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:.0808,-.3955,-.2376;-.8759,-1.2649,.2582;-.5504,.5336,-1.1127;.7681,.2593,.7396;1.0797,-1.1833,-1.0472;-1.9162,1.2055,-.6449;2.1781,-.9109,-.9857;4.4564,-2.7148,1.316;-2.3426,3.6923,1.9691;-2.738,-1.0575,1.1608;3.3991,-.6186,-.8988;3.5273,.2814,-.5795;-2.7851,1.4745,-.2419;-2.6911,2.3373,.2925;3.9353,-1.2276,-.3156;-3.1403,.6833,.3361;-2.5563,3.6474,1.0332;-3.1543,4.3745,.8384;4.8304,-2.1471,.6379;5.6147,-2.5889,.3029;-3.5008,-.4627,1.1489;-4.2616,-.9806,.8687;.7993,-1.4565,-1.9281; 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 642.4322348017 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 0.019 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:.0808,-.3955,-.2376;-.8759,-1.2649,.2582;-.5504,.5336,-1.1127;.7681,.2593,.7396;1.0797,-1.1833,-1.0472;-1.9162,1.2055,-.6449;2.1781,-.9109,-.9857;4.4564,-2.7148,1.316;-2.3426,3.6923,1.9691;-2.738,-1.0575,1.1608;3.3991,-.6186,-.8988;3.5273,.2814,-.5795;-2.7851,1.4745,-.2419;-2.6911,2.3373,.2925;3.9353,-1.2276,-.3156;-3.1403,.6833,.3361;-2.5563,3.6474,1.0332;-3.1543,4.3745,.8384;4.8304,-2.1471,.6379;5.6147,-2.5889,.3029;-3.5008,-.4627,1.1489;-4.2616,-.9806,.8687;.7993,-1.4565,-1.9281; -782.04786792 642.43223480 -1424.48010272 -2351.03821740 926.55811468 -1559.39332749 777.34545957 2.00604932 45.999999367891 45.999999367891 91.999998735782 -49.272237742560 -4.187418959202 -53.459656701762 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 -685.4679 -685.0003 -684.7648 -535.7804 -535.0239 -534.9433 -534.9417 -534.7946 -534.4148 -195.7550 -39.1811 -37.9409 -37.7175 -36.2371 -35.3888 -35.0066 -34.7982 -34.5992 -34.2312 -21.9467 -21.7378 -21.4306 -21.1673 -20.8552 -20.7386 -20.6629 -20.2722 -19.5537 -18.8480 -18.4567 -17.6593 -17.2780 -16.6766 -16.5426 -16.3310 -16.0502 -15.9676 -15.6299 -15.4732 -15.2824 -14.9067 -14.8240 -14.7204 -14.6930 -14.4575 -14.1980 -0.7511 -0.4460 -0.1734 0.2840 0.9164 1.7743 1.8105 2.1909 2.3278 3.9441 4.3654 4.5097 5.0567 5.6216 6.0459 6.1239 7.2072 8.1905 9.0848 10.4913 11.6938 17.0783 17.7902 18.3142 18.5955 18.9548 19.3958 19.6427 19.9363 21.1299 21.3210 21.7954 21.8460 22.1887 22.6010 22.7603 23.0374 23.4528 23.7821 24.1786 25.2106 25.8388 26.7055 27.1722 27.3191 27.8094 28.0023 28.2721 28.5630 28.6369 28.9270 29.1339 29.3492 29.7499 30.1308 30.7789 31.2023 31.5186 31.8267 32.1249 32.6515 32.7011 33.7031 34.2507 34.9568 35.7283 36.6439 37.2597 39.2549 41.7555 42.1498 42.2254 42.5880 43.1887 43.7061 43.8755 43.9120 43.9232 43.9863 44.1116 44.1403 44.5626 44.6622 44.7988 45.1934 45.2813 45.5676 45.6585 45.8927 46.4421 46.6635 47.0868 48.2868 48.5947 48.9412 49.7620 49.9344 52.2174 56.4370 60.6981 61.1518 61.6450 61.7499 63.7825 64.0976 64.8815 66.6839 67.9839 68.3261 68.6572 69.4262 70.0691 72.6517 74.2528 75.2707 77.4213 78.7847 84.2432 85.5006 85.9886 266.9427 683.5830 683.8108 687.1499 689.3623 693.2160 693.9120 886.6751 887.7112 895.6662 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 0.755173 -0.374726 -0.408188 -0.349008 -0.761997 0.525971 0.547153 0.460985 0.470553 0.483175 -0.867401 0.472708 -0.875895 0.515858 0.500675 0.512474 -0.829517 0.471880 -0.830382 0.462796 -0.836966 0.468956 0.485722 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 4.2448 9.3747 9.4082 9.3490 8.7620 0.4740 0.4528 0.5390 0.5294 0.5168 8.8674 0.5273 8.8759 0.4841 0.4993 0.4875 8.8295 0.5281 8.8304 0.5372 8.8370 0.5310 0.5143 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 0.7552 -0.3747 -0.4082 -0.3490 -0.7620 0.5260 0.5472 0.4610 0.4706 0.4832 -0.8674 0.4727 -0.8759 0.5159 0.5007 0.5125 -0.8295 0.4719 -0.8304 0.4628 -0.8370 0.4690 0.4857 3.5719 1.0392 1.0059 1.0658 1.8782 0.7482 0.7039 0.7708 0.7628 0.7697 1.7134 0.7629 1.7241 0.7596 0.7741 0.7610 1.7372 0.7615 1.7230 0.7692 1.7442 0.7648 0.7493 3.5719 1.0392 1.0059 1.0658 1.8782 0.7482 0.7039 0.7708 0.7628 0.7697 1.7134 0.7629 1.7241 0.7596 0.7741 0.7610 1.7372 0.7615 1.7230 0.7692 1.7442 0.7648 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9503 0.8123 1.0267 0.7179 0.1499 0.3853 0.7361 0.5911 0.3104 0.7693 0.7607 0.7135 0.7574 0.5958 0.5512 0.5153 0.2045 0.1743 0.2424 0.7594 0.7678 0.7626 0 1 0 2 0 3 0 4 2 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 -0.007146256 -781.983844534390 0.99818 -1.12858 -0.13041 2.29433 -2.09199 0.20235 2.36731 -1.77032 0.59699 0.64370 1.63615 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:.0814,-.3968,-.2338;-.8742,-1.2674,.2626;-.551,.5321,-1.108;.7683,.2574,.7442;1.08,-1.1824,-1.0458;-1.9157,1.2056,-.6469;2.1784,-.911,-.9852;4.4607,-2.715,1.3154;-2.345,3.6904,1.9705;-2.7404,-1.0534,1.1633;3.3999,-.6192,-.9003;3.5281,.2807,-.581;-2.7851,1.4762,-.2457;-2.6902,2.3374,.2909;3.9349,-1.2279,-.3156;-3.1427,.6851,.3302;-2.5559,3.6468,1.0339;-3.1543,4.3735,.8391;4.8313,-2.1476,.6353;5.6162,-2.5876,.2999;-3.5032,-.4596,1.1452;-4.2631,-.9811,.8683;.7983,-1.4558,-1.9259; 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 642.3950558857 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 1.876e-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 0.022 sec Total time needed 0.029 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:.0814,-.3968,-.2338;-.8742,-1.2674,.2626;-.551,.5321,-1.108;.7683,.2574,.7442;1.08,-1.1824,-1.0458;-1.9157,1.2056,-.6469;2.1784,-.911,-.9852;4.4607,-2.715,1.3154;-2.345,3.6904,1.9705;-2.7404,-1.0534,1.1633;3.3999,-.6192,-.9003;3.5281,.2807,-.581;-2.7851,1.4762,-.2457;-2.6902,2.3374,.2909;3.9349,-1.2279,-.3156;-3.1427,.6851,.3302;-2.5559,3.6468,1.0339;-3.1543,4.3735,.8391;4.8313,-2.1476,.6353;5.6162,-2.5876,.2999;-3.5032,-.4596,1.1452;-4.2631,-.9811,.8683;.7983,-1.4558,-1.9259; -782.04784031 642.39505589 -1424.44289620 -2350.96325293 926.52035673 -1559.39538410 777.34754378 2.00604658 45.999998709320 45.999998709320 91.999997418640 -49.272529131744 -4.187434560672 -53.459963692416 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 -685.4712 -684.9971 -684.7633 -535.7808 -535.0212 -534.9438 -534.9385 -534.7938 -534.4155 -195.7556 -39.1818 -37.9430 -37.7127 -36.2387 -35.3908 -35.0054 -34.7981 -34.6015 -34.2325 -21.9495 -21.7415 -21.4325 -21.1658 -20.8519 -20.7376 -20.6621 -20.2730 -19.5536 -18.8483 -18.4554 -17.6611 -17.2802 -16.6761 -16.5447 -16.3315 -16.0488 -15.9678 -15.6288 -15.4742 -15.2815 -14.9055 -14.8221 -14.7200 -14.6919 -14.4569 -14.1989 -0.7502 -0.4451 -0.1741 0.2847 0.9174 1.7763 1.8132 2.1919 2.3278 3.9469 4.3659 4.5097 5.0581 5.6206 6.0470 6.1256 7.2074 8.1940 9.0856 10.4864 11.6927 17.0709 17.7915 18.3135 18.5850 18.9537 19.3924 19.6410 19.9286 21.1291 21.3196 21.8049 21.8504 22.1924 22.6069 22.7622 23.0410 23.4495 23.7866 24.1834 25.2156 25.8424 26.7075 27.1709 27.3180 27.8035 28.0004 28.2711 28.5668 28.6387 28.9288 29.1340 29.3457 29.7433 30.1265 30.7757 31.1990 31.5268 31.8326 32.1218 32.6482 32.7021 33.7068 34.2528 34.9458 35.7404 36.6515 37.2664 39.2642 41.7555 42.1586 42.2156 42.5884 43.1946 43.7091 43.8740 43.9122 43.9205 43.9859 44.1075 44.1389 44.5624 44.6603 44.8011 45.1853 45.2814 45.5668 45.6555 45.8971 46.4412 46.6590 47.0819 48.2818 48.5961 48.9377 49.7643 49.9368 52.2204 56.4404 60.6941 61.1540 61.6470 61.7487 63.7787 64.0880 64.8862 66.6829 67.9877 68.3241 68.6593 69.4297 70.0850 72.6622 74.2602 75.2973 77.4318 78.7825 84.2390 85.5087 85.9735 266.9424 683.5829 683.8116 687.1454 689.3669 693.2079 693.9134 886.6753 887.7146 895.6614 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 0.755257 -0.374816 -0.408136 -0.349001 -0.761983 0.525918 0.547083 0.461035 0.470494 0.483123 -0.867268 0.472605 -0.875666 0.515799 0.500687 0.512535 -0.829435 0.471804 -0.830477 0.462832 -0.837184 0.469020 0.485774 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 4.2447 9.3748 9.4081 9.3490 8.7620 0.4741 0.4529 0.5390 0.5295 0.5169 8.8673 0.5274 8.8757 0.4842 0.4993 0.4875 8.8294 0.5282 8.8305 0.5372 8.8372 0.5310 0.5142 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 0.7553 -0.3748 -0.4081 -0.3490 -0.7620 0.5259 0.5471 0.4610 0.4705 0.4831 -0.8673 0.4726 -0.8757 0.5158 0.5007 0.5125 -0.8294 0.4718 -0.8305 0.4628 -0.8372 0.4690 0.4858 3.5718 1.0390 1.0059 1.0658 1.8782 0.7482 0.7041 0.7708 0.7628 0.7697 1.7137 0.7630 1.7245 0.7596 0.7740 0.7609 1.7372 0.7616 1.7229 0.7691 1.7438 0.7648 0.7492 3.5718 1.0390 1.0059 1.0658 1.8782 0.7482 0.7041 0.7708 0.7628 0.7697 1.7137 0.7630 1.7245 0.7596 0.7740 0.7609 1.7372 0.7616 1.7229 0.7691 1.7438 0.7648 0.7492 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9504 0.8121 1.0267 0.7179 0.1500 0.3853 0.7360 0.5910 0.3105 0.7693 0.7607 0.7137 0.7575 0.5958 0.5514 0.5158 0.2044 0.1742 0.2419 0.7595 0.7678 0.7626 0 1 0 2 0 3 0 4 2 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 -0.007145055 -781.983857673651 0.99364 -1.12488 -0.13123 2.30720 -2.10504 0.20216 2.33734 -1.74035 0.59699 0.64381 1.63644 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:.0818,-.3998,-.2246;-.8723,-1.2718,.2725;-.5521,.529,-1.0979;.7689,.2533,.7539;1.0799,-1.182,-1.0402;-1.9128,1.2061,-.6473;2.1782,-.9118,-.9824;4.4692,-2.7148,1.3128;-2.3495,3.6855,1.9724;-2.7457,-1.047,1.1641;3.4009,-.6198,-.9031;3.5304,.2796,-.5827;-2.7853,1.4793,-.2534;-2.6917,2.3391,.2852;3.9386,-1.2293,-.3215;-3.1467,.69,.3214;-2.5555,3.6459,1.0345;-3.1539,4.3727,.8406;4.8349,-2.1475,.6301;5.6204,-2.5851,.2928;-3.5091,-.4544,1.1378;-4.2674,-.9804,.8648;.7956,-1.4566,-1.919; 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 642.2997203554 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.042 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:.0818,-.3998,-.2246;-.8723,-1.2718,.2725;-.5521,.529,-1.0979;.7689,.2533,.7539;1.0799,-1.182,-1.0402;-1.9128,1.2061,-.6473;2.1782,-.9118,-.9824;4.4692,-2.7148,1.3128;-2.3495,3.6855,1.9724;-2.7457,-1.047,1.1641;3.4009,-.6198,-.9031;3.5304,.2796,-.5827;-2.7853,1.4793,-.2534;-2.6917,2.3391,.2852;3.9386,-1.2293,-.3215;-3.1467,.69,.3214;-2.5555,3.6459,1.0345;-3.1539,4.3727,.8406;4.8349,-2.1475,.6301;5.6204,-2.5851,.2928;-3.5091,-.4544,1.1378;-4.2674,-.9804,.8648;.7956,-1.4566,-1.919; -782.04780624 642.29972036 -1424.34752660 -2350.77126431 926.42373771 -1559.39624504 777.34843880 2.00604538 45.999997130432 45.999997130432 91.999994260864 -49.272639523315 -4.187430234408 -53.460069757723 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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-17.2838 -16.6752 -16.5492 -16.3341 -16.0483 -15.9695 -15.6299 -15.4733 -15.2822 -14.9058 -14.8199 -14.7183 -14.6886 -14.4586 -14.2007 -0.7502 -0.4459 -0.1741 0.2834 0.9172 1.7769 1.8191 2.1910 2.3279 3.9498 4.3643 4.5078 5.0591 5.6149 6.0431 6.1339 7.2040 8.1992 9.0819 10.4799 11.6904 17.0564 17.7892 18.3092 18.5793 18.9497 19.3859 19.6431 19.9272 21.1258 21.3187 21.8173 21.8523 22.1937 22.6185 22.7619 23.0409 23.4514 23.7911 24.1819 25.2201 25.8422 26.7076 27.1668 27.3233 27.7958 27.9983 28.2754 28.5676 28.6437 28.9281 29.1331 29.3423 29.7324 30.1182 30.7652 31.1911 31.5384 31.8457 32.1112 32.6402 32.7020 33.7104 34.2508 34.9271 35.7664 36.6616 37.2848 39.2897 41.7521 42.1644 42.2029 42.5898 43.1999 43.7062 43.8749 43.9144 43.9219 43.9845 44.1023 44.1380 44.5614 44.6560 44.8030 45.1730 45.2818 45.5613 45.6493 45.8989 46.4315 46.6421 47.0776 48.2728 48.6010 48.9384 49.7748 49.9399 52.2195 56.4387 60.6935 61.1538 61.6449 61.7493 63.7775 64.0656 64.8792 66.6785 67.9914 68.3232 68.6566 69.4351 70.0948 72.6751 74.2826 75.3422 77.4459 78.7691 84.2272 85.5145 85.9580 266.9395 683.5862 683.8111 687.1365 689.3624 693.2007 693.9069 886.6742 887.7198 895.6543 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 0.755549 -0.374744 -0.408188 -0.348826 -0.761885 0.525903 0.547070 0.461189 0.470421 0.483015 -0.867363 0.472523 -0.875262 0.515576 0.500707 0.512461 -0.829290 0.471660 -0.830591 0.462780 -0.837633 0.469083 0.485846 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 4.2445 9.3747 9.4082 9.3488 8.7619 0.4741 0.4529 0.5388 0.5296 0.5170 8.8674 0.5275 8.8753 0.4844 0.4993 0.4875 8.8293 0.5283 8.8306 0.5372 8.8376 0.5309 0.5142 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 0.7555 -0.3747 -0.4082 -0.3488 -0.7619 0.5259 0.5471 0.4612 0.4704 0.4830 -0.8674 0.4725 -0.8753 0.5156 0.5007 0.5125 -0.8293 0.4717 -0.8306 0.4628 -0.8376 0.4691 0.4858 3.5712 1.0391 1.0055 1.0660 1.8782 0.7481 0.7041 0.7707 0.7629 0.7698 1.7136 0.7630 1.7253 0.7599 0.7740 0.7611 1.7374 0.7617 1.7228 0.7691 1.7429 0.7648 0.7492 3.5712 1.0391 1.0055 1.0660 1.8782 0.7481 0.7041 0.7707 0.7629 0.7698 1.7136 0.7630 1.7253 0.7599 0.7740 0.7611 1.7374 0.7617 1.7228 0.7691 1.7429 0.7648 0.7492 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9508 0.8113 1.0270 0.7180 0.1504 0.3854 0.7360 0.5905 0.3105 0.7692 0.7608 0.7140 0.7576 0.5958 0.5518 0.5170 0.2043 0.1742 0.2410 0.7597 0.7678 0.7625 0 1 0 2 0 3 0 4 2 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 -0.007142856 -781.983867898366 0.99108 -1.11954 -0.12846 2.33351 -2.13168 0.20183 2.26388 -1.67429 0.58959 0.63628 1.61729 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:.0818,-.4018,-.2162;-.8726,-1.2737,.2803;-.5521,.5279,-1.0892;.7692,.2506,.7624;1.0795,-1.1829,-1.0332;-1.9114,1.2053,-.6493;2.1775,-.9123,-.9786;4.4793,-2.7148,1.3087;-2.3541,3.6817,1.9742;-2.7511,-1.0428,1.1612;3.4013,-.6219,-.9045;3.5328,.2784,-.5874;-2.7851,1.4819,-.2595;-2.69,2.3401,.2812;3.9386,-1.2298,-.3209;-3.1504,.6938,.3137;-2.5568,3.6451,1.0355;-3.1542,4.3729,.8419;4.8417,-2.1472,.6243;5.6265,-2.5839,.2841;-3.5145,-.4503,1.1326;-4.2724,-.9769,.8604;.7934,-1.4591,-1.911; 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 642.2000661207 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 1.875e-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 0.044 sec Total time needed 0.099 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:.0818,-.4018,-.2162;-.8726,-1.2737,.2803;-.5521,.5279,-1.0892;.7692,.2506,.7624;1.0795,-1.1829,-1.0332;-1.9114,1.2053,-.6493;2.1775,-.9123,-.9786;4.4793,-2.7148,1.3087;-2.3541,3.6817,1.9742;-2.7511,-1.0428,1.1612;3.4013,-.6219,-.9045;3.5328,.2784,-.5874;-2.7851,1.4819,-.2595;-2.69,2.3401,.2812;3.9386,-1.2298,-.3209;-3.1504,.6938,.3137;-2.5568,3.6451,1.0355;-3.1542,4.3729,.8419;4.8417,-2.1472,.6243;5.6265,-2.5839,.2841;-3.5145,-.4503,1.1326;-4.2724,-.9769,.8604;.7934,-1.4591,-1.911; -782.04779247 642.20006612 -1424.24785859 -2350.56611539 926.31825680 -1559.39683753 777.34904506 2.00604458 45.999995901371 45.999995901371 91.999991802743 -49.272668950236 -4.187426277688 -53.460095227924 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 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68.6541 69.4377 70.0951 72.6786 74.2969 75.3580 77.4523 78.7579 84.2019 85.5131 85.9599 266.9348 683.5882 683.8109 687.1301 689.3635 693.1905 693.9083 886.6729 887.7222 895.6472 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 0.755742 -0.374484 -0.408476 -0.348480 -0.761827 0.525842 0.546995 0.461165 0.470369 0.482893 -0.867248 0.472393 -0.874961 0.515550 0.500650 0.512208 -0.829318 0.471625 -0.830615 0.462863 -0.837805 0.469011 0.485909 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 4.2443 9.3745 9.4085 9.3485 8.7618 0.4742 0.4530 0.5388 0.5296 0.5171 8.8672 0.5276 8.8750 0.4844 0.4993 0.4878 8.8293 0.5284 8.8306 0.5371 8.8378 0.5310 0.5141 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 0.7557 -0.3745 -0.4085 -0.3485 -0.7618 0.5258 0.5470 0.4612 0.4704 0.4829 -0.8672 0.4724 -0.8750 0.5156 0.5007 0.5122 -0.8293 0.4716 -0.8306 0.4629 -0.8378 0.4690 0.4859 3.5708 1.0395 1.0050 1.0665 1.8782 0.7481 0.7043 0.7707 0.7629 0.7699 1.7138 0.7631 1.7259 0.7599 0.7740 0.7614 1.7373 0.7617 1.7227 0.7691 1.7426 0.7649 0.7491 3.5708 1.0395 1.0050 1.0665 1.8782 0.7481 0.7043 0.7707 0.7629 0.7699 1.7138 0.7631 1.7259 0.7599 0.7740 0.7614 1.7373 0.7617 1.7227 0.7691 1.7426 0.7649 0.7491 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9511 0.8103 1.0274 0.7180 0.1509 0.3854 0.7359 0.5901 0.3105 0.7692 0.7609 0.7140 0.7578 0.5958 0.5520 0.5178 0.2041 0.1742 0.2405 0.7597 0.7678 0.7626 0 1 0 2 0 3 0 4 2 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 -0.007141398 -781.983869972618 0.99064 -1.11675 -0.12611 2.34807 -2.14654 0.20153 2.19414 -1.61857 0.57557 0.62273 1.58286 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:.0818,-.4018,-.2162;-.8726,-1.2737,.2803;-.5521,.5279,-1.0892;.7692,.2506,.7624;1.0795,-1.1829,-1.0332;-1.9114,1.2053,-.6493;2.1775,-.9123,-.9786;4.4793,-2.7148,1.3087;-2.3541,3.6817,1.9742;-2.7511,-1.0428,1.1612;3.4013,-.6219,-.9045;3.5328,.2784,-.5874;-2.7851,1.4819,-.2595;-2.69,2.3401,.2812;3.9386,-1.2298,-.3209;-3.1504,.6938,.3137;-2.5568,3.6451,1.0355;-3.1542,4.3729,.8419;4.8417,-2.1472,.6243;5.6265,-2.5839,.2841;-3.5145,-.4503,1.1326;-4.2724,-.9769,.8604;.7934,-1.4591,-1.911; 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 642.2000661207 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 1.875e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 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:.0818,-.4018,-.2162;-.8726,-1.2737,.2803;-.5521,.5279,-1.0892;.7692,.2506,.7624;1.0795,-1.1829,-1.0332;-1.9114,1.2053,-.6493;2.1775,-.9123,-.9786;4.4793,-2.7148,1.3087;-2.3541,3.6817,1.9742;-2.7511,-1.0428,1.1612;3.4013,-.6219,-.9045;3.5328,.2784,-.5874;-2.7851,1.4819,-.2595;-2.69,2.3401,.2812;3.9386,-1.2298,-.3209;-3.1504,.6938,.3137;-2.5568,3.6451,1.0355;-3.1542,4.3729,.8419;4.8417,-2.1472,.6243;5.6265,-2.5839,.2841;-3.5145,-.4503,1.1326;-4.2724,-.9769,.8604;.7934,-1.4591,-1.911; -782.04778958 642.20006612 -1424.24785571 -2350.56585354 926.31799783 -1559.39664599 777.34885640 2.00604482 45.999995901395 45.999995901395 91.999991802790 -49.272663232278 -4.187425847176 -53.460089079454 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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-17.6664 -17.2847 -16.6750 -16.5527 -16.3396 -16.0505 -15.9705 -15.6347 -15.4762 -15.2855 -14.9101 -14.8159 -14.7206 -14.6870 -14.4618 -14.2004 -0.7495 -0.4467 -0.1728 0.2800 0.9143 1.7790 1.8235 2.1912 2.3289 3.9486 4.3593 4.5046 5.0591 5.6109 6.0350 6.1350 7.2053 8.1971 9.0710 10.4801 11.6876 17.0498 17.7966 18.3050 18.5739 18.9497 19.3848 19.6381 19.9192 21.1251 21.3175 21.8248 21.8546 22.1938 22.6242 22.7600 23.0425 23.4544 23.7931 24.1861 25.2140 25.8401 26.7086 27.1674 27.3248 27.7891 27.9986 28.2715 28.5639 28.6484 28.9232 29.1253 29.3331 29.7265 30.1113 30.7547 31.1868 31.5445 31.8476 32.1098 32.6369 32.6998 33.7110 34.2454 34.9157 35.7824 36.6680 37.2997 39.3079 41.7504 42.1639 42.1952 42.5894 43.2060 43.7094 43.8712 43.9150 43.9241 43.9840 44.0970 44.1396 44.5617 44.6532 44.8041 45.1639 45.2823 45.5567 45.6446 45.8963 46.4117 46.6320 47.0720 48.2705 48.6037 48.9325 49.7829 49.9427 52.2113 56.4337 60.6937 61.1549 61.6441 61.7547 63.7815 64.0454 64.8824 66.6724 67.9934 68.3270 68.6541 69.4377 70.0951 72.6794 74.2971 75.3580 77.4524 78.7582 84.2017 85.5133 85.9602 266.9353 683.5887 683.8114 687.1303 689.3639 693.1910 693.9095 886.6713 887.7227 895.6471 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 0.755773 -0.374481 -0.408506 -0.348477 -0.761853 0.525843 0.546989 0.461164 0.470365 0.482890 -0.867193 0.472371 -0.874950 0.515547 0.500635 0.512203 -0.829311 0.471621 -0.830620 0.462865 -0.837802 0.469011 0.485914 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 4.2442 9.3745 9.4085 9.3485 8.7619 0.4742 0.4530 0.5388 0.5296 0.5171 8.8672 0.5276 8.8749 0.4845 0.4994 0.4878 8.8293 0.5284 8.8306 0.5371 8.8378 0.5310 0.5141 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 0.7558 -0.3745 -0.4085 -0.3485 -0.7619 0.5258 0.5470 0.4612 0.4704 0.4829 -0.8672 0.4724 -0.8749 0.5155 0.5006 0.5122 -0.8293 0.4716 -0.8306 0.4629 -0.8378 0.4690 0.4859 3.5708 1.0395 1.0049 1.0665 1.8781 0.7481 0.7043 0.7707 0.7629 0.7699 1.7138 0.7631 1.7259 0.7599 0.7740 0.7615 1.7373 0.7617 1.7227 0.7691 1.7426 0.7649 0.7491 3.5708 1.0395 1.0049 1.0665 1.8781 0.7481 0.7043 0.7707 0.7629 0.7699 1.7138 0.7631 1.7259 0.7599 0.7740 0.7615 1.7373 0.7617 1.7227 0.7691 1.7426 0.7649 0.7491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9511 0.8102 1.0274 0.7180 0.1509 0.3854 0.7359 0.5901 0.3105 0.7692 0.7609 0.7140 0.7578 0.5958 0.5520 0.5178 0.2041 0.1742 0.2405 0.7597 0.7678 0.7626 0 1 0 2 0 3 0 4 2 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 -0.007141398 -781.983867085347 0.99064 -1.11670 -0.12606 2.34807 -2.14655 0.20152 2.19414 -1.61861 0.57553 0.62268 1.58274