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:.4972,-.0479,.6366;-.0809,1.0425,-.0814;-.2733,-.2891,1.7658;.5797,-1.1578,-.1681;1.8766,.3447,1.0338;-1.5688,.9867,-.6045;2.8577,-.1271,.5463;3.3775,-2.3229,-2.5702;-4.2662,3.466,-.2926;-3.3832,-1.4484,1.1554;3.8255,-.6141,.0518;4.3952,-1.0451,.6992;-2.545,.83,-.7198;-3.0508,1.7094,-.7964;3.579,-1.2956,-.6586;-2.85,.2434,.0894;-3.7556,3.0412,-.9871;-4.1916,3.2349,-1.8215;3.1114,-2.3704,-1.648;2.1559,-2.4839,-1.6328;-3.0673,-.5478,1.2779;-2.2215,-.6053,1.7488;1.9797,1.2401,1.373; 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 654.3551896733 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 1.915e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.049 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:.4972,-.0479,.6366;-.0809,1.0425,-.0814;-.2733,-.2891,1.7658;.5797,-1.1578,-.1681;1.8766,.3447,1.0338;-1.5688,.9867,-.6045;2.8577,-.1271,.5463;3.3775,-2.3229,-2.5702;-4.2662,3.466,-.2926;-3.3832,-1.4484,1.1554;3.8255,-.6141,.0518;4.3952,-1.0451,.6992;-2.545,.83,-.7198;-3.0508,1.7094,-.7964;3.579,-1.2956,-.6586;-2.85,.2434,.0894;-3.7556,3.0412,-.9871;-4.1916,3.2349,-1.8215;3.1114,-2.3704,-1.648;2.1559,-2.4839,-1.6328;-3.0673,-.5478,1.2779;-2.2215,-.6053,1.7488;1.9797,1.2401,1.373; -782.05034109 654.35518967 -1436.40553077 -2374.59227101 938.18674024 -1559.37644955 777.32610846 2.00607754 46.000008068986 46.000008068986 92.000016137971 -49.270332301841 -4.188976004418 -53.459308306258 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 -685.5303 -685.0398 -684.9888 -535.8118 -535.1840 -535.0805 -534.9106 -534.7674 -534.6137 -195.8293 -39.2439 -38.0247 -37.7920 -36.2805 -35.6404 -35.0473 -34.7795 -34.6541 -34.3446 -22.0584 -21.7872 -21.4675 -21.1995 -21.0747 -20.9039 -20.6338 -20.4155 -19.6415 -18.9037 -18.6170 -17.7016 -17.4542 -16.7215 -16.5721 -16.4751 -16.1613 -15.9722 -15.7202 -15.6510 -15.4539 -14.9883 -14.9392 -14.8501 -14.6837 -14.4221 -14.3675 -0.7871 -0.5739 -0.1428 0.2907 0.8045 1.7172 1.7955 2.0926 2.5498 4.0529 4.2888 4.6215 5.1148 5.6304 5.9861 6.2132 7.0100 8.5191 8.9299 10.2669 11.4467 16.6011 17.7750 18.1509 18.5142 18.7908 19.2444 19.6078 19.9903 20.8109 21.4081 21.5425 21.9552 22.1478 22.4293 22.5507 22.8573 23.5334 23.8152 24.0054 25.1093 25.8581 26.5807 27.0414 27.1736 27.4574 27.7622 28.3731 28.4262 28.5457 29.0050 29.3177 29.9572 30.0588 30.2102 30.7119 30.8932 31.0975 31.5332 31.8826 32.5160 33.1249 33.6690 34.2777 35.1039 35.7001 37.3457 37.8248 39.4034 41.7597 42.0120 42.3063 42.6162 43.0259 43.3906 43.6164 43.6434 43.8354 43.9116 44.0816 44.1755 44.3511 44.5166 44.7208 45.1656 45.2516 45.5631 45.6883 45.9787 46.5523 46.6615 47.1519 47.8093 48.5083 48.9813 49.4932 49.9900 52.5521 57.1986 60.6392 61.0938 61.4903 62.3435 63.1941 63.8525 64.9591 66.5864 67.9057 68.2675 68.7452 69.4593 70.0649 72.9955 74.0253 75.2673 78.1716 78.6721 83.9825 85.5005 85.6963 267.1580 683.6892 684.0231 687.2190 689.9617 693.0528 693.9515 886.4555 887.4263 895.4245 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 0.762613 -0.411467 -0.373046 -0.367814 -0.763379 0.523411 0.545052 0.464296 0.470448 0.468500 -0.859155 0.476251 -0.877053 0.514288 0.505683 0.512452 -0.830247 0.471602 -0.828005 0.467761 -0.843333 0.488092 0.483047 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 4.2374 9.4115 9.3730 9.3678 8.7634 0.4766 0.4549 0.5357 0.5296 0.5315 8.8592 0.5237 8.8771 0.4857 0.4943 0.4875 8.8302 0.5284 8.8280 0.5322 8.8433 0.5119 0.5170 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 0.7626 -0.4115 -0.3730 -0.3678 -0.7634 0.5234 0.5451 0.4643 0.4704 0.4685 -0.8592 0.4763 -0.8771 0.5143 0.5057 0.5125 -0.8302 0.4716 -0.8280 0.4678 -0.8433 0.4881 0.4830 3.5591 0.9999 1.0440 1.0418 1.8737 0.7477 0.7036 0.7682 0.7629 0.7653 1.7249 0.7591 1.7200 0.7626 0.7688 0.7598 1.7368 0.7617 1.7376 0.7719 1.7397 0.7704 0.7515 3.5591 0.9999 1.0440 1.0418 1.8737 0.7477 0.7036 0.7682 0.7629 0.7653 1.7249 0.7591 1.7200 0.7626 0.7688 0.7598 1.7368 0.7617 1.7376 0.7719 1.7397 0.7704 0.7515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8072 0.9382 0.9868 0.7590 0.1489 0.3367 0.7375 0.5933 0.3587 0.7663 0.7609 0.7634 0.7552 0.5628 0.5541 0.5123 0.2038 0.2011 0.2458 0.7598 0.7527 0.6950 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 -0.007428229 -781.984723353786 -3.46315 2.44642 -1.01673 1.66454 -0.98704 0.67750 -5.33718 4.27936 -1.05782 1.61608 4.10776 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:.4978,-.0477,.6358;-.0794,1.0431,-.082;-.2737,-.2896,1.7641;.581,-1.1569,-.1696;1.8771,.3445,1.035;-1.5684,.9879,-.6026;2.8581,-.1276,.548;3.3748,-2.3209,-2.5711;-4.2658,3.4671,-.2947;-3.3829,-1.4483,1.1563;3.8253,-.6144,.052;4.3956,-1.0461,.6984;-2.5443,.8297,-.7188;-3.0518,1.708,-.7964;3.578,-1.2948,-.6591;-2.8495,.2419,.0895;-3.7555,3.0401,-.9882;-4.1908,3.2334,-1.8235;3.1099,-2.3697,-1.6486;2.1544,-2.4822,-1.6323;-3.0676,-.5476,1.2791;-2.2214,-.6051,1.7495;1.9804,1.2391,1.3761; 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 654.3937090831 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 1.915e-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 0.015 sec Total time needed 0.021 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:.4978,-.0477,.6358;-.0794,1.0431,-.082;-.2737,-.2896,1.7641;.581,-1.1569,-.1696;1.8771,.3445,1.035;-1.5684,.9879,-.6026;2.8581,-.1276,.548;3.3748,-2.3209,-2.5711;-4.2658,3.4671,-.2947;-3.3829,-1.4483,1.1563;3.8253,-.6144,.052;4.3956,-1.0461,.6984;-2.5443,.8297,-.7188;-3.0518,1.708,-.7964;3.578,-1.2948,-.6591;-2.8495,.2419,.0895;-3.7555,3.0401,-.9882;-4.1908,3.2334,-1.8235;3.1099,-2.3697,-1.6486;2.1544,-2.4822,-1.6323;-3.0676,-.5476,1.2791;-2.2214,-.6051,1.7495;1.9804,1.2391,1.3761; -782.05036361 654.39370908 -1436.44407269 -2374.66808489 938.22401220 -1559.37612689 777.32576328 2.00607802 46.000008542608 46.000008542608 92.000017085216 -49.270274567435 -4.188976101159 -53.459250668593 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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-17.7016 -17.4528 -16.7227 -16.5718 -16.4767 -16.1633 -15.9714 -15.7211 -15.6524 -15.4560 -14.9902 -14.9389 -14.8498 -14.6848 -14.4215 -14.3661 -0.7883 -0.5728 -0.1432 0.2918 0.8052 1.7152 1.7946 2.0944 2.5491 4.0519 4.2904 4.6227 5.1133 5.6277 5.9854 6.2119 7.0099 8.5129 8.9315 10.2668 11.4467 16.6031 17.7713 18.1504 18.5091 18.7933 19.2463 19.6087 19.9922 20.8136 21.4086 21.5410 21.9531 22.1462 22.4284 22.5517 22.8589 23.5370 23.8140 24.0045 25.1094 25.8558 26.5792 27.0381 27.1702 27.4569 27.7603 28.3735 28.4257 28.5461 29.0080 29.3179 29.9516 30.0623 30.2094 30.7134 30.8929 31.0963 31.5309 31.8826 32.5134 33.1244 33.6764 34.2771 35.1089 35.7003 37.3474 37.8271 39.4060 41.7612 42.0145 42.3080 42.6161 43.0231 43.3922 43.6166 43.6482 43.8341 43.9110 44.0849 44.1747 44.3523 44.5155 44.7197 45.1606 45.2505 45.5627 45.6874 45.9782 46.5536 46.6657 47.1551 47.8094 48.5101 48.9835 49.4950 49.9841 52.5514 57.1879 60.6396 61.0878 61.4922 62.3406 63.2014 63.8468 64.9596 66.5847 67.8976 68.2667 68.7486 69.4615 70.0668 72.9906 74.0250 75.2661 78.1644 78.6736 83.9888 85.5016 85.6963 267.1594 683.6879 684.0254 687.2183 689.9637 693.0510 693.9525 886.4582 887.4260 895.4255 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 0.762627 -0.411227 -0.373071 -0.367656 -0.763592 0.523448 0.545031 0.464252 0.470496 0.468446 -0.859167 0.476241 -0.877146 0.514326 0.505634 0.512447 -0.830309 0.471597 -0.827969 0.467729 -0.843215 0.488034 0.483044 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 4.2374 9.4112 9.3731 9.3677 8.7636 0.4766 0.4550 0.5357 0.5295 0.5316 8.8592 0.5238 8.8771 0.4857 0.4944 0.4876 8.8303 0.5284 8.8280 0.5323 8.8432 0.5120 0.5170 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 0.7626 -0.4112 -0.3731 -0.3677 -0.7636 0.5234 0.5450 0.4643 0.4705 0.4684 -0.8592 0.4762 -0.8771 0.5143 0.5056 0.5124 -0.8303 0.4716 -0.8280 0.4677 -0.8432 0.4880 0.4830 3.5590 1.0003 1.0440 1.0420 1.8734 0.7476 0.7036 0.7683 0.7629 0.7653 1.7249 0.7592 1.7198 0.7626 0.7689 0.7598 1.7367 0.7617 1.7377 0.7719 1.7399 0.7704 0.7515 3.5590 1.0003 1.0440 1.0420 1.8734 0.7476 0.7036 0.7683 0.7629 0.7653 1.7249 0.7592 1.7198 0.7626 0.7689 0.7598 1.7367 0.7617 1.7377 0.7719 1.7399 0.7704 0.7515 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8076 0.9381 0.9869 0.7586 0.1489 0.3368 0.7375 0.5932 0.3587 0.7664 0.7609 0.7635 0.7552 0.5629 0.5541 0.5122 0.2038 0.2012 0.2459 0.7598 0.7527 0.6950 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 -0.007428985 -781.984727704492 -3.46994 2.45013 -1.01981 1.66328 -0.98431 0.67897 -5.32813 4.27234 -1.05579 1.61731 4.11087 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:.4978,-.0477,.6358;-.0794,1.0431,-.082;-.2737,-.2896,1.7641;.581,-1.1569,-.1696;1.8771,.3445,1.035;-1.5684,.9879,-.6026;2.8581,-.1276,.548;3.3748,-2.3209,-2.5711;-4.2658,3.4671,-.2947;-3.3829,-1.4483,1.1563;3.8253,-.6144,.052;4.3956,-1.0461,.6984;-2.5443,.8297,-.7188;-3.0518,1.708,-.7964;3.578,-1.2948,-.6591;-2.8495,.2419,.0895;-3.7555,3.0401,-.9882;-4.1908,3.2334,-1.8235;3.1099,-2.3697,-1.6486;2.1544,-2.4822,-1.6323;-3.0676,-.5476,1.2791;-2.2214,-.6051,1.7495;1.9804,1.2391,1.3761; 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 654.3937090831 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 1.915e-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:.4978,-.0477,.6358;-.0794,1.0431,-.082;-.2737,-.2896,1.7641;.581,-1.1569,-.1696;1.8771,.3445,1.035;-1.5684,.9879,-.6026;2.8581,-.1276,.548;3.3748,-2.3209,-2.5711;-4.2658,3.4671,-.2947;-3.3829,-1.4483,1.1563;3.8253,-.6144,.052;4.3956,-1.0461,.6984;-2.5443,.8297,-.7188;-3.0518,1.708,-.7964;3.578,-1.2948,-.6591;-2.8495,.2419,.0895;-3.7555,3.0401,-.9882;-4.1908,3.2334,-1.8235;3.1099,-2.3697,-1.6486;2.1544,-2.4822,-1.6323;-3.0676,-.5476,1.2791;-2.2214,-.6051,1.7495;1.9804,1.2391,1.3761; -782.05036192 654.39370908 -1436.44407100 -2374.66792944 938.22385843 -1559.37602838 777.32566646 2.00607814 46.000008542419 46.000008542419 92.000017084838 -49.270271346614 -4.188975860915 -53.459247207529 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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-17.7014 -17.4527 -16.7225 -16.5717 -16.4767 -16.1634 -15.9715 -15.7211 -15.6524 -15.4562 -14.9904 -14.9387 -14.8494 -14.6845 -14.4214 -14.3660 -0.7881 -0.5728 -0.1431 0.2918 0.8052 1.7153 1.7947 2.0943 2.5492 4.0520 4.2904 4.6227 5.1133 5.6278 5.9855 6.2119 7.0099 8.5130 8.9316 10.2668 11.4467 16.6031 17.7713 18.1505 18.5091 18.7933 19.2464 19.6087 19.9923 20.8136 21.4086 21.5412 21.9531 22.1464 22.4286 22.5517 22.8589 23.5371 23.8141 24.0046 25.1094 25.8558 26.5793 27.0382 27.1705 27.4570 27.7604 28.3737 28.4258 28.5461 29.0081 29.3180 29.9516 30.0623 30.2094 30.7133 30.8929 31.0963 31.5308 31.8826 32.5134 33.1244 33.6763 34.2770 35.1089 35.7002 37.3474 37.8271 39.4060 41.7612 42.0145 42.3079 42.6161 43.0231 43.3922 43.6166 43.6483 43.8343 43.9114 44.0852 44.1748 44.3523 44.5157 44.7198 45.1607 45.2506 45.5627 45.6874 45.9784 46.5536 46.6657 47.1552 47.8095 48.5101 48.9835 49.4950 49.9842 52.5514 57.1880 60.6397 61.0882 61.4922 62.3407 63.2015 63.8469 64.9596 66.5848 67.8979 68.2668 68.7486 69.4616 70.0669 72.9906 74.0250 75.2661 78.1645 78.6736 83.9889 85.5015 85.6963 267.1596 683.6888 684.0255 687.2193 689.9639 693.0508 693.9527 886.4581 887.4255 895.4251 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 0.762640 -0.411227 -0.373075 -0.367666 -0.763586 0.523451 0.545029 0.464251 0.470488 0.468440 -0.859168 0.476240 -0.877156 0.514326 0.505634 0.512446 -0.830290 0.471589 -0.827967 0.467728 -0.843200 0.488029 0.483042 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 4.2374 9.4112 9.3731 9.3677 8.7636 0.4765 0.4550 0.5357 0.5295 0.5316 8.8592 0.5238 8.8772 0.4857 0.4944 0.4876 8.8303 0.5284 8.8280 0.5323 8.8432 0.5120 0.5170 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 0.7626 -0.4112 -0.3731 -0.3677 -0.7636 0.5235 0.5450 0.4643 0.4705 0.4684 -0.8592 0.4762 -0.8772 0.5143 0.5056 0.5124 -0.8303 0.4716 -0.8280 0.4677 -0.8432 0.4880 0.4830 3.5590 1.0003 1.0440 1.0420 1.8734 0.7476 0.7036 0.7683 0.7629 0.7653 1.7249 0.7592 1.7198 0.7626 0.7689 0.7598 1.7367 0.7617 1.7377 0.7719 1.7399 0.7704 0.7515 3.5590 1.0003 1.0440 1.0420 1.8734 0.7476 0.7036 0.7683 0.7629 0.7653 1.7249 0.7592 1.7198 0.7626 0.7689 0.7598 1.7367 0.7617 1.7377 0.7719 1.7399 0.7704 0.7515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8076 0.9381 0.9869 0.7586 0.1489 0.3368 0.7375 0.5932 0.3587 0.7664 0.7609 0.7635 0.7552 0.5629 0.5541 0.5121 0.2038 0.2012 0.2459 0.7598 0.7527 0.6950 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 -0.007428985 -781.984726018418 -3.46994 2.45014 -1.01980 1.66328 -0.98428 0.67899 -5.32813 4.27236 -1.05577 1.61731 4.11086