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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4528,-.162,.011;-.816,-1.2801,-.6927;.264,-.468,1.1649;.345,.6873,-.8078;-1.6911,.5895,.3767;-2.7798,.1562,.1646;1.877,.7168,-.8051;3.6805,-1.2684,1.5649;3.9966,3.4378,-1.6499;-3.9167,-3.4554,-.181;2.868,.7212,-.6642;3.2273,1.6722,-.687;-3.8638,-.2984,-.0388;-3.8039,-1.2808,-.2864;3.0669,.2378,.228;-4.3372,.1664,-.7382;3.7009,3.1187,-.7928;4.2767,3.5137,-.1334;3.1778,-.4488,1.5279;2.2826,-.6527,1.8289;-3.582,-2.7346,-.7211;-2.6533,-2.9158,-.8975;-1.6333,1.1211,1.1776; 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 649.7731059434 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 1.940e-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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4528,-.162,.011;-.816,-1.2801,-.6927;.264,-.468,1.1649;.345,.6873,-.8078;-1.6911,.5895,.3767;-2.7798,.1562,.1646;1.877,.7168,-.8051;3.6805,-1.2684,1.5649;3.9966,3.4378,-1.6499;-3.9167,-3.4554,-.181;2.868,.7212,-.6642;3.2273,1.6722,-.687;-3.8638,-.2984,-.0388;-3.8039,-1.2808,-.2864;3.0669,.2378,.228;-4.3372,.1664,-.7382;3.7009,3.1187,-.7928;4.2767,3.5137,-.1334;3.1778,-.4488,1.5279;2.2826,-.6527,1.8289;-3.582,-2.7346,-.7211;-2.6533,-2.9158,-.8975;-1.6333,1.1211,1.1776; -782.04987705 649.77310594 -1431.82298299 -2365.52300501 933.70002202 -1559.38260790 777.33273085 2.00606837 46.000018163214 46.000018163214 92.000036326428 -49.270772481909 -4.188310026595 -53.459082508504 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 -685.4486 -685.1068 -684.9007 -535.7998 -535.1177 -535.0701 -534.9630 -534.7524 -534.5088 -195.8152 -39.2095 -37.9853 -37.7967 -36.2651 -35.5818 -35.0496 -34.8331 -34.5848 -34.2773 -22.0176 -21.8441 -21.4422 -21.1059 -21.0102 -20.8710 -20.6944 -20.3231 -19.5627 -18.9037 -18.5765 -17.7173 -17.3462 -16.7116 -16.4978 -16.3819 -16.2964 -15.9232 -15.7110 -15.6361 -15.3511 -14.9831 -14.9223 -14.8189 -14.6946 -14.4162 -14.2765 -0.7881 -0.4985 -0.2338 0.3450 0.8179 1.7286 1.8667 2.2057 2.2099 4.2694 4.3564 4.5136 4.7852 5.6499 5.9269 6.2255 7.0398 8.3295 8.9950 10.5470 11.4669 16.6263 17.9667 18.3212 18.5984 18.7268 19.1365 19.7774 20.0534 20.8025 21.1075 21.5272 21.9384 22.1614 22.3864 22.6641 22.8488 23.3652 23.8265 23.9733 25.0895 25.8160 26.7073 26.7963 27.0435 27.4180 27.8098 28.2177 28.4786 28.6280 28.9526 29.3905 29.8975 29.9370 30.4124 30.7056 31.2504 31.4715 31.7106 32.2072 32.6667 33.5837 33.9011 34.2583 34.4642 36.0858 36.6003 36.8855 39.4101 41.6398 41.7999 42.1529 42.6081 43.0597 43.4802 43.5259 43.8169 43.8974 43.9145 44.0036 44.1373 44.2917 44.5195 44.6332 45.1312 45.4913 45.5666 45.8417 45.9124 46.5778 46.9172 47.1749 47.6760 48.7024 48.8763 49.4297 49.8192 52.2011 56.8779 60.5793 61.1171 61.5860 61.6091 62.8454 64.5134 65.1106 66.7874 67.9935 68.2497 68.8608 69.7556 70.1011 73.0106 74.0774 76.1926 78.0291 78.6774 83.8704 85.2575 85.8119 266.9981 683.6448 684.1043 686.8766 689.9129 693.0996 694.0954 886.6833 887.4708 895.1680 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 0.766804 -0.360071 -0.389280 -0.401331 -0.764446 0.543601 0.528272 0.468337 0.470763 0.463716 -0.877455 0.513037 -0.859465 0.505506 0.511026 0.476040 -0.828033 0.469131 -0.835807 0.478173 -0.829165 0.469319 0.481326 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 4.2332 9.3601 9.3893 9.4013 8.7644 0.4564 0.4717 0.5317 0.5292 0.5363 8.8775 0.4870 8.8595 0.4945 0.4890 0.5240 8.8280 0.5309 8.8358 0.5218 8.8292 0.5307 0.5187 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 0.7668 -0.3601 -0.3893 -0.4013 -0.7644 0.5436 0.5283 0.4683 0.4708 0.4637 -0.8775 0.5130 -0.8595 0.5055 0.5110 0.4760 -0.8280 0.4691 -0.8358 0.4782 -0.8292 0.4693 0.4813 3.5521 1.0520 1.0202 1.0106 1.8707 0.7056 0.7435 0.7652 0.7622 0.7688 1.7215 0.7640 1.7254 0.7691 0.7639 0.7594 1.7394 0.7640 1.7427 0.7732 1.7369 0.7714 0.7528 3.5521 1.0520 1.0202 1.0106 1.8707 0.7056 0.7435 0.7652 0.7622 0.7688 1.7215 0.7640 1.7254 0.7691 0.7639 0.7594 1.7394 0.7640 1.7427 0.7732 1.7369 0.7714 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9954 0.9331 0.8138 0.7514 0.1577 0.3395 0.7395 0.3585 0.5794 0.7633 0.7608 0.7668 0.5556 0.5277 0.2042 0.5623 0.7553 0.2018 0.2335 0.7623 0.7220 0.7496 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007330359 -781.984898735882 3.41410 -2.25224 1.16186 2.74003 -2.03084 0.70920 0.48616 -0.12600 0.36017 1.40805 3.57897 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.452,-.1636,.0108;-.8156,-1.2817,-.6928;.2641,-.469,1.1642;.3456,.6858,-.8088;-1.6909,.5885,.3766;-2.78,.1567,.1648;1.8769,.7161,-.8058;3.6811,-1.2665,1.564;4.0003,3.439,-1.6498;-3.9173,-3.4546,-.18;2.8679,.7216,-.6643;3.2265,1.673,-.6868;-3.864,-.2977,-.0392;-3.8039,-1.2805,-.2856;3.0661,.2377,.2281;-4.3376,.1659,-.7393;3.7027,3.1179,-.7936;4.2736,3.5157,-.1305;3.177,-.448,1.5275;2.2823,-.6537,1.8281;-3.583,-2.7338,-.7204;-2.6541,-2.915,-.896;-1.6322,1.1198,1.1775; 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 649.7788942560 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 1.941e-02 Time for diagonalization 0.017 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 0.035 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.452,-.1636,.0108;-.8156,-1.2817,-.6928;.2641,-.469,1.1642;.3456,.6858,-.8088;-1.6909,.5885,.3766;-2.78,.1567,.1648;1.8769,.7161,-.8058;3.6811,-1.2665,1.564;4.0003,3.439,-1.6498;-3.9173,-3.4546,-.18;2.8679,.7216,-.6643;3.2265,1.673,-.6868;-3.864,-.2977,-.0392;-3.8039,-1.2805,-.2856;3.0661,.2377,.2281;-4.3376,.1659,-.7393;3.7027,3.1179,-.7936;4.2736,3.5157,-.1305;3.177,-.448,1.5275;2.2823,-.6537,1.8281;-3.583,-2.7338,-.7204;-2.6541,-2.915,-.896;-1.6322,1.1198,1.1775; -782.04987068 649.77889426 -1431.82876494 -2365.53451825 933.70575332 -1559.38109126 777.33122058 2.00607032 46.000017762176 46.000017762176 92.000035524353 -49.270608579612 -4.188316993648 -53.458925573260 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 -685.4499 -685.1150 -684.9021 -535.7948 -535.1140 -535.0667 -534.9654 -534.7512 -534.5109 -195.8188 -39.2129 -37.9895 -37.8021 -36.2586 -35.5786 -35.0426 -34.8348 -34.5848 -34.2761 -22.0155 -21.8401 -21.4414 -21.1026 -21.0071 -20.8656 -20.6994 -20.3221 -19.5647 -18.9068 -18.5791 -17.7169 -17.3472 -16.7105 -16.4986 -16.3843 -16.2970 -15.9198 -15.7145 -15.6355 -15.3538 -14.9862 -14.9192 -14.8163 -14.6970 -14.4156 -14.2780 -0.7902 -0.4983 -0.2350 0.3459 0.8198 1.7243 1.8682 2.2058 2.2090 4.2718 4.3558 4.5152 4.7839 5.6508 5.9332 6.2299 7.0383 8.3208 8.9899 10.5515 11.4652 16.6291 17.9634 18.3213 18.5947 18.7200 19.1349 19.7749 20.0511 20.8040 21.1099 21.5255 21.9343 22.1558 22.3843 22.6643 22.8516 23.3623 23.8296 23.9711 25.0887 25.8179 26.7075 26.7959 27.0358 27.4180 27.8181 28.2115 28.4778 28.6329 28.9535 29.3912 29.8962 29.9389 30.4104 30.7009 31.2508 31.4692 31.7083 32.2085 32.6666 33.5831 33.9007 34.2582 34.4621 36.0878 36.5973 36.8876 39.4163 41.6389 41.7985 42.1526 42.6145 43.0643 43.4836 43.5280 43.8165 43.9008 43.9177 44.0163 44.1343 44.2901 44.5187 44.6315 45.1332 45.4898 45.5684 45.8417 45.9134 46.5829 46.9204 47.1751 47.6744 48.6992 48.8790 49.4308 49.8202 52.1979 56.8483 60.5907 61.1035 61.5848 61.6136 62.8339 64.5218 65.1113 66.7808 67.9667 68.2577 68.8583 69.7677 70.0982 73.0211 74.0985 76.2056 78.0206 78.6802 83.8715 85.2580 85.8103 266.9902 683.6443 684.1048 686.8815 689.9177 693.1105 694.0932 886.6829 887.4723 895.1709 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 0.766980 -0.360104 -0.388538 -0.401575 -0.764826 0.543559 0.528229 0.468360 0.470919 0.463710 -0.877666 0.513180 -0.859563 0.505473 0.511004 0.476031 -0.828316 0.469203 -0.835722 0.478216 -0.829094 0.469310 0.481230 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 4.2330 9.3601 9.3885 9.4016 8.7648 0.4564 0.4718 0.5316 0.5291 0.5363 8.8777 0.4868 8.8596 0.4945 0.4890 0.5240 8.8283 0.5308 8.8357 0.5218 8.8291 0.5307 0.5188 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 0.7670 -0.3601 -0.3885 -0.4016 -0.7648 0.5436 0.5282 0.4684 0.4709 0.4637 -0.8777 0.5132 -0.8596 0.5055 0.5110 0.4760 -0.8283 0.4692 -0.8357 0.4782 -0.8291 0.4693 0.4812 3.5518 1.0520 1.0212 1.0103 1.8702 0.7057 0.7435 0.7652 0.7621 0.7688 1.7212 0.7638 1.7252 0.7691 0.7638 0.7594 1.7390 0.7639 1.7428 0.7731 1.7370 0.7714 0.7528 3.5518 1.0520 1.0212 1.0103 1.8702 0.7057 0.7435 0.7652 0.7621 0.7688 1.7212 0.7638 1.7252 0.7691 0.7638 0.7594 1.7390 0.7639 1.7428 0.7731 1.7370 0.7714 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9953 0.9341 0.8133 0.7506 0.1577 0.3396 0.7396 0.3584 0.5793 0.7633 0.7606 0.7668 0.5555 0.5275 0.2041 0.5622 0.7553 0.2019 0.2336 0.7622 0.7220 0.7496 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007330805 -781.984892153475 3.40944 -2.24727 1.16217 2.75315 -2.04155 0.71160 0.49373 -0.12674 0.36700 1.41128 3.58718 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4497,-.1694,.0099;-.814,-1.2875,-.6936;.2645,-.4734,1.1621;.3473,.6806,-.8114;-1.6899,.5847,.3753;-2.7795,.1571,.1618;1.8764,.7174,-.8066;3.6833,-1.2616,1.5601;4.0126,3.4419,-1.6471;-3.9194,-3.4519,-.1751;2.8677,.7229,-.6647;3.2289,1.6736,-.6921;-3.8651,-.2952,-.0402;-3.8061,-1.2789,-.2852;3.0641,.2415,.2304;-4.3399,.1663,-.7407;3.7062,3.1168,-.7951;4.2619,3.5205,-.1212;3.1749,-.4458,1.5261;2.2815,-.6565,1.8265;-3.586,-2.7314,-.7167;-2.6568,-2.9127,-.8908;-1.6298,1.1148,1.1768; 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 649.8003311606 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 1.942e-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 0.067 sec Total time needed 0.168 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4497,-.1694,.0099;-.814,-1.2875,-.6936;.2645,-.4734,1.1621;.3473,.6806,-.8114;-1.6899,.5847,.3753;-2.7795,.1571,.1618;1.8764,.7174,-.8066;3.6833,-1.2616,1.5601;4.0126,3.4419,-1.6471;-3.9194,-3.4519,-.1751;2.8677,.7229,-.6647;3.2289,1.6736,-.6921;-3.8651,-.2952,-.0402;-3.8061,-1.2789,-.2852;3.0641,.2415,.2304;-4.3399,.1663,-.7407;3.7062,3.1168,-.7951;4.2619,3.5205,-.1212;3.1749,-.4458,1.5261;2.2815,-.6565,1.8265;-3.586,-2.7314,-.7167;-2.6568,-2.9127,-.8908;-1.6298,1.1148,1.1768; -782.04986328 649.80033116 -1431.85019444 -2365.57706003 933.72686559 -1559.37810427 777.32824099 2.00607417 46.000017466783 46.000017466783 92.000034933565 -49.270272899639 -4.188353594899 -53.458626494538 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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-17.3498 -16.7089 -16.4992 -16.3892 -16.2964 -15.9071 -15.7219 -15.6324 -15.3601 -14.9932 -14.9163 -14.8126 -14.7031 -14.4114 -14.2803 -0.7935 -0.4972 -0.2386 0.3481 0.8243 1.7173 1.8739 2.2038 2.2081 4.2808 4.3593 4.5218 4.7804 5.6484 5.9509 6.2376 7.0481 8.2949 8.9811 10.5687 11.4650 16.6335 17.9559 18.3152 18.5913 18.7148 19.1386 19.7705 20.0440 20.8073 21.1206 21.5191 21.9268 22.1451 22.3807 22.6660 22.8561 23.3547 23.8363 23.9610 25.0870 25.8188 26.7016 26.7932 27.0194 27.4181 27.8273 28.2043 28.4783 28.6402 28.9556 29.3931 29.8879 29.9435 30.4105 30.6919 31.2455 31.4720 31.7078 32.2107 32.6659 33.5900 33.8997 34.2646 34.4572 36.0907 36.5868 36.9011 39.4352 41.6418 41.7972 42.1543 42.6378 43.0698 43.4943 43.5339 43.8165 43.9019 43.9207 44.0392 44.1285 44.2890 44.5183 44.6288 45.1342 45.4881 45.5766 45.8467 45.9167 46.5973 46.9357 47.1834 47.6705 48.6895 48.8752 49.4344 49.8268 52.1937 56.7778 60.6127 61.0865 61.5801 61.6171 62.8113 64.5449 65.1296 66.7711 67.9310 68.2665 68.8503 69.8021 70.0955 73.0400 74.1519 76.2626 78.0017 78.6893 83.8740 85.2627 85.8121 266.9757 683.6451 684.1095 686.8891 689.9247 693.1463 694.1023 886.6847 887.4794 895.1802 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 0.767482 -0.360136 -0.386742 -0.402130 -0.765767 0.543430 0.528029 0.468563 0.471142 0.463731 -0.878089 0.513322 -0.859664 0.505345 0.511037 0.475875 -0.828671 0.469281 -0.835800 0.478455 -0.829047 0.469336 0.481016 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 4.2325 9.3601 9.3867 9.4021 8.7658 0.4566 0.4720 0.5314 0.5289 0.5363 8.8781 0.4867 8.8597 0.4947 0.4890 0.5241 8.8287 0.5307 8.8358 0.5215 8.8290 0.5307 0.5190 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 0.7675 -0.3601 -0.3867 -0.4021 -0.7658 0.5434 0.5280 0.4686 0.4711 0.4637 -0.8781 0.5133 -0.8597 0.5053 0.5110 0.4759 -0.8287 0.4693 -0.8358 0.4785 -0.8290 0.4693 0.4810 3.5510 1.0520 1.0237 1.0094 1.8687 0.7059 0.7436 0.7650 0.7620 0.7688 1.7207 0.7636 1.7250 0.7691 0.7634 0.7596 1.7385 0.7639 1.7427 0.7729 1.7371 0.7715 0.7530 3.5510 1.0520 1.0237 1.0094 1.8687 0.7059 0.7436 0.7650 0.7620 0.7688 1.7207 0.7636 1.7250 0.7691 0.7634 0.7596 1.7385 0.7639 1.7427 0.7729 1.7371 0.7715 0.7530 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9951 0.9367 0.8122 0.7487 0.1579 0.3399 0.7398 0.3582 0.5792 0.7631 0.7603 0.7668 0.5553 0.5270 0.2039 0.5621 0.7554 0.2021 0.2337 0.7620 0.7218 0.7494 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007331936 -781.984887492216 3.39695 -2.23146 1.16550 2.80257 -2.07963 0.72294 0.51375 -0.13060 0.38316 1.42402 3.61957 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4499,-.1705,.0093;-.8145,-1.2885,-.6943;.2644,-.4748,1.1614;.3472,.6792,-.812;-1.6896,.584,.3749;-2.7796,.1573,.1618;1.8763,.7165,-.8074;3.6847,-1.2602,1.56;4.0163,3.441,-1.6463;-3.92,-3.4512,-.1737;2.8675,.724,-.6649;3.2267,1.6753,-.6895;-3.8654,-.2947,-.0407;-3.8069,-1.2785,-.2852;3.0643,.2403,.229;-4.3399,.1668,-.7415;3.7068,3.1174,-.7951;4.2601,3.5217,-.1202;3.1755,-.4448,1.5257;2.2823,-.6563,1.8261;-3.5865,-2.7313,-.7159;-2.6573,-2.9125,-.8898;-1.6293,1.1137,1.1767; 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 649.7871227339 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 1.942e-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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4499,-.1705,.0093;-.8145,-1.2885,-.6943;.2644,-.4748,1.1614;.3472,.6792,-.812;-1.6896,.584,.3749;-2.7796,.1573,.1618;1.8763,.7165,-.8074;3.6847,-1.2602,1.56;4.0163,3.441,-1.6463;-3.92,-3.4512,-.1737;2.8675,.724,-.6649;3.2267,1.6753,-.6895;-3.8654,-.2947,-.0407;-3.8069,-1.2785,-.2852;3.0643,.2403,.229;-4.3399,.1668,-.7415;3.7068,3.1174,-.7951;4.2601,3.5217,-.1202;3.1755,-.4448,1.5257;2.2823,-.6563,1.8261;-3.5865,-2.7313,-.7159;-2.6573,-2.9125,-.8898;-1.6293,1.1137,1.1767; -782.04986040 649.78712273 -1431.83698313 -2365.54887851 933.71189538 -1559.37935439 777.32949400 2.00607254 46.000016715250 46.000016715250 92.000033430500 -49.270434799832 -4.188366012894 -53.458800812726 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 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70.0923 73.0382 74.1564 76.2533 78.0015 78.6882 83.8725 85.2620 85.8120 266.9749 683.6448 684.1095 686.8912 689.9227 693.1420 694.0977 886.6848 887.4801 895.1800 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 0.767400 -0.360042 -0.386782 -0.402107 -0.765720 0.543412 0.528065 0.468534 0.471171 0.463719 -0.878175 0.513409 -0.859754 0.505349 0.511007 0.475889 -0.828713 0.469245 -0.835668 0.478426 -0.829050 0.469342 0.481043 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 4.2326 9.3600 9.3868 9.4021 8.7657 0.4566 0.4719 0.5315 0.5288 0.5363 8.8782 0.4866 8.8598 0.4947 0.4890 0.5241 8.8287 0.5308 8.8357 0.5216 8.8290 0.5307 0.5190 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 0.7674 -0.3600 -0.3868 -0.4021 -0.7657 0.5434 0.5281 0.4685 0.4712 0.4637 -0.8782 0.5134 -0.8598 0.5053 0.5110 0.4759 -0.8287 0.4692 -0.8357 0.4784 -0.8290 0.4693 0.4810 3.5511 1.0521 1.0236 1.0094 1.8688 0.7059 0.7436 0.7651 0.7620 0.7688 1.7205 0.7634 1.7249 0.7690 0.7635 0.7595 1.7383 0.7639 1.7429 0.7729 1.7371 0.7715 0.7530 3.5511 1.0521 1.0236 1.0094 1.8688 0.7059 0.7436 0.7651 0.7620 0.7688 1.7205 0.7634 1.7249 0.7690 0.7635 0.7595 1.7383 0.7639 1.7429 0.7729 1.7371 0.7715 0.7530 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9952 0.9366 0.8123 0.7487 0.1579 0.3400 0.7398 0.3581 0.5792 0.7631 0.7603 0.7668 0.5553 0.5269 0.2038 0.5621 0.7554 0.2021 0.2338 0.7621 0.7219 0.7494 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007331821 -781.984889416397 3.39868 -2.23221 1.16647 2.81121 -2.08869 0.72252 0.52153 -0.13397 0.38757 1.42579 3.62408 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4507,-.1738,.0072;-.8164,-1.2913,-.6962;.2644,-.4791,1.1595;.3469,.6753,-.8138;-1.6889,.5819,.3736;-2.7795,.1576,.1612;1.8763,.7166,-.8086;3.6888,-1.2576,1.5589;4.0277,3.4389,-1.643;-3.9222,-3.4495,-.1689;2.8672,.7258,-.6651;3.2254,1.6773,-.6889;-3.8664,-.293,-.0424;-3.8093,-1.2773,-.2849;3.0649,.2419,.2283;-4.3396,.1687,-.7439;3.7071,3.1192,-.7949;4.2516,3.5257,-.1159;3.1776,-.4432,1.5249;2.2845,-.657,1.825;-3.5887,-2.7311,-.7131;-2.6593,-2.9123,-.8868;-1.628,1.1101,1.1765; 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 649.7278394914 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 1.944e-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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4507,-.1738,.0072;-.8164,-1.2913,-.6962;.2644,-.4791,1.1595;.3469,.6753,-.8138;-1.6889,.5819,.3736;-2.7795,.1576,.1612;1.8763,.7166,-.8086;3.6888,-1.2576,1.5589;4.0277,3.4389,-1.643;-3.9222,-3.4495,-.1689;2.8672,.7258,-.6651;3.2254,1.6773,-.6889;-3.8664,-.293,-.0424;-3.8093,-1.2773,-.2849;3.0649,.2419,.2283;-4.3396,.1687,-.7439;3.7071,3.1192,-.7949;4.2516,3.5257,-.1159;3.1776,-.4432,1.5249;2.2845,-.657,1.825;-3.5887,-2.7311,-.7131;-2.6593,-2.9123,-.8868;-1.628,1.1101,1.1765; -782.04984707 649.72783949 -1431.77768656 -2365.42852585 933.65083929 -1559.38238066 777.33253359 2.00606859 46.000015997096 46.000015997096 92.000031994192 -49.270805152912 -4.188377454267 -53.459182607179 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 -685.4495 -685.1293 -684.9081 -535.7815 -535.0997 -535.0643 -534.9778 -534.7555 -534.5112 -195.8258 -39.2196 -37.9968 -37.8138 -36.2460 -35.5675 -35.0474 -34.8417 -34.5853 -34.2719 -22.0181 -21.8338 -21.4390 -21.0946 -20.9989 -20.8744 -20.7110 -20.3199 -19.5682 -18.9132 -18.5851 -17.7175 -17.3480 -16.7120 -16.4993 -16.3903 -16.2973 -15.9130 -15.7211 -15.6312 -15.3598 -14.9930 -14.9178 -14.8136 -14.7058 -14.4177 -14.2769 -0.7881 -0.4954 -0.2402 0.3466 0.8230 1.7300 1.8695 2.1985 2.2095 4.2803 4.3590 4.5220 4.7770 5.6452 5.9493 6.2325 7.0396 8.2987 8.9840 10.5629 11.4634 16.6451 17.9598 18.3105 18.5914 18.7057 19.1337 19.7673 20.0349 20.8064 21.1219 21.5334 21.9273 22.1553 22.3832 22.6652 22.8573 23.3580 23.8367 23.9501 25.0834 25.8154 26.7068 26.7906 27.0222 27.4161 27.8266 28.1986 28.4755 28.6441 28.9568 29.3911 29.8867 29.9379 30.4057 30.6881 31.2513 31.4628 31.7072 32.2138 32.6678 33.5930 33.9043 34.2718 34.4536 36.0920 36.5846 36.8914 39.4298 41.6401 41.7962 42.1499 42.6289 43.0716 43.4935 43.5402 43.8145 43.8977 43.9177 44.0302 44.1284 44.2843 44.5193 44.6300 45.1297 45.4880 45.5778 45.8488 45.9179 46.5979 46.9322 47.1835 47.6655 48.6857 48.8731 49.4256 49.8270 52.1935 56.7911 60.5945 61.1185 61.5826 61.6023 62.8198 64.5434 65.1263 66.7702 67.9820 68.2493 68.8548 69.8020 70.0865 73.0299 74.1556 76.2421 78.0069 78.6853 83.8682 85.2596 85.8121 266.9785 683.6407 684.1105 686.8893 689.9165 693.1337 694.0894 886.6840 887.4800 895.1772 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 0.767286 -0.359774 -0.387387 -0.401874 -0.765406 0.543345 0.528117 0.468531 0.471207 0.463689 -0.878159 0.513469 -0.859878 0.505311 0.511007 0.475898 -0.828826 0.469211 -0.835538 0.478366 -0.829111 0.469368 0.481147 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 4.2327 9.3598 9.3874 9.4019 8.7654 0.4567 0.4719 0.5315 0.5288 0.5363 8.8782 0.4865 8.8599 0.4947 0.4890 0.5241 8.8288 0.5308 8.8355 0.5216 8.8291 0.5306 0.5189 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 0.7673 -0.3598 -0.3874 -0.4019 -0.7654 0.5433 0.5281 0.4685 0.4712 0.4637 -0.8782 0.5135 -0.8599 0.5053 0.5110 0.4759 -0.8288 0.4692 -0.8355 0.4784 -0.8291 0.4694 0.4811 3.5513 1.0525 1.0227 1.0097 1.8692 0.7060 0.7436 0.7651 0.7620 0.7688 1.7205 0.7634 1.7247 0.7691 0.7635 0.7595 1.7382 0.7639 1.7431 0.7729 1.7370 0.7715 0.7529 3.5513 1.0525 1.0227 1.0097 1.8692 0.7060 0.7436 0.7651 0.7620 0.7688 1.7205 0.7634 1.7247 0.7691 0.7635 0.7595 1.7382 0.7639 1.7431 0.7729 1.7370 0.7715 0.7529 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9955 0.9359 0.8127 0.7489 0.1578 0.3403 0.7397 0.3579 0.5793 0.7631 0.7603 0.7668 0.5554 0.5269 0.2036 0.5621 0.7554 0.2021 0.2339 0.7621 0.7220 0.7493 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007330918 -781.984890162979 3.40716 -2.23473 1.17243 2.84059 -2.11192 0.72867 0.54353 -0.14643 0.39710 1.43640 3.65105 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4507,-.1738,.0072;-.8164,-1.2913,-.6962;.2644,-.4791,1.1595;.3469,.6753,-.8138;-1.6889,.5819,.3736;-2.7795,.1576,.1612;1.8763,.7166,-.8086;3.6888,-1.2576,1.5589;4.0277,3.4389,-1.643;-3.9222,-3.4495,-.1689;2.8672,.7258,-.6651;3.2254,1.6773,-.6889;-3.8664,-.293,-.0424;-3.8093,-1.2773,-.2849;3.0649,.2419,.2283;-4.3396,.1687,-.7439;3.7071,3.1192,-.7949;4.2516,3.5257,-.1159;3.1776,-.4432,1.5249;2.2845,-.657,1.825;-3.5887,-2.7311,-.7131;-2.6593,-2.9123,-.8868;-1.628,1.1101,1.1765; 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 649.7278394914 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 1.944e-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 0.020 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 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