042 22.7499 22.8640 22.9775 23.0640 23.3343 24.4496 25.1526 25.9195 26.5037 26.7329 27.2658 27.5202 27.9731 28.0252 28.5586 28.7359 28.8433 29.2569 29.5152 29.7647 30.2698 30.6414 30.6815 31.3790 31.4399 31.7132 32.2257 33.0693 33.5090 34.2893 34.5543 35.3038 36.1712 37.8137 38.4041 41.5193 41.9060 42.0304 42.3767 43.1570 43.7295 43.8270 43.9049 43.9312 43.9945 44.0903 44.2082 44.4999 44.5421 44.9759 45.2189 45.3775 45.5903 45.6257 45.8682 46.2334 46.8339 47.2578 48.2592 48.4768 48.7586 49.1169 49.4140 52.7647 56.3229 58.8216 61.2494 61.4621 61.5372 63.0927 65.0153 65.2739 66.3877 67.7766 68.3876 68.5410 68.6657 69.4859 72.3567 73.7589 74.6329 77.4515 78.3753 84.4235 85.3032 85.6765 267.1072 683.4753 683.6191 687.1571 689.0199 692.8767 693.3954 886.4163 887.2794 895.8467 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 B F F F O H H H H H O H O H H H O H O H O H H 0.756534 -0.404404 -0.375272 -0.358423 -0.762912 0.517284 0.550087 0.462550 0.480429 0.476077 -0.877160 0.468270 -0.857382 0.512739 0.501539 0.515728 -0.836015 0.470859 -0.834475 0.460086 -0.831874 0.471100 0.494634 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2435 9.4044 9.3753 9.3584 8.7629 0.4827 0.4499 0.5375 0.5196 0.5239 8.8772 0.5317 8.8574 0.4873 0.4985 0.4843 8.8360 0.5291 8.8345 0.5399 8.8319 0.5289 0.5054 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7565 -0.4044 -0.3753 -0.3584 -0.7629 0.5173 0.5501 0.4625 0.4804 0.4761 -0.8772 0.4683 -0.8574 0.5127 0.5015 0.5157 -0.8360 0.4709 -0.8345 0.4601 -0.8319 0.4711 0.4946 3.5747 1.0091 1.0362 1.0572 1.8785 0.7558 0.7048 0.7695 0.7674 0.7658 1.6953 0.7663 1.7548 0.7608 0.7730 0.7575 1.7405 0.7633 1.7146 0.7717 1.7405 0.7631 0.7424 3.5747 1.0091 1.0362 1.0572 1.8785 0.7558 0.7048 0.7695 0.7674 0.7658 1.6953 0.7663 1.7548 0.7608 0.7730 0.7575 1.7405 0.7633 1.7146 0.7717 1.7405 0.7631 0.7424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8266 0.9595 1.0037 0.7087 0.1361 0.4051 0.7282 0.6151 0.2875 0.7681 0.7266 0.7423 0.7617 0.6020 0.5287 0.5352 0.2291 0.1655 0.2200 0.7607 0.7701 0.7599 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007476810 -781.982912272604 0.51436 -0.11361 0.40075 3.22236 -2.64966 0.57269 -7.52560 6.35583 -1.16977 1.36270 3.46370 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2262,-.4252,.7776;.1563,.5834,-.2148;.1376,.1312,2.0378;-.7595,-1.3541,.5478;1.5778,-1.0852,.6628;-1.3113,1.3344,-.2492;2.1334,-1.2434,-.2797;4.6505,.5915,-2.9896;-1.5804,1.3303,2.8253;-3.0387,-1.3017,-.3696;2.8349,-1.4802,-1.3402;2.5131,-2.1821,-1.9129;-2.2523,1.5641,-.0437;-2.3096,1.7295,.9783;3.1394,-.7157,-1.899;-2.8255,.7459,-.3066;-2.3086,1.8351,2.4428;-2.3043,2.705,2.8533;3.7208,.519,-2.7613;3.2364,1.0846,-3.3667;-3.4917,-.516,-.6948;-4.4367,-.6521,-.5837;2.1452,-1.0307,1.4399; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.4835913633 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 1.883e-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 0.041 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2262,-.4252,.7776;.1563,.5834,-.2148;.1376,.1312,2.0378;-.7595,-1.3541,.5478;1.5778,-1.0852,.6628;-1.3113,1.3344,-.2492;2.1334,-1.2434,-.2797;4.6505,.5915,-2.9896;-1.5804,1.3303,2.8253;-3.0387,-1.3017,-.3696;2.8349,-1.4802,-1.3402;2.5131,-2.1821,-1.9129;-2.2523,1.5641,-.0437;-2.3096,1.7295,.9783;3.1394,-.7157,-1.899;-2.8255,.7459,-.3066;-2.3086,1.8351,2.4428;-2.3043,2.705,2.8533;3.7208,.519,-2.7613;3.2364,1.0846,-3.3667;-3.4917,-.516,-.6948;-4.4367,-.6521,-.5837;2.1452,-1.0307,1.4399; -782.04705057 660.48359136 -1442.53064194 -2386.68489160 944.15424967 -1559.37336324 777.32631267 2.00607305 45.999948849001 45.999948849001 91.999897698002 -49.270402472437 -4.186666011880 -53.457068484317 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6145 -685.2539 -685.0254 -535.9124 -535.2166 -535.0095 -534.9738 -534.8239 -534.4888 -196.0202 -39.3920 -38.1636 -37.9060 -36.3867 -35.5379 -34.9995 -34.8231 -34.7372 -34.3249 -21.9065 -21.7961 -21.7768 -21.2862 -20.8965 -20.7949 -20.7764 -20.3666 -19.7526 -18.9645 -18.7667 -17.8499 -17.4013 -16.7152 -16.5977 -16.4515 -16.3655 -16.1108 -15.8525 -15.6636 -15.4737 -15.0775 -14.8689 -14.7783 -14.7204 -14.6503 -14.2609 -0.8239 -0.5611 -0.1827 0.1484 0.8027 1.7346 1.9124 2.0365 2.0844 3.9736 4.3315 4.3529 4.6760 5.2839 5.8530 5.9354 7.1464 7.9230 9.1967 10.1390 11.3594 16.6102 17.8659 18.1415 18.7940 19.0800 19.4880 19.7118 20.4493 20.7447 20.9766 21.9097 21.9984 22.1044 22.7434 22.8592 22.9727 23.0607 23.3372 24.4458 25.1467 25.9198 26.5041 26.7310 27.2678 27.5223 27.9669 28.0261 28.5609 28.7350 28.8431 29.2572 29.5147 29.7614 30.2663 30.6434 30.6770 31.3755 31.4376 31.7150 32.2224 33.0640 33.5103 34.2882 34.5526 35.3042 36.1772 37.8199 38.4082 41.5223 41.8968 42.0187 42.3720 43.1561 43.7286 43.8283 43.9069 43.9337 43.9972 44.0900 44.2075 44.5009 44.5434 44.9780 45.2111 45.3781 45.5850 45.6239 45.8650 46.2287 46.8214 47.2540 48.2562 48.4766 48.7556 49.1148 49.4061 52.7541 56.3122 58.7936 61.2366 61.4554 61.5258 63.0844 65.0081 65.2550 66.3815 67.7818 68.3749 68.5227 68.6524 69.4694 72.3463 73.7631 74.6256 77.4422 78.3600 84.4043 85.2873 85.6750 267.0876 683.4731 683.6182 687.1516 689.0184 692.8765 693.3940 886.4137 887.2643 895.8333 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 B F F F O H H H H H O H O H H H O H O H O H H 0.757310 -0.404535 -0.375607 -0.358561 -0.763032 0.517239 0.550027 0.462562 0.480375 0.476114 -0.877082 0.468271 -0.857351 0.512640 0.501488 0.515805 -0.836080 0.470839 -0.834445 0.460126 -0.831884 0.471119 0.494663 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2427 9.4045 9.3756 9.3586 8.7630 0.4828 0.4500 0.5374 0.5196 0.5239 8.8771 0.5317 8.8574 0.4874 0.4985 0.4842 8.8361 0.5292 8.8344 0.5399 8.8319 0.5289 0.5053 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7573 -0.4045 -0.3756 -0.3586 -0.7630 0.5172 0.5500 0.4626 0.4804 0.4761 -0.8771 0.4683 -0.8574 0.5126 0.5015 0.5158 -0.8361 0.4708 -0.8344 0.4601 -0.8319 0.4711 0.4947 3.5736 1.0089 1.0358 1.0571 1.8784 0.7559 0.7048 0.7695 0.7675 0.7658 1.6954 0.7663 1.7550 0.7608 0.7730 0.7574 1.7404 0.7633 1.7146 0.7717 1.7405 0.7630 0.7424 3.5736 1.0089 1.0358 1.0571 1.8784 0.7559 0.7048 0.7695 0.7675 0.7658 1.6954 0.7663 1.7550 0.7608 0.7730 0.7574 1.7404 0.7633 1.7146 0.7717 1.7405 0.7630 0.7424 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8264 0.9589 1.0035 0.7087 0.1362 0.4051 0.7281 0.6150 0.2877 0.7681 0.7266 0.7422 0.7617 0.6019 0.5289 0.5350 0.2290 0.1656 0.2200 0.7607 0.7701 0.7599 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007476439 -781.982919779260 0.52428 -0.11815 0.40613 3.22041 -2.65176 0.56864 -7.51021 6.34403 -1.16618 1.35951 3.45560 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2255,-.4249,.7755;.1534,.5837,-.2171;.1351,.1321,2.0358;-.7579,-1.3564,.5449;1.5787,-1.0819,.6622;-1.3132,1.3357,-.2501;2.1347,-1.2418,-.2801;4.6548,.5852,-2.9895;-1.5834,1.3249,2.8235;-3.0384,-1.3001,-.3718;2.8362,-1.4798,-1.3399;2.5132,-2.1813,-1.9125;-2.2542,1.5656,-.0447;-2.3097,1.7318,.9772;3.1407,-.7155,-1.8993;-2.8277,.7464,-.3046;-2.3107,1.8324,2.4429;-2.3039,2.7009,2.8565;3.7247,.5177,-2.7613;3.2426,1.0838,-3.3683;-3.4948,-.5142,-.6923;-4.4387,-.6517,-.5728;2.146,-1.025,1.4395; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.4043263398 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 1.883e-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 0.017 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2255,-.4249,.7755;.1534,.5837,-.2171;.1351,.1321,2.0358;-.7579,-1.3564,.5449;1.5787,-1.0819,.6622;-1.3132,1.3357,-.2501;2.1347,-1.2418,-.2801;4.6548,.5852,-2.9895;-1.5834,1.3249,2.8235;-3.0384,-1.3001,-.3718;2.8362,-1.4798,-1.3399;2.5132,-2.1813,-1.9125;-2.2542,1.5656,-.0447;-2.3097,1.7318,.9772;3.1407,-.7155,-1.8993;-2.8277,.7464,-.3046;-2.3107,1.8324,2.4429;-2.3039,2.7009,2.8565;3.7247,.5177,-2.7613;3.2426,1.0838,-3.3683;-3.4948,-.5142,-.6923;-4.4387,-.6517,-.5728;2.146,-1.025,1.4395; -782.04705067 660.40432634 -1442.45137701 -2386.52453099 944.07315398 -1559.37130516 777.32425449 2.00607571 45.999948582312 45.999948582312 91.999897164623 -49.270027386395 -4.186629620270 -53.456657006665 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.8510 -17.4026 -16.7168 -16.6004 -16.4512 -16.3666 -16.1131 -15.8540 -15.6658 -15.4764 -15.0801 -14.8714 -14.7779 -14.7228 -14.6518 -14.2632 -0.8263 -0.5635 -0.1830 0.1451 0.7997 1.7341 1.9078 2.0377 2.0824 3.9709 4.3298 4.3521 4.6751 5.2820 5.8507 5.9290 7.1430 7.9208 9.1884 10.1339 11.3495 16.6087 17.8555 18.1373 18.7927 19.0810 19.4876 19.7139 20.4447 20.7463 20.9728 21.9084 21.9973 22.1066 22.7383 22.8555 22.9702 23.0608 23.3423 24.4456 25.1439 25.9171 26.5020 26.7282 27.2642 27.5215 27.9589 28.0339 28.5553 28.7346 28.8412 29.2577 29.5128 29.7599 30.2570 30.6427 30.6740 31.3726 31.4353 31.7181 32.2167 33.0569 33.5069 34.2854 34.5505 35.3022 36.1868 37.8286 38.4119 41.5220 41.8912 42.0080 42.3682 43.1566 43.7253 43.8222 43.9061 43.9309 43.9952 44.0875 44.2054 44.4971 44.5394 44.9735 45.2007 45.3773 45.5780 45.6233 45.8624 46.2206 46.8159 47.2513 48.2534 48.4768 48.7587 49.1124 49.3971 52.7424 56.3030 58.7766 61.2295 61.4555 61.5219 63.0793 65.0040 65.2437 66.3714 67.7841 68.3668 68.5156 68.6470 69.4623 72.3420 73.7542 74.6232 77.4346 78.3567 84.3884 85.2712 85.6741 267.0719 683.4713 683.6185 687.1552 689.0156 692.8796 693.3912 886.4092 887.2525 895.8214 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 B F F F O H H H H H O H O H H H O H O H O H H 0.757825 -0.404651 -0.375904 -0.358575 -0.763179 0.517189 0.550033 0.462584 0.480304 0.476114 -0.876992 0.468276 -0.857198 0.512396 0.501457 0.515746 -0.836134 0.470786 -0.834451 0.460224 -0.831716 0.471176 0.494690 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2422 9.4047 9.3759 9.3586 8.7632 0.4828 0.4500 0.5374 0.5197 0.5239 8.8770 0.5317 8.8572 0.4876 0.4985 0.4843 8.8361 0.5292 8.8345 0.5398 8.8317 0.5288 0.5053 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7578 -0.4047 -0.3759 -0.3586 -0.7632 0.5172 0.5500 0.4626 0.4803 0.4761 -0.8770 0.4683 -0.8572 0.5124 0.5015 0.5157 -0.8361 0.4708 -0.8345 0.4602 -0.8317 0.4712 0.4947 3.5729 1.0088 1.0354 1.0571 1.8783 0.7559 0.7048 0.7694 0.7676 0.7658 1.6955 0.7663 1.7551 0.7611 0.7730 0.7573 1.7404 0.7634 1.7146 0.7717 1.7407 0.7630 0.7424 3.5729 1.0088 1.0354 1.0571 1.8783 0.7559 0.7048 0.7694 0.7676 0.7658 1.6955 0.7663 1.7551 0.7611 0.7730 0.7573 1.7404 0.7634 1.7146 0.7717 1.7407 0.7630 0.7424 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8262 0.9582 1.0035 0.7087 0.1362 0.4048 0.7281 0.6151 0.2879 0.7680 0.7265 0.7422 0.7617 0.6018 0.5293 0.5348 0.2289 0.1658 0.2203 0.7608 0.7700 0.7599 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007476710 -781.982923606024 0.53805 -0.12303 0.41502 3.21758 -2.65444 0.56314 -7.48815 6.32704 -1.16112 1.35557 3.44558 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.224,-.4244,.7714;.1477,.5845,-.221;.1293,.1325,2.0318;-.7539,-1.3612,.539;1.5806,-1.0744,.6604;-1.3171,1.3388,-.2499;2.1373,-1.2375,-.2816;4.6647,.5733,-2.9891;-1.587,1.315,2.82;-3.0386,-1.2957,-.372;2.8387,-1.4788,-1.3397;2.5131,-2.1798,-1.9116;-2.2584,1.5691,-.0459;-2.3159,1.7309,.9763;3.1444,-.7156,-1.9002;-2.8326,.7505,-.3084;-2.314,1.8263,2.4438;-2.3031,2.6926,2.8618;3.7338,.514,-2.7617;3.2564,1.0813,-3.371;-3.5012,-.5108,-.6858;-4.443,-.6502,-.5504;2.1474,-1.0126,1.4375; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.2919835889 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 1.882e-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 0.046 sec Total time needed 0.114 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.224,-.4244,.7714;.1477,.5845,-.221;.1293,.1325,2.0318;-.7539,-1.3612,.539;1.5806,-1.0744,.6604;-1.3171,1.3388,-.2499;2.1373,-1.2375,-.2816;4.6647,.5733,-2.9891;-1.587,1.315,2.82;-3.0386,-1.2957,-.372;2.8387,-1.4788,-1.3397;2.5131,-2.1798,-1.9116;-2.2584,1.5691,-.0459;-2.3159,1.7309,.9763;3.1444,-.7156,-1.9002;-2.8326,.7505,-.3084;-2.314,1.8263,2.4438;-2.3031,2.6926,2.8618;3.7338,.514,-2.7617;3.2564,1.0813,-3.371;-3.5012,-.5108,-.6858;-4.443,-.6502,-.5504;2.1474,-1.0126,1.4375; -782.04706301 660.29198359 -1442.33904660 -2386.29213507 943.95308847 -1559.36927339 777.32221039 2.00607837 45.999948165941 45.999948165941 91.999896331883 -49.269792497485 -4.186627799390 -53.456420296875 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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68.6440 69.4643 72.3455 73.7513 74.6301 77.4302 78.3676 84.3750 85.2555 85.6731 267.0571 683.4728 683.6267 687.1496 689.0164 692.8734 693.3921 886.4053 887.2411 895.8064 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 B F F F O H H H H H O H O H H H O H O H O H H 0.758225 -0.404717 -0.376295 -0.358445 -0.763178 0.517169 0.550061 0.462632 0.480184 0.476211 -0.876871 0.468322 -0.857111 0.512147 0.501436 0.515816 -0.836376 0.470659 -0.834456 0.460389 -0.831717 0.471284 0.494630 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2418 9.4047 9.3763 9.3584 8.7632 0.4828 0.4499 0.5374 0.5198 0.5238 8.8769 0.5317 8.8571 0.4879 0.4986 0.4842 8.8364 0.5293 8.8345 0.5396 8.8317 0.5287 0.5054 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7582 -0.4047 -0.3763 -0.3584 -0.7632 0.5172 0.5501 0.4626 0.4802 0.4762 -0.8769 0.4683 -0.8571 0.5121 0.5014 0.5158 -0.8364 0.4707 -0.8345 0.4604 -0.8317 0.4713 0.4946 3.5723 1.0087 1.0350 1.0573 1.8782 0.7560 0.7047 0.7694 0.7679 0.7657 1.6957 0.7662 1.7554 0.7615 0.7730 0.7572 1.7400 0.7635 1.7148 0.7715 1.7408 0.7629 0.7424 3.5723 1.0087 1.0350 1.0573 1.8782 0.7560 0.7047 0.7694 0.7679 0.7657 1.6957 0.7662 1.7554 0.7615 0.7730 0.7572 1.7400 0.7635 1.7148 0.7715 1.7408 0.7629 0.7424 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8260 0.9571 1.0037 0.7092 0.1364 0.4043 0.7281 0.6149 0.2883 0.7680 0.7262 0.7421 0.7616 0.6015 0.5299 0.5346 0.2286 0.1661 0.2204 0.7609 0.7698 0.7598 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007477596 -781.982928960341 0.56250 -0.13305 0.42945 3.21747 -2.66060 0.55687 -7.44829 6.29181 -1.15648 1.35350 3.44034 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2206,-.4235,.7614;.134,.5857,-.2302;.1157,.1323,2.0218;-.7446,-1.3727,.5262;1.5853,-1.0559,.6549;-1.3277,1.3441,-.2532;2.143,-1.227,-.2864;4.6895,.5469,-2.9886;-1.5964,1.2936,2.813;-3.0403,-1.2862,-.3736;2.8437,-1.4771,-1.3403;2.5125,-2.1771,-1.9102;-2.2684,1.5763,-.0472;-2.324,1.7341,.9749;3.1546,-.7171,-1.903;-2.8447,.7572,-.307;-2.3231,1.8124,2.4463;-2.3054,2.6737,2.8743;3.7574,.505,-2.7616;3.2899,1.074,-3.377;-3.5169,-.5032,-.6716;-4.4533,-.6461,-.501;2.1511,-.9819,1.4313; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.0172278525 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 1.878e-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 0.012 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2206,-.4235,.7614;.134,.5857,-.2302;.1157,.1323,2.0218;-.7446,-1.3727,.5262;1.5853,-1.0559,.6549;-1.3277,1.3441,-.2532;2.143,-1.227,-.2864;4.6895,.5469,-2.9886;-1.5964,1.2936,2.813;-3.0403,-1.2862,-.3736;2.8437,-1.4771,-1.3403;2.5125,-2.1771,-1.9102;-2.2684,1.5763,-.0472;-2.324,1.7341,.9749;3.1546,-.7171,-1.903;-2.8447,.7572,-.307;-2.3231,1.8124,2.4463;-2.3054,2.6737,2.8743;3.7574,.505,-2.7616;3.2899,1.074,-3.377;-3.5169,-.5032,-.6716;-4.4533,-.6461,-.501;2.1511,-.9819,1.4313; -782.04707230 660.01722785 -1442.06430015 -2385.73016357 943.66586342 -1559.36767894 777.32060664 2.00608046 45.999948295854 45.999948295854 91.999896591707 -49.269466936027 -4.186645794363 -53.456112730389 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6196 -685.2709 -685.0342 -535.9150 -535.2147 -535.0053 -534.9884 -534.8449 -534.5101 -196.0336 -39.3949 -38.1682 -37.9159 -36.3898 -35.5449 -34.9976 -34.8224 -34.7516 -34.3407 -21.9180 -21.7841 -21.7741 -21.2887 -20.9163 -20.7970 -20.7549 -20.3860 -19.7592 -18.9720 -18.7731 -17.8556 -17.4100 -16.7256 -16.6126 -16.4481 -16.3775 -16.1236 -15.8621 -15.6711 -15.4892 -15.0887 -14.8807 -14.7718 -14.7246 -14.6558 -14.2801 -0.8387 -0.5738 -0.1786 0.1402 0.7917 1.7282 1.8867 2.0532 2.0723 3.9714 4.3421 4.3572 4.6710 5.2848 5.8468 5.9046 7.1376 7.9340 9.1669 10.1228 11.3322 16.6150 17.8094 18.0990 18.7861 19.0866 19.4670 19.7348 20.4145 20.7581 20.9440 21.8960 21.9933 22.1229 22.7191 22.8334 22.9584 23.0640 23.3668 24.4547 25.1441 25.9084 26.5004 26.7018 27.2454 27.5137 27.9276 28.0595 28.5384 28.7456 28.8271 29.2644 29.5091 29.7423 30.1958 30.6321 30.6627 31.3685 31.4350 31.7419 32.1896 33.0544 33.4772 34.2919 34.5656 35.2981 36.2538 37.9133 38.4422 41.5286 41.8797 42.0015 42.3601 43.1525 43.7131 43.8045 43.8959 43.9211 43.9969 44.0748 44.1969 44.4743 44.5135 44.9394 45.1696 45.3657 45.5417 45.6273 45.8535 46.1721 46.8300 47.2545 48.2382 48.5070 48.7503 49.1134 49.3617 52.6967 56.2996 58.7327 61.1927 61.4722 61.5071 63.0995 64.9902 65.2334 66.3353 67.7848 68.3291 68.4938 68.6333 69.4685 72.3556 73.7157 74.6425 77.4313 78.4055 84.3585 85.2466 85.6703 267.0449 683.4752 683.6383 687.1506 689.0192 692.8642 693.3952 886.4004 887.2354 895.7847 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 B F F F O H H H H H O H O H H H O H O H O H H 0.758389 -0.404756 -0.376846 -0.358080 -0.763250 0.517132 0.550196 0.462684 0.479970 0.476316 -0.876708 0.468487 -0.856803 0.511483 0.501433 0.515676 -0.836766 0.470393 -0.834273 0.460625 -0.831296 0.471477 0.494517 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2416 9.4048 9.3768 9.3581 8.7632 0.4829 0.4498 0.5373 0.5200 0.5237 8.8767 0.5315 8.8568 0.4885 0.4986 0.4843 8.8368 0.5296 8.8343 0.5394 8.8313 0.5285 0.5055 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7584 -0.4048 -0.3768 -0.3581 -0.7632 0.5171 0.5502 0.4627 0.4800 0.4763 -0.8767 0.4685 -0.8568 0.5115 0.5014 0.5157 -0.8368 0.4704 -0.8343 0.4606 -0.8313 0.4715 0.4945 3.5720 1.0087 1.0344 1.0578 1.8780 0.7560 0.7043 0.7693 0.7684 0.7657 1.6959 0.7661 1.7557 0.7624 0.7729 0.7570 1.7396 0.7637 1.7152 0.7714 1.7415 0.7627 0.7425 3.5720 1.0087 1.0344 1.0578 1.8780 0.7560 0.7043 0.7693 0.7684 0.7657 1.6959 0.7661 1.7557 0.7624 0.7729 0.7570 1.7396 0.7637 1.7152 0.7714 1.7415 0.7627 0.7425 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8260 0.9552 1.0044 0.7101 0.1365 0.4030 0.7282 0.6148 0.2893 0.7680 0.7256 0.7419 0.7615 0.6008 0.5312 0.5340 0.2284 0.1668 0.2210 0.7612 0.7696 0.7597 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007478606 -781.982925815499 0.62196 -0.15709 0.46487 3.22387 -2.67688 0.54700 -7.35428 6.21051 -1.14377 1.35038 3.43239 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2202,-.4233,.7598;.1324,.5857,-.2318;.1143,.1321,2.0202;-.7436,-1.3736,.5249;1.5857,-1.0535,.6532;-1.3294,1.3443,-.2536;2.1429,-1.2263,-.2881;4.6934,.5453,-2.9884;-1.5972,1.2935,2.8135;-3.0422,-1.2862,-.3716;2.8438,-1.4773,-1.3413;2.5124,-2.1773,-1.911;-2.2697,1.5765,-.0459;-2.3241,1.735,.976;3.1568,-.718,-1.9037;-2.8461,.7572,-.3042;-2.3246,1.8115,2.4473;-2.3081,2.6725,2.8757;3.7615,.5039,-2.761;3.2945,1.0722,-3.3773;-3.5182,-.5032,-.6695;-4.4539,-.6456,-.4994;2.1515,-.9779,1.4294; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.0068076988 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 1.877e-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 0.091 sec Total time needed 0.108 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2202,-.4233,.7598;.1324,.5857,-.2318;.1143,.1321,2.0202;-.7436,-1.3736,.5249;1.5857,-1.0535,.6532;-1.3294,1.3443,-.2536;2.1429,-1.2263,-.2881;4.6934,.5453,-2.9884;-1.5972,1.2935,2.8135;-3.0422,-1.2862,-.3716;2.8438,-1.4773,-1.3413;2.5124,-2.1773,-1.911;-2.2697,1.5765,-.0459;-2.3241,1.735,.976;3.1568,-.718,-1.9037;-2.8461,.7572,-.3042;-2.3246,1.8115,2.4473;-2.3081,2.6725,2.8757;3.7615,.5039,-2.761;3.2945,1.0722,-3.3773;-3.5182,-.5032,-.6695;-4.4539,-.6456,-.4994;2.1515,-.9779,1.4294; -782.04706776 660.00680770 -1442.05387545 -2385.70908977 943.65521432 -1559.37386613 777.32679838 2.00607244 45.999948521846 45.999948521846 91.999897043692 -49.270238609366 -4.186716915692 -53.456955525058 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.8559 -17.4095 -16.7250 -16.6132 -16.4472 -16.3778 -16.1242 -15.8609 -15.6689 -15.4887 -15.0861 -14.8799 -14.7737 -14.7268 -14.6546 -14.2814 -0.8357 -0.5727 -0.1749 0.1424 0.7928 1.7306 1.8921 2.0542 2.0731 3.9740 4.3451 4.3594 4.6738 5.2866 5.8468 5.9043 7.1413 7.9396 9.1702 10.1280 11.3390 16.6178 17.8057 18.0974 18.7851 19.0901 19.4647 19.7389 20.4160 20.7590 20.9429 21.9032 21.9998 22.1229 22.7222 22.8347 22.9606 23.0661 23.3655 24.4557 25.1453 25.9092 26.4998 26.7000 27.2422 27.5154 27.9314 28.0619 28.5389 28.7463 28.8240 29.2650 29.5084 29.7434 30.1938 30.6328 30.6651 31.3717 31.4387 31.7453 32.1905 33.0576 33.4746 34.2937 34.5703 35.2988 36.2505 37.9235 38.4454 41.5304 41.8855 42.0128 42.3632 43.1546 43.7125 43.8029 43.8940 43.9182 43.9932 44.0742 44.1957 44.4729 44.5112 44.9340 45.1718 45.3648 45.5454 45.6288 45.8548 46.1722 46.8393 47.2577 48.2386 48.5149 48.7534 49.1153 49.3620 52.7023 56.3100 58.7397 61.2126 61.4783 61.5108 63.1115 64.9934 65.2421 66.3375 67.7932 68.3431 68.5005 68.6497 69.4716 72.3590 73.7106 74.6480 77.4393 78.4205 84.3682 85.2556 85.6747 267.0578 683.4770 683.6400 687.1539 689.0210 692.8656 693.3964 886.4047 887.2450 895.7911 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 B F F F O H H H H H O H O H H H O H O H O H H 0.757940 -0.404667 -0.376803 -0.357951 -0.763190 0.517148 0.550253 0.462691 0.479977 0.476335 -0.876753 0.468529 -0.856749 0.511456 0.501471 0.515652 -0.836736 0.470402 -0.834224 0.460594 -0.831319 0.471463 0.494481 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2421 9.4047 9.3768 9.3580 8.7632 0.4829 0.4497 0.5373 0.5200 0.5237 8.8768 0.5315 8.8567 0.4885 0.4985 0.4843 8.8367 0.5296 8.8342 0.5394 8.8313 0.5285 0.5055 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7579 -0.4047 -0.3768 -0.3580 -0.7632 0.5171 0.5503 0.4627 0.4800 0.4763 -0.8768 0.4685 -0.8567 0.5115 0.5015 0.5157 -0.8367 0.4704 -0.8342 0.4606 -0.8313 0.4715 0.4945 3.5726 1.0088 1.0344 1.0580 1.8780 0.7560 0.7042 0.7693 0.7684 0.7656 1.6958 0.7661 1.7557 0.7625 0.7729 0.7570 1.7397 0.7637 1.7153 0.7714 1.7415 0.7627 0.7426 3.5726 1.0088 1.0344 1.0580 1.8780 0.7560 0.7042 0.7693 0.7684 0.7656 1.6958 0.7661 1.7557 0.7625 0.7729 0.7570 1.7397 0.7637 1.7153 0.7714 1.7415 0.7627 0.7426 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8261 0.9553 1.0046 0.7103 0.1364 0.4028 0.7282 0.6149 0.2893 0.7680 0.7257 0.7419 0.7614 0.6007 0.5311 0.5341 0.2285 0.1668 0.2210 0.7612 0.7697 0.7597 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007478194 -781.982929851151 0.62698 -0.16042 0.46655 3.22573 -2.67685 0.54888 -7.34233 6.19943 -1.14289 1.35098 3.43392 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2202,-.4233,.7598;.1324,.5857,-.2318;.1143,.1321,2.0202;-.7436,-1.3736,.5249;1.5857,-1.0535,.6532;-1.3294,1.3443,-.2536;2.1429,-1.2263,-.2881;4.6934,.5453,-2.9884;-1.5972,1.2935,2.8135;-3.0422,-1.2862,-.3716;2.8438,-1.4773,-1.3413;2.5124,-2.1773,-1.911;-2.2697,1.5765,-.0459;-2.3241,1.735,.976;3.1568,-.718,-1.9037;-2.8461,.7572,-.3042;-2.3246,1.8115,2.4473;-2.3081,2.6725,2.8757;3.7615,.5039,-2.761;3.2945,1.0722,-3.3773;-3.5182,-.5032,-.6695;-4.4539,-.6456,-.4994;2.1515,-.9779,1.4294; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 660.0068076988 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 1.877e-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 0.048 sec Total time needed 0.054 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2202,-.4233,.7598;.1324,.5857,-.2318;.1143,.1321,2.0202;-.7436,-1.3736,.5249;1.5857,-1.0535,.6532;-1.3294,1.3443,-.2536;2.1429,-1.2263,-.2881;4.6934,.5453,-2.9884;-1.5972,1.2935,2.8135;-3.0422,-1.2862,-.3716;2.8438,-1.4773,-1.3413;2.5124,-2.1773,-1.911;-2.2697,1.5765,-.0459;-2.3241,1.735,.976;3.1568,-.718,-1.9037;-2.8461,.7572,-.3042;-2.3246,1.8115,2.4473;-2.3081,2.6725,2.8757;3.7615,.5039,-2.761;3.2945,1.0722,-3.3773;-3.5182,-.5032,-.6695;-4.4539,-.6456,-.4994;2.1515,-.9779,1.4294; -782.04705868 660.00680770 -1442.05386638 -2385.70853178 943.65466540 -1559.37328022 777.32622154 2.00607317 45.999948521739 45.999948521739 91.999897043477 -49.270221993956 -4.186716240920 -53.456938234875 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.8556 -17.4094 -16.7248 -16.6127 -16.4471 -16.3777 -16.1240 -15.8609 -15.6689 -15.4886 -15.0861 -14.8798 -14.7730 -14.7262 -14.6545 -14.2812 -0.8355 -0.5726 -0.1747 0.1424 0.7929 1.7307 1.8925 2.0543 2.0731 3.9741 4.3451 4.3595 4.6739 5.2867 5.8468 5.9046 7.1413 7.9397 9.1702 10.1280 11.3391 16.6180 17.8058 18.0974 18.7852 19.0903 19.4648 19.7391 20.4162 20.7591 20.9430 21.9034 22.0001 22.1230 22.7224 22.8352 22.9608 23.0663 23.3657 24.4558 25.1454 25.9094 26.4999 26.7003 27.2423 27.5158 27.9316 28.0623 28.5391 28.7463 28.8242 29.2651 29.5085 29.7434 30.1939 30.6329 30.6651 31.3717 31.4388 31.7454 32.1906 33.0576 33.4747 34.2938 34.5703 35.2988 36.2506 37.9235 38.4454 41.5304 41.8855 42.0128 42.3634 43.1547 43.7129 43.8033 43.8942 43.9186 43.9935 44.0745 44.1961 44.4730 44.5114 44.9342 45.1720 45.3650 45.5456 45.6289 45.8552 46.1725 46.8394 47.2578 48.2387 48.5150 48.7537 49.1154 49.3622 52.7023 56.3101 58.7397 61.2134 61.4785 61.5109 63.1115 64.9935 65.2422 66.3376 67.7935 68.3435 68.5007 68.6502 69.4716 72.3591 73.7108 74.6482 77.4394 78.4206 84.3683 85.2556 85.6748 267.0579 683.4776 683.6414 687.1556 689.0213 692.8661 693.3967 886.4047 887.2450 895.7910 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 B F F F O H H H H H O H O H H H O H O H O H H 0.757943 -0.404669 -0.376804 -0.357953 -0.763188 0.517147 0.550252 0.462688 0.479974 0.476316 -0.876748 0.468526 -0.856750 0.511455 0.501469 0.515645 -0.836731 0.470400 -0.834217 0.460591 -0.831271 0.471444 0.494480 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2421 9.4047 9.3768 9.3580 8.7632 0.4829 0.4497 0.5373 0.5200 0.5237 8.8767 0.5315 8.8567 0.4885 0.4985 0.4844 8.8367 0.5296 8.8342 0.5394 8.8313 0.5286 0.5055 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7579 -0.4047 -0.3768 -0.3580 -0.7632 0.5171 0.5503 0.4627 0.4800 0.4763 -0.8767 0.4685 -0.8567 0.5115 0.5015 0.5156 -0.8367 0.4704 -0.8342 0.4606 -0.8313 0.4714 0.4945 3.5726 1.0088 1.0344 1.0580 1.8780 0.7560 0.7042 0.7693 0.7684 0.7657 1.6958 0.7661 1.7557 0.7625 0.7729 0.7570 1.7397 0.7637 1.7153 0.7714 1.7416 0.7627 0.7426 3.5726 1.0088 1.0344 1.0580 1.8780 0.7560 0.7042 0.7693 0.7684 0.7657 1.6958 0.7661 1.7557 0.7625 0.7729 0.7570 1.7397 0.7637 1.7153 0.7714 1.7416 0.7627 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8261 0.9553 1.0046 0.7103 0.1364 0.4028 0.7282 0.6149 0.2893 0.7680 0.7257 0.7420 0.7614 0.6007 0.5311 0.5341 0.2285 0.1668 0.2210 0.7612 0.7697 0.7597 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007478194 -781.982920775243 0.62698 -0.16043 0.46655 3.22573 -2.67684 0.54889 -7.34233 6.19942 -1.14291 1.35100 3.43396