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:.2784,.1686,-.5787;-.8896,-.3474,-1.2074;.0728,1.5031,-.2997;.5689,-.5633,.5602;1.4109,-.0211,-1.5238;-2.2641,-.0228,-.4889;2.5134,-.2765,-1.1977;3.613,-3.4819,.4988;-1.9999,3.1231,-.1192;-1.2621,-.5509,2.4398;3.6105,-.6238,-.8579;4.1212,.0676,-.4213;-2.9843,.299,.119;-3.0011,1.3297,.0653;3.5464,-1.422,-.2417;-2.7354,.0004,1.0695;-2.8989,2.8019,.0079;-3.4779,3.3132,-.5647;3.2985,-2.6031,.7289;2.3829,-2.6935,1.0078;-2.2119,-.3963,2.4129;-2.6372,-1.0938,2.92;1.3038,.329,-2.4142; 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 665.4706981747 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 1.874e-02 Time for diagonalization 0.037 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 0.056 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:.2784,.1686,-.5787;-.8896,-.3474,-1.2074;.0728,1.5031,-.2997;.5689,-.5633,.5602;1.4109,-.0211,-1.5238;-2.2641,-.0228,-.4889;2.5134,-.2765,-1.1977;3.613,-3.4819,.4988;-1.9999,3.1231,-.1192;-1.2621,-.5509,2.4398;3.6105,-.6238,-.8579;4.1212,.0676,-.4213;-2.9843,.299,.119;-3.0011,1.3297,.0653;3.5464,-1.422,-.2417;-2.7354,.0004,1.0695;-2.8989,2.8019,.0079;-3.4779,3.3132,-.5647;3.2985,-2.6031,.7289;2.3829,-2.6935,1.0078;-2.2119,-.3963,2.4129;-2.6372,-1.0938,2.92;1.3038,.329,-2.4142; -782.04556472 665.47069817 -1447.51626290 -2396.51155723 948.99529433 -1559.38450009 777.33893537 2.00605480 45.999996133898 45.999996133898 91.999992267796 -49.271218234776 -4.187295691735 -53.458513926511 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 -685.5687 -685.1992 -684.9808 -535.8730 -535.2877 -535.0640 -535.0292 -534.9320 -534.8072 -195.9047 -39.3188 -38.1019 -37.8368 -36.3561 -35.7675 -35.0550 -34.8796 -34.8374 -34.5155 -21.9770 -21.7837 -21.6502 -21.2797 -21.2370 -20.8812 -20.8349 -20.6232 -19.7182 -18.9054 -18.7338 -17.8880 -17.4842 -16.7262 -16.5921 -16.5197 -16.3170 -16.0921 -15.8075 -15.7576 -15.5970 -15.0786 -14.9981 -14.9083 -14.7158 -14.5775 -14.5081 -1.0038 -0.7231 -0.3561 0.1058 0.6409 1.5689 1.7681 1.9307 1.9597 4.0703 4.2306 4.4791 4.6896 5.4308 5.8761 6.0724 6.9635 8.2619 9.0971 10.1256 11.3464 17.0209 17.6141 17.7878 18.2547 18.6932 18.9490 19.5576 20.2315 20.4891 20.6276 21.8248 21.9117 22.0399 22.4593 22.6265 22.8396 23.1512 23.6561 24.5973 24.9814 25.6708 26.4180 26.8266 27.1509 27.2358 27.7055 27.9885 28.2539 28.6048 28.8408 28.9456 29.5210 29.9236 30.3078 30.4452 31.1631 31.3460 31.5895 32.2288 32.4494 32.7331 33.4844 33.6809 34.3505 35.3276 36.4802 38.6272 38.8412 41.6304 41.8671 42.3382 42.7232 42.9542 43.1741 43.6251 43.6626 43.7146 43.8685 43.9109 44.1536 44.1664 44.2071 44.4684 44.6661 45.1414 45.3658 45.6996 45.8872 46.2159 46.3198 46.9756 48.1006 48.1664 48.7558 49.2733 49.4469 52.7030 57.2328 60.7831 61.0329 61.2548 61.3587 62.8723 63.6931 64.7810 66.6139 68.1461 68.3786 68.4885 68.8163 69.9417 72.4339 74.5211 74.7905 77.9702 78.6718 84.0964 85.2272 85.7178 267.1531 683.4065 683.7107 686.7778 689.5859 692.9814 693.6921 886.5600 887.2888 895.5489 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 0.746343 -0.407001 -0.368286 -0.385947 -0.765372 0.521455 0.545858 0.465899 0.474209 0.472450 -0.857553 0.476517 -0.861915 0.515466 0.504736 0.514675 -0.827489 0.471843 -0.824936 0.462116 -0.829347 0.470496 0.485783 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 4.2537 9.4070 9.3683 9.3859 8.7654 0.4785 0.4541 0.5341 0.5258 0.5276 8.8576 0.5235 8.8619 0.4845 0.4953 0.4853 8.8275 0.5282 8.8249 0.5379 8.8293 0.5295 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 0.7463 -0.4070 -0.3683 -0.3859 -0.7654 0.5215 0.5459 0.4659 0.4742 0.4724 -0.8576 0.4765 -0.8619 0.5155 0.5047 0.5147 -0.8275 0.4718 -0.8249 0.4621 -0.8293 0.4705 0.4858 3.5900 1.0046 1.0453 1.0163 1.8695 0.7523 0.7029 0.7666 0.7650 0.7671 1.7283 0.7590 1.7509 0.7582 0.7691 0.7590 1.7456 0.7620 1.7363 0.7728 1.7402 0.7633 0.7488 3.5900 1.0046 1.0453 1.0163 1.8695 0.7523 0.7029 0.7666 0.7650 0.7671 1.7283 0.7590 1.7509 0.7582 0.7691 0.7590 1.7456 0.7620 1.7363 0.7728 1.7402 0.7633 0.7488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8113 0.9976 0.9536 0.7514 0.1499 0.3430 0.7351 0.5966 0.3504 0.7650 0.7489 0.7478 0.7546 0.5721 0.5357 0.5453 0.2195 0.1926 0.2121 0.7592 0.7631 0.7605 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 -0.007630173 -781.983390462516 0.02043 0.21327 0.23370 -2.12573 1.67562 -0.45011 4.09326 -3.71889 0.37437 0.63037 1.60227 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:.2763,.1647,-.5798;-.89,-.3516,-1.2097;.0699,1.4985,-.2976;.5676,-.5686,.5575;1.4111,-.0223,-1.525;-2.2631,-.0243,-.4902;2.5133,-.2758,-1.1981;3.6132,-3.4814,.4984;-2.0005,3.1257,-.1205;-1.2614,-.5484,2.4426;3.6104,-.6223,-.8567;4.1188,.069,-.418;-2.9822,.2991,.1181;-2.9987,1.3297,.0642;3.5461,-1.4212,-.2415;-2.7329,.0013,1.0686;-2.8982,2.802,.0086;-3.4796,3.3142,-.5608;3.2985,-2.6028,.7287;2.3826,-2.6939,1.0063;-2.2112,-.3937,2.4135;-2.6373,-1.0909,2.92;1.3055,.3324,-2.4137; 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 665.5444080684 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 1.874e-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 0.022 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:.2763,.1647,-.5798;-.89,-.3516,-1.2097;.0699,1.4985,-.2976;.5676,-.5686,.5575;1.4111,-.0223,-1.525;-2.2631,-.0243,-.4902;2.5133,-.2758,-1.1981;3.6132,-3.4814,.4984;-2.0005,3.1257,-.1205;-1.2614,-.5484,2.4426;3.6104,-.6223,-.8567;4.1188,.069,-.418;-2.9822,.2991,.1181;-2.9987,1.3297,.0642;3.5461,-1.4212,-.2415;-2.7329,.0013,1.0686;-2.8982,2.802,.0086;-3.4796,3.3142,-.5608;3.2985,-2.6028,.7287;2.3826,-2.6939,1.0063;-2.2112,-.3937,2.4135;-2.6373,-1.0909,2.92;1.3055,.3324,-2.4137; -782.04559525 665.54440807 -1447.59000332 -2396.65651851 949.06651519 -1559.38632742 777.34073217 2.00605251 45.999994947187 45.999994947187 91.999989894375 -49.271358843092 -4.187306869703 -53.458665712795 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 -685.5782 -685.2017 -684.9834 -535.8748 -535.2838 -535.0646 -535.0303 -534.9252 -534.8044 -195.9071 -39.3258 -38.1093 -37.8387 -36.3581 -35.7651 -35.0567 -34.8820 -34.8342 -34.5109 -21.9770 -21.7836 -21.6474 -21.2782 -21.2337 -20.8808 -20.8354 -20.6207 -19.7209 -18.9099 -18.7364 -17.8916 -17.4828 -16.7285 -16.5933 -16.5231 -16.3201 -16.0932 -15.8088 -15.7594 -15.5992 -15.0803 -14.9962 -14.9092 -14.7174 -14.5753 -14.5057 -1.0025 -0.7203 -0.3569 0.1091 0.6460 1.5702 1.7679 1.9316 1.9591 4.0710 4.2343 4.4728 4.6928 5.4294 5.8740 6.0746 6.9686 8.2423 9.1025 10.1251 11.3483 17.0292 17.6126 17.7880 18.2513 18.6911 18.9490 19.5615 20.2349 20.4896 20.6257 21.8249 21.9157 22.0439 22.4644 22.6313 22.8441 23.1491 23.6580 24.6027 24.9824 25.6767 26.4260 26.8302 27.1464 27.2369 27.7037 27.9908 28.2588 28.6067 28.8364 28.9388 29.5234 29.9279 30.3169 30.4466 31.1604 31.3410 31.5930 32.2310 32.4492 32.7247 33.4907 33.6613 34.3501 35.3222 36.4830 38.6223 38.8344 41.6274 41.8610 42.3398 42.7347 42.9489 43.1772 43.6286 43.6629 43.7118 43.8657 43.9104 44.1528 44.1691 44.2086 44.4696 44.6671 45.1396 45.3656 45.7009 45.8871 46.2121 46.3257 46.9800 48.1076 48.1647 48.7593 49.2823 49.4431 52.7058 57.1927 60.8151 61.0357 61.2600 61.3624 62.8775 63.6913 64.7960 66.5998 68.1505 68.3840 68.4963 68.8200 69.9290 72.4348 74.5176 74.8011 77.9501 78.6720 84.1167 85.2405 85.7050 267.1506 683.4038 683.7142 686.7797 689.5898 692.9871 693.6952 886.5651 887.2903 895.5576 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 0.746481 -0.406343 -0.368568 -0.385596 -0.766075 0.521629 0.545759 0.465858 0.474166 0.472450 -0.857514 0.476394 -0.861907 0.515529 0.504671 0.514681 -0.827449 0.471827 -0.824913 0.462088 -0.829246 0.470461 0.485616 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 4.2535 9.4063 9.3686 9.3856 8.7661 0.4784 0.4542 0.5341 0.5258 0.5276 8.8575 0.5236 8.8619 0.4845 0.4953 0.4853 8.8274 0.5282 8.8249 0.5379 8.8292 0.5295 0.5144 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 0.7465 -0.4063 -0.3686 -0.3856 -0.7661 0.5216 0.5458 0.4659 0.4742 0.4724 -0.8575 0.4764 -0.8619 0.5155 0.5047 0.5147 -0.8274 0.4718 -0.8249 0.4621 -0.8292 0.4705 0.4856 3.5899 1.0056 1.0449 1.0167 1.8686 0.7521 0.7030 0.7666 0.7649 0.7670 1.7283 0.7591 1.7510 0.7582 0.7692 0.7590 1.7456 0.7620 1.7364 0.7729 1.7403 0.7633 0.7490 3.5899 1.0056 1.0449 1.0167 1.8686 0.7521 0.7030 0.7666 0.7649 0.7670 1.7283 0.7591 1.7510 0.7582 0.7692 0.7590 1.7456 0.7620 1.7364 0.7729 1.7403 0.7633 0.7490 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8124 0.9973 0.9542 0.7498 0.1498 0.3434 0.7353 0.5965 0.3502 0.7650 0.7491 0.7479 0.7548 0.5722 0.5357 0.5453 0.2194 0.1925 0.2120 0.7593 0.7631 0.7606 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 -0.007631683 -781.983425182087 0.03135 0.19649 0.22784 -2.08371 1.64747 -0.43624 4.10343 -3.72451 0.37892 0.62112 1.57877 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:.2692,.1466,-.5848;-.8906,-.3689,-1.2205;.0608,1.479,-.294;.5619,-.5915,.5476;1.4111,-.0301,-1.5311;-2.2593,-.0301,-.4968;2.5116,-.2739,-1.1982;3.6147,-3.4796,.4951;-2.004,3.137,-.1234;-1.2581,-.5366,2.4547;3.6103,-.615,-.8498;4.109,.0771,-.4025;-2.9735,.2992,.1139;-2.9887,1.3296,.0598;3.5461,-1.4166,-.2382;-2.7219,.0049,1.0647;-2.8968,2.8028,.0121;-3.4888,3.3182,-.5434;3.2975,-2.6027,.7274;2.3798,-2.6971,.9976;-2.2075,-.3817,2.4158;-2.6374,-1.0776,2.9208;1.313,.3463,-2.4122; 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 665.7793391536 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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:.2692,.1466,-.5848;-.8906,-.3689,-1.2205;.0608,1.479,-.294;.5619,-.5915,.5476;1.4111,-.0301,-1.5311;-2.2593,-.0301,-.4968;2.5116,-.2739,-1.1982;3.6147,-3.4796,.4951;-2.004,3.137,-.1234;-1.2581,-.5366,2.4547;3.6103,-.615,-.8498;4.109,.0771,-.4025;-2.9735,.2992,.1139;-2.9887,1.3296,.0598;3.5461,-1.4166,-.2382;-2.7219,.0049,1.0647;-2.8968,2.8028,.0121;-3.4888,3.3182,-.5434;3.2975,-2.6027,.7274;2.3798,-2.6971,.9976;-2.2075,-.3817,2.4158;-2.6374,-1.0776,2.9208;1.313,.3463,-2.4122; -782.04563071 665.77933915 -1447.82496986 -2397.12219910 949.29722923 -1559.38694328 777.34131258 2.00605181 45.999988761059 45.999988761059 91.999977522118 -49.271202500367 -4.187273612529 -53.458476112896 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 -685.6036 -685.2142 -684.9887 -535.8872 -535.2616 -535.0652 -535.0357 -534.9094 -534.7925 -195.9159 -39.3488 -38.1340 -37.8460 -36.3665 -35.7454 -35.0604 -34.8880 -34.8188 -34.4901 -21.9761 -21.7825 -21.6345 -21.2736 -21.2104 -20.8782 -20.8359 -20.6052 -19.7271 -18.9237 -18.7472 -17.9021 -17.4721 -16.7353 -16.5941 -16.5342 -16.3341 -16.0977 -15.8141 -15.7633 -15.6067 -15.0861 -14.9848 -14.9121 -14.7233 -14.5624 -14.4965 -1.0010 -0.7125 -0.3634 0.1168 0.6565 1.5732 1.7625 1.9305 1.9544 4.0709 4.2452 4.4549 4.7021 5.4217 5.8638 6.0776 6.9878 8.1739 9.1216 10.1266 11.3526 17.0700 17.6044 17.7945 18.2454 18.6861 18.9504 19.5755 20.2474 20.4848 20.6241 21.8203 21.9200 22.0526 22.4793 22.6501 22.8587 23.1397 23.6613 24.6248 24.9827 25.6960 26.4537 26.8436 27.1297 27.2443 27.6993 28.0001 28.2680 28.6129 28.8154 28.9133 29.5320 29.9489 30.3518 30.4506 31.1511 31.3230 31.6059 32.2417 32.4502 32.6734 33.5106 33.5786 34.3438 35.2988 36.5012 38.5877 38.7845 41.6257 41.8449 42.3477 42.7791 42.9189 43.2023 43.6355 43.6703 43.7024 43.8556 43.9087 44.1492 44.1829 44.2211 44.4663 44.6664 45.1319 45.3592 45.7079 45.8896 46.2029 46.3521 47.0002 48.1330 48.1661 48.7752 49.3179 49.4469 52.7192 57.0510 60.9277 61.0493 61.2728 61.3696 62.8789 63.6893 64.8256 66.5469 68.1477 68.3977 68.5159 68.8232 69.8839 72.4299 74.4693 74.8421 77.8841 78.6417 84.2001 85.2616 85.6769 267.1412 683.3867 683.7247 686.7863 689.5999 693.0059 693.7147 886.5928 887.2917 895.5954 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 0.746656 -0.403857 -0.369624 -0.384549 -0.767866 0.522394 0.545284 0.465712 0.473982 0.472444 -0.857543 0.475840 -0.862004 0.515772 0.504353 0.514753 -0.827256 0.471828 -0.824924 0.461966 -0.828807 0.470332 0.485116 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 4.2533 9.4039 9.3696 9.3845 8.7679 0.4776 0.4547 0.5343 0.5260 0.5276 8.8575 0.5242 8.8620 0.4842 0.4956 0.4852 8.8273 0.5282 8.8249 0.5380 8.8288 0.5297 0.5149 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 0.7467 -0.4039 -0.3696 -0.3845 -0.7679 0.5224 0.5453 0.4657 0.4740 0.4724 -0.8575 0.4758 -0.8620 0.5158 0.5044 0.5148 -0.8273 0.4718 -0.8249 0.4620 -0.8288 0.4703 0.4851 3.5901 1.0093 1.0435 1.0181 1.8664 0.7512 0.7035 0.7668 0.7648 0.7668 1.7280 0.7596 1.7510 0.7580 0.7695 0.7590 1.7456 0.7620 1.7363 0.7731 1.7409 0.7633 0.7494 3.5901 1.0093 1.0435 1.0181 1.8664 0.7512 0.7035 0.7668 0.7648 0.7668 1.7280 0.7596 1.7510 0.7580 0.7695 0.7590 1.7456 0.7620 1.7363 0.7731 1.7409 0.7633 0.7494 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8164 0.9962 0.9560 0.7446 0.1495 0.3457 0.7359 0.5960 0.3486 0.7652 0.7497 0.7483 0.7553 0.5729 0.5357 0.5453 0.2190 0.1923 0.2119 0.7593 0.7631 0.7607 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 -0.007636537 -781.983462638142 0.06814 0.13401 0.20215 -1.90052 1.52683 -0.37369 4.15949 -3.75732 0.40217 0.58502 1.48701 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:.2698,.1443,-.5865;-.8908,-.3698,-1.2219;.0624,1.4768,-.2957;.5622,-.5945,.5458;1.4109,-.0331,-1.533;-2.2596,-.0306,-.4974;2.5109,-.2746,-1.1988;3.6157,-3.4796,.4944;-2.0053,3.1385,-.1238;-1.2573,-.5346,2.4558;3.6105,-.6133,-.8474;4.1067,.0793,-.3977;-2.9729,.2992,.1138;-2.9881,1.3295,.0592;3.5466,-1.416,-.2373;-2.7207,.0056,1.0647;-2.8973,2.8028,.0129;-3.4916,3.3185,-.5401;3.2971,-2.6032,.7274;2.3786,-2.6988,.9948;-2.2066,-.3798,2.416;-2.6371,-1.075,2.9215;1.3143,.3477,-2.4121; 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 665.7753152741 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 0.055 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 0.103 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:.2698,.1443,-.5865;-.8908,-.3698,-1.2219;.0624,1.4768,-.2957;.5622,-.5945,.5458;1.4109,-.0331,-1.533;-2.2596,-.0306,-.4974;2.5109,-.2746,-1.1988;3.6157,-3.4796,.4944;-2.0053,3.1385,-.1238;-1.2573,-.5346,2.4558;3.6105,-.6133,-.8474;4.1067,.0793,-.3977;-2.9729,.2992,.1138;-2.9881,1.3295,.0592;3.5466,-1.416,-.2373;-2.7207,.0056,1.0647;-2.8973,2.8028,.0129;-3.4916,3.3185,-.5401;3.2971,-2.6032,.7274;2.3786,-2.6988,.9948;-2.2066,-.3798,2.416;-2.6371,-1.075,2.9215;1.3143,.3477,-2.4121; -782.04563415 665.77531527 -1447.82094942 -2397.11571012 949.29476070 -1559.38723877 777.34160463 2.00605143 45.999988117609 45.999988117609 91.999976235218 -49.271227442427 -4.187267379302 -53.458494821729 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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-17.4701 -16.7353 -16.5923 -16.5333 -16.3353 -16.0970 -15.8142 -15.7622 -15.6045 -15.0857 -14.9846 -14.9138 -14.7254 -14.5594 -14.5004 -1.0015 -0.7118 -0.3650 0.1169 0.6561 1.5732 1.7611 1.9302 1.9542 4.0691 4.2461 4.4550 4.7022 5.4216 5.8637 6.0764 6.9844 8.1768 9.1188 10.1249 11.3524 17.0743 17.6039 17.7955 18.2472 18.6874 18.9508 19.5785 20.2476 20.4850 20.6263 21.8178 21.9158 22.0506 22.4791 22.6538 22.8582 23.1371 23.6620 24.6281 24.9822 25.6968 26.4533 26.8457 27.1289 27.2461 27.6990 28.0020 28.2659 28.6119 28.8126 28.9141 29.5305 29.9500 30.3537 30.4484 31.1508 31.3231 31.6082 32.2434 32.4532 32.6619 33.5092 33.5678 34.3403 35.2956 36.5091 38.5794 38.7740 41.6274 41.8484 42.3498 42.7858 42.9117 43.2093 43.6358 43.6685 43.7013 43.8540 43.9060 44.1491 44.1852 44.2246 44.4637 44.6648 45.1307 45.3589 45.7080 45.8912 46.1914 46.3551 47.0000 48.1367 48.1663 48.7749 49.3184 49.4503 52.7190 57.0617 60.9458 61.0572 61.2741 61.3713 62.8608 63.6899 64.8188 66.5423 68.1459 68.3966 68.5179 68.8238 69.8836 72.4228 74.4601 74.8508 77.8924 78.6244 84.1953 85.2563 85.6841 267.1424 683.3823 683.7248 686.7847 689.5955 693.0095 693.7103 886.5970 887.2902 895.5947 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 0.746388 -0.403828 -0.369634 -0.384612 -0.767510 0.522395 0.545304 0.465646 0.474000 0.472490 -0.857659 0.475780 -0.861919 0.515744 0.504267 0.514766 -0.827315 0.471893 -0.824894 0.461924 -0.828843 0.470370 0.485246 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 4.2536 9.4038 9.3696 9.3846 8.7675 0.4776 0.4547 0.5344 0.5260 0.5275 8.8577 0.5242 8.8619 0.4843 0.4957 0.4852 8.8273 0.5281 8.8249 0.5381 8.8288 0.5296 0.5148 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 0.7464 -0.4038 -0.3696 -0.3846 -0.7675 0.5224 0.5453 0.4656 0.4740 0.4725 -0.8577 0.4758 -0.8619 0.5157 0.5043 0.5148 -0.8273 0.4719 -0.8249 0.4619 -0.8288 0.4704 0.4852 3.5905 1.0093 1.0434 1.0181 1.8670 0.7513 0.7035 0.7668 0.7647 0.7667 1.7278 0.7596 1.7511 0.7580 0.7696 0.7589 1.7455 0.7619 1.7363 0.7731 1.7408 0.7633 0.7493 3.5905 1.0093 1.0434 1.0181 1.8670 0.7513 0.7035 0.7668 0.7647 0.7667 1.7278 0.7596 1.7511 0.7580 0.7696 0.7589 1.7455 0.7619 1.7363 0.7731 1.7408 0.7633 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 0.8165 0.9963 0.9560 0.7448 0.1495 0.3462 0.7358 0.5960 0.3481 0.7652 0.7498 0.7484 0.7553 0.5731 0.5358 0.5453 0.2189 0.1922 0.2119 0.7592 0.7631 0.7607 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 -0.007636136 -781.983469620540 0.06161 0.13427 0.19588 -1.87891 1.51507 -0.36383 4.17418 -3.76852 0.40567 0.57906 1.47184 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:.2748,.1258,-.6018;-.8939,-.3763,-1.2338;.0789,1.4602,-.314;.5637,-.6164,.5302;1.4101,-.0628,-1.5488;-2.2614,-.032,-.5031;2.5037,-.2796,-1.1967;3.6241,-3.4812,.4861;-2.0179,3.1516,-.1282;-1.2496,-.5185,2.4635;3.6122,-.5988,-.8257;4.0875,.0991,-.3597;-2.9689,.2991,.1137;-2.985,1.3291,.0588;3.5512,-1.4066,-.2235;-2.711,.0084,1.064;-2.9036,2.8031,.0181;-3.5164,3.3202,-.5129;3.2926,-2.6107,.7249;2.3683,-2.7169,.9688;-2.1985,-.3634,2.4178;-2.6326,-1.0524,2.9291;1.3301,.3584,-2.412; 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 665.6423841972 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 1.874e-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 0.025 sec Total time needed 0.032 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:.2748,.1258,-.6018;-.8939,-.3763,-1.2338;.0789,1.4602,-.314;.5637,-.6164,.5302;1.4101,-.0628,-1.5488;-2.2614,-.032,-.5031;2.5037,-.2796,-1.1967;3.6241,-3.4812,.4861;-2.0179,3.1516,-.1282;-1.2496,-.5185,2.4635;3.6122,-.5988,-.8257;4.0875,.0991,-.3597;-2.9689,.2991,.1137;-2.985,1.3291,.0588;3.5512,-1.4066,-.2235;-2.711,.0084,1.064;-2.9036,2.8031,.0181;-3.5164,3.3202,-.5129;3.2926,-2.6107,.7249;2.3683,-2.7169,.9688;-2.1985,-.3634,2.4178;-2.6326,-1.0524,2.9291;1.3301,.3584,-2.412; -782.04562805 665.64238420 -1447.68801225 -2396.85679232 949.16878007 -1559.38351648 777.33788843 2.00605623 45.999984296824 45.999984296824 91.999968593648 -49.270623585128 -4.187136677313 -53.457760262441 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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-17.4491 -16.7347 -16.5827 -16.5233 -16.3491 -16.0956 -15.8207 -15.7541 -15.5915 -15.0849 -14.9840 -14.9252 -14.7392 -14.5494 -14.5039 -1.0080 -0.7067 -0.3802 0.1115 0.6481 1.5723 1.7451 1.9244 1.9569 4.0539 4.2432 4.4546 4.7045 5.4162 5.8585 6.0690 6.9793 8.1897 9.0970 10.1103 11.3473 17.1071 17.6033 17.8156 18.2699 18.7031 18.9536 19.6053 20.2466 20.4851 20.6450 21.7966 21.8789 22.0341 22.4814 22.6817 22.8528 23.1155 23.6656 24.6509 24.9669 25.7000 26.4495 26.8639 27.1268 27.2658 27.6977 28.0093 28.2342 28.6178 28.7970 28.9262 29.5169 29.9521 30.3652 30.4280 31.1462 31.3190 31.6243 32.2560 32.4646 32.5577 33.4675 33.5199 34.3033 35.2670 36.5881 38.4398 38.7235 41.6405 41.8628 42.3555 42.7316 42.9179 43.2923 43.6099 43.6422 43.7588 43.8528 43.8964 44.1496 44.2059 44.2608 44.4591 44.6537 45.1208 45.3450 45.7052 45.9099 46.0820 46.3708 47.0065 48.1410 48.2032 48.7693 49.3229 49.4735 52.7020 57.1401 60.9950 61.2305 61.2879 61.4070 62.6640 63.7049 64.8188 66.4893 68.1148 68.3842 68.5338 68.8302 69.8458 72.3359 74.3924 74.9123 77.9302 78.4723 84.1578 85.2170 85.7268 267.1311 683.3505 683.7273 686.7733 689.5664 693.0227 693.7249 886.6187 887.2738 895.5831 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 0.744166 -0.403841 -0.369557 -0.385253 -0.763428 0.522712 0.545067 0.465213 0.474051 0.472767 -0.858202 0.474925 -0.861943 0.515776 0.503481 0.514882 -0.827642 0.472337 -0.824932 0.461535 -0.828802 0.470588 0.486102 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 4.2558 9.4038 9.3696 9.3853 8.7634 0.4773 0.4549 0.5348 0.5259 0.5272 8.8582 0.5251 8.8619 0.4842 0.4965 0.4851 8.8276 0.5277 8.8249 0.5385 8.8288 0.5294 0.5139 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 0.7442 -0.4038 -0.3696 -0.3853 -0.7634 0.5227 0.5451 0.4652 0.4741 0.4728 -0.8582 0.4749 -0.8619 0.5158 0.5035 0.5149 -0.8276 0.4723 -0.8249 0.4615 -0.8288 0.4706 0.4861 3.5938 1.0090 1.0433 1.0172 1.8733 0.7511 0.7036 0.7672 0.7642 0.7663 1.7270 0.7604 1.7508 0.7579 0.7703 0.7587 1.7447 0.7616 1.7356 0.7735 1.7411 0.7631 0.7484 3.5938 1.0090 1.0433 1.0172 1.8733 0.7511 0.7036 0.7672 0.7642 0.7663 1.7270 0.7604 1.7508 0.7579 0.7703 0.7587 1.7447 0.7616 1.7356 0.7735 1.7411 0.7631 0.7484 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8169 0.9976 0.9552 0.7468 0.1493 0.3509 0.7352 0.5960 0.3436 0.7656 0.7506 0.7485 0.7560 0.5751 0.5364 0.5447 0.2182 0.1909 0.2123 0.7587 0.7632 0.7605 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 -0.007631262 -781.983492193618 0.00595 0.13720 0.14314 -1.70458 1.42846 -0.27611 4.31690 -3.87344 0.44346 0.54165 1.37677 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:.2751,.1274,-.6021;-.894,-.3752,-1.2328;.0808,1.4623,-.3157;.5638,-.6134,.5306;1.4103,-.0641,-1.5499;-2.2604,-.0321,-.5014;2.5037,-.2795,-1.198;3.6248,-3.4816,.4861;-2.0193,3.1518,-.1288;-1.2486,-.5204,2.4614;3.6116,-.5981,-.824;4.0854,.0993,-.3566;-2.9688,.299,.1143;-2.9858,1.3289,.0579;3.5503,-1.4069,-.2233;-2.7111,.0096,1.0652;-2.9047,2.8031,.0179;-3.5173,3.3199,-.5131;3.2921,-2.6118,.7249;2.3679,-2.7193,.9673;-2.1974,-.364,2.4178;-2.6312,-1.0525,2.9298;1.331,.3569,-2.4126; 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 665.6281793396 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 0.007 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 0.020 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 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:.2751,.1274,-.6021;-.894,-.3752,-1.2328;.0808,1.4623,-.3157;.5638,-.6134,.5306;1.4103,-.0641,-1.5499;-2.2604,-.0321,-.5014;2.5037,-.2795,-1.198;3.6248,-3.4816,.4861;-2.0193,3.1518,-.1288;-1.2486,-.5204,2.4614;3.6116,-.5981,-.824;4.0854,.0993,-.3566;-2.9688,.299,.1143;-2.9858,1.3289,.0579;3.5503,-1.4069,-.2233;-2.7111,.0096,1.0652;-2.9047,2.8031,.0179;-3.5173,3.3199,-.5131;3.2921,-2.6118,.7249;2.3679,-2.7193,.9673;-2.1974,-.364,2.4178;-2.6312,-1.0525,2.9298;1.331,.3569,-2.4126; -782.04561582 665.62817934 -1447.67379516 -2396.82257196 949.14877679 -1559.38739167 777.34177585 2.00605119 45.999984334672 45.999984334672 91.999968669344 -49.271087450445 -4.187161690989 -53.458249141433 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 -685.5828 -685.2171 -685.0014 -535.8883 -535.2133 -535.0787 -535.0525 -534.9818 -534.7540 -195.9203 -39.3428 -38.1223 -37.8576 -36.3729 -35.7096 -35.0738 -34.9011 -34.8218 -34.4956 -21.9818 -21.7868 -21.6466 -21.2916 -21.1542 -20.8951 -20.8667 -20.5667 -19.7240 -18.9232 -18.7444 -17.9040 -17.4501 -16.7369 -16.5844 -16.5264 -16.3519 -16.0963 -15.8229 -15.7559 -15.5928 -15.0874 -14.9845 -14.9265 -14.7403 -14.5516 -14.5049 -1.0074 -0.7046 -0.3795 0.1154 0.6541 1.5728 1.7454 1.9259 1.9586 4.0530 4.2444 4.4517 4.7030 5.4147 5.8603 6.0706 6.9767 8.1784 9.0969 10.1035 11.3444 17.0992 17.6048 17.8167 18.2680 18.7026 18.9513 19.6061 20.2442 20.4859 20.6490 21.7977 21.8842 22.0353 22.4861 22.6847 22.8543 23.1147 23.6678 24.6540 24.9721 25.6996 26.4503 26.8636 27.1307 27.2637 27.6981 28.0090 28.2366 28.6179 28.7977 28.9260 29.5150 29.9474 30.3617 30.4265 31.1455 31.3200 31.6208 32.2500 32.4601 32.5559 33.4625 33.5217 34.3035 35.2703 36.5950 38.4242 38.7319 41.6348 41.8570 42.3537 42.7275 42.9189 43.2916 43.6081 43.6413 43.7583 43.8533 43.8960 44.1475 44.2061 44.2594 44.4586 44.6526 45.1201 45.3422 45.7016 45.9093 46.0729 46.3640 47.0087 48.1425 48.2050 48.7659 49.3292 49.4696 52.6926 57.1136 60.9970 61.2382 61.2958 61.4124 62.6610 63.7063 64.8310 66.4769 68.1226 68.3828 68.5450 68.8384 69.8472 72.3361 74.4134 74.9044 77.9121 78.4801 84.1612 85.2203 85.7152 267.1178 683.3537 683.7261 686.7710 689.5649 693.0221 693.7175 886.6167 887.2742 895.5803 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 0.744460 -0.403722 -0.369481 -0.385067 -0.763741 0.522711 0.545060 0.465181 0.474029 0.472760 -0.858362 0.474943 -0.861974 0.515726 0.503480 0.514894 -0.827602 0.472313 -0.824882 0.461477 -0.828869 0.470620 0.486047 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 4.2555 9.4037 9.3695 9.3851 8.7637 0.4773 0.4549 0.5348 0.5260 0.5272 8.8584 0.5251 8.8620 0.4843 0.4965 0.4851 8.8276 0.5277 8.8249 0.5385 8.8289 0.5294 0.5140 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 0.7445 -0.4037 -0.3695 -0.3851 -0.7637 0.5227 0.5451 0.4652 0.4740 0.4728 -0.8584 0.4749 -0.8620 0.5157 0.5035 0.5149 -0.8276 0.4723 -0.8249 0.4615 -0.8289 0.4706 0.4860 3.5934 1.0092 1.0435 1.0174 1.8730 0.7511 0.7036 0.7672 0.7642 0.7663 1.7267 0.7603 1.7508 0.7579 0.7703 0.7587 1.7448 0.7616 1.7357 0.7735 1.7410 0.7631 0.7484 3.5934 1.0092 1.0435 1.0174 1.8730 0.7511 0.7036 0.7672 0.7642 0.7663 1.7267 0.7603 1.7508 0.7579 0.7703 0.7587 1.7448 0.7616 1.7357 0.7735 1.7410 0.7631 0.7484 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8169 0.9977 0.9555 0.7460 0.1494 0.3514 0.7353 0.5959 0.3432 0.7656 0.7507 0.7485 0.7560 0.5752 0.5365 0.5447 0.2182 0.1908 0.2123 0.7588 0.7634 0.7604 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 -0.007630953 -781.983500706362 0.00092 0.13915 0.14007 -1.72145 1.44119 -0.28026 4.31705 -3.87500 0.44206 0.54183 1.37721 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:.2755,.128,-.6083;-.8958,-.3732,-1.2337;.0921,1.4662,-.329;.562,-.607,.5276;1.4107,-.0788,-1.5593;-2.256,-.0303,-.4982;2.5002,-.2797,-1.1986;3.6322,-3.484,.4842;-2.029,3.1583,-.1369;-1.2401,-.524,2.4547;3.6089,-.5908,-.81;4.0698,.1059,-.3311;-2.9661,.299,.117;-2.9873,1.3284,.0601;3.5473,-1.405,-.2176;-2.7068,.0106,1.0682;-2.9104,2.8036,.0174;-3.5298,3.3189,-.5069;3.288,-2.6193,.7234;2.3621,-2.7383,.9518;-2.1882,-.3609,2.4185;-2.6224,-1.0443,2.9367;1.3416,.3559,-2.4153; 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 665.5495413927 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.311 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:.2755,.128,-.6083;-.8958,-.3732,-1.2337;.0921,1.4662,-.329;.562,-.607,.5276;1.4107,-.0788,-1.5593;-2.256,-.0303,-.4982;2.5002,-.2797,-1.1986;3.6322,-3.484,.4842;-2.029,3.1583,-.1369;-1.2401,-.524,2.4547;3.6089,-.5908,-.81;4.0698,.1059,-.3311;-2.9661,.299,.117;-2.9873,1.3284,.0601;3.5473,-1.405,-.2176;-2.7068,.0106,1.0682;-2.9104,2.8036,.0174;-3.5298,3.3189,-.5069;3.288,-2.6193,.7234;2.3621,-2.7383,.9518;-2.1882,-.3609,2.4185;-2.6224,-1.0443,2.9367;1.3416,.3559,-2.4153; -782.04557106 665.54954139 -1447.59511245 -2396.64429989 949.04918743 -1559.39105488 777.34548382 2.00604633 45.999983807812 45.999983807812 91.999967615623 -49.271410649207 -4.187126757221 -53.458537406428 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 -685.6071 -685.2312 -685.0185 -535.8922 -535.1835 -535.0844 -535.0554 -534.9961 -534.7392 -195.9418 -39.3654 -38.1463 -37.8740 -36.3758 -35.6985 -35.0808 -34.9079 -34.8224 -34.4926 -21.9881 -21.7929 -21.6445 -21.2861 -21.1364 -20.8992 -20.8680 -20.5573 -19.7345 -18.9408 -18.7574 -17.9149 -17.4437 -16.7461 -16.5917 -16.5380 -16.3715 -16.0983 -15.8377 -15.7607 -15.5985 -15.1013 -14.9835 -14.9328 -14.7455 -14.5589 -14.4968 -1.0090 -0.6978 -0.3836 0.1221 0.6692 1.5733 1.7383 1.9288 1.9637 4.0454 4.2429 4.4383 4.6985 5.3999 5.8612 6.0790 6.9798 8.1118 9.0983 10.0771 11.3352 17.0762 17.6144 17.8400 18.2716 18.7053 18.9417 19.6134 20.2367 20.4844 20.6716 21.7933 21.8943 22.0325 22.5028 22.7007 22.8590 23.1050 23.6753 24.6744 24.9788 25.7009 26.4539 26.8676 27.1402 27.2627 27.6974 28.0089 28.2344 28.6226 28.7901 28.9323 29.5040 29.9246 30.3424 30.4167 31.1412 31.3174 31.6086 32.2250 32.4362 32.5194 33.4225 33.5321 34.2932 35.2782 36.6487 38.2841 38.7598 41.6185 41.8325 42.3438 42.6645 42.9458 43.3280 43.5939 43.6404 43.7781 43.8608 43.9117 44.1407 44.2203 44.2690 44.4623 44.6486 45.1149 45.3282 45.6886 45.9156 46.0118 46.3440 47.0258 48.1381 48.2452 48.7530 49.3614 49.4557 52.6445 56.9797 60.9963 61.2943 61.3191 61.4860 62.5852 63.7308 64.8728 66.4020 68.1260 68.3713 68.5769 68.8750 69.8060 72.2972 74.4863 74.8892 77.8066 78.4503 84.1917 85.2298 85.6769 267.0532 683.3590 683.7212 686.7587 689.5493 693.0215 693.7168 886.6242 887.2731 895.5785 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 0.745024 -0.402558 -0.369126 -0.384121 -0.764480 0.522987 0.544684 0.464893 0.473894 0.472738 -0.858712 0.474555 -0.862303 0.515790 0.503072 0.514825 -0.827563 0.472289 -0.824639 0.461062 -0.828923 0.470712 0.485899 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 4.2550 9.4026 9.3691 9.3841 8.7645 0.4770 0.4553 0.5351 0.5261 0.5273 8.8587 0.5254 8.8623 0.4842 0.4969 0.4852 8.8276 0.5277 8.8246 0.5389 8.8289 0.5293 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 0.7450 -0.4026 -0.3691 -0.3841 -0.7645 0.5230 0.5447 0.4649 0.4739 0.4727 -0.8587 0.4746 -0.8623 0.5158 0.5031 0.5148 -0.8276 0.4723 -0.8246 0.4611 -0.8289 0.4707 0.4859 3.5927 1.0108 1.0443 1.0186 1.8726 0.7507 0.7040 0.7674 0.7641 0.7665 1.7259 0.7606 1.7504 0.7579 0.7708 0.7587 1.7447 0.7616 1.7356 0.7737 1.7410 0.7630 0.7485 3.5927 1.0108 1.0443 1.0186 1.8726 0.7507 0.7040 0.7674 0.7641 0.7665 1.7259 0.7606 1.7504 0.7579 0.7708 0.7587 1.7447 0.7616 1.7356 0.7737 1.7410 0.7630 0.7485 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8180 0.9989 0.9568 0.7415 0.1498 0.3549 0.7356 0.5951 0.3403 0.7659 0.7511 0.7482 0.7564 0.5767 0.5370 0.5444 0.2177 0.1899 0.2126 0.7589 0.7640 0.7604 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 -0.007628927 -781.983520177504 -0.02063 0.13334 0.11272 -1.73770 1.46560 -0.27211 4.36741 -3.91455 0.45285 0.54020 1.37309 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:.2753,.1265,-.6117;-.8972,-.3724,-1.2362;.0956,1.4652,-.3352;.561,-.608,.5246;1.4101,-.0845,-1.5629;-2.2553,-.0303,-.4976;2.4972,-.2803,-1.1961;3.6369,-3.4856,.4831;-2.0332,3.1617,-.1408;-1.2351,-.5244,2.4532;3.6079,-.5875,-.8034;4.0632,.1104,-.3204;-2.9645,.2996,.1186;-2.9868,1.3287,.0597;3.5467,-1.4019,-.2119;-2.7037,.013,1.0701;-2.9131,2.8046,.0172;-3.5363,3.3185,-.504;3.2855,-2.6234,.7219;2.3587,-2.7488,.9445;-2.1828,-.3591,2.419;-2.6175,-1.0405,2.9396;1.3458,.3579,-2.4162; 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 665.5347001636 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.067 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:.2753,.1265,-.6117;-.8972,-.3724,-1.2362;.0956,1.4652,-.3352;.561,-.608,.5246;1.4101,-.0845,-1.5629;-2.2553,-.0303,-.4976;2.4972,-.2803,-1.1961;3.6369,-3.4856,.4831;-2.0332,3.1617,-.1408;-1.2351,-.5244,2.4532;3.6079,-.5875,-.8034;4.0632,.1104,-.3204;-2.9645,.2996,.1186;-2.9868,1.3287,.0597;3.5467,-1.4019,-.2119;-2.7037,.013,1.0701;-2.9131,2.8046,.0172;-3.5363,3.3185,-.504;3.2855,-2.6234,.7219;2.3587,-2.7488,.9445;-2.1828,-.3591,2.419;-2.6175,-1.0405,2.9396;1.3458,.3579,-2.4162; -782.04558921 665.53470016 -1447.58028937 -2396.61506469 949.03477532 -1559.38969888 777.34410967 2.00604813 45.999983131318 45.999983131318 91.999966262636 -49.271067134593 -4.187076375182 -53.458143509775 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 -685.6108 -685.2362 -685.0229 -535.8933 -535.1790 -535.0852 -535.0588 -535.0066 -534.7319 -195.9427 -39.3713 -38.1511 -37.8814 -36.3762 -35.6911 -35.0813 -34.9084 -34.8171 -34.4869 -21.9873 -21.7954 -21.6404 -21.2848 -21.1232 -20.9004 -20.8692 -20.5465 -19.7361 -18.9448 -18.7618 -17.9158 -17.4391 -16.7474 -16.5938 -16.5382 -16.3781 -16.0984 -15.8427 -15.7612 -15.6004 -15.1051 -14.9838 -14.9343 -14.7471 -14.5613 -14.4883 -1.0106 -0.6981 -0.3866 0.1177 0.6648 1.5741 1.7338 1.9270 1.9647 4.0407 4.2408 4.4374 4.6968 5.3971 5.8617 6.0766 6.9838 8.1019 9.0960 10.0768 11.3383 17.0740 17.6202 17.8530 18.2771 18.7109 18.9419 19.6171 20.2376 20.4852 20.6800 21.7894 21.8887 22.0277 22.5032 22.7011 22.8582 23.1006 23.6743 24.6789 24.9761 25.7019 26.4536 26.8696 27.1441 27.2645 27.6968 28.0095 28.2205 28.6238 28.7880 28.9358 29.4984 29.9231 30.3365 30.4106 31.1413 31.3151 31.6084 32.2170 32.4247 32.4996 33.4040 33.5339 34.2876 35.2825 36.6704 38.2310 38.7636 41.6259 41.8339 42.3399 42.6315 42.9571 43.3519 43.5910 43.6425 43.7866 43.8640 43.9263 44.1408 44.2273 44.2804 44.4676 44.6422 45.1135 45.3281 45.6857 45.9157 45.9956 46.3479 47.0269 48.1376 48.2575 48.7513 49.3645 49.4630 52.6333 56.9635 60.9946 61.3019 61.3192 61.5301 62.5517 63.7502 64.8761 66.3883 68.1177 68.3677 68.5735 68.8785 69.7860 72.2715 74.4863 74.8854 77.7817 78.4222 84.1998 85.2260 85.6909 267.0484 683.3554 683.7147 686.7539 689.5388 693.0207 693.7291 886.6340 887.2730 895.5855 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 0.744531 -0.402282 -0.368722 -0.384032 -0.764080 0.523108 0.544576 0.464829 0.473852 0.472754 -0.858727 0.474311 -0.862360 0.515722 0.502916 0.514918 -0.827532 0.472315 -0.824788 0.460945 -0.829021 0.470757 0.486011 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 4.2555 9.4023 9.3687 9.3840 8.7641 0.4769 0.4554 0.5352 0.5261 0.5272 8.8587 0.5257 8.8624 0.4843 0.4971 0.4851 8.8275 0.5277 8.8248 0.5391 8.8290 0.5292 0.5140 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 0.7445 -0.4023 -0.3687 -0.3840 -0.7641 0.5231 0.5446 0.4648 0.4739 0.4728 -0.8587 0.4743 -0.8624 0.5157 0.5029 0.5149 -0.8275 0.4723 -0.8248 0.4609 -0.8290 0.4708 0.4860 3.5935 1.0111 1.0448 1.0188 1.8733 0.7505 0.7041 0.7675 0.7640 0.7665 1.7259 0.7608 1.7503 0.7580 0.7710 0.7586 1.7446 0.7616 1.7351 0.7737 1.7409 0.7630 0.7484 3.5935 1.0111 1.0448 1.0188 1.8733 0.7505 0.7041 0.7675 0.7640 0.7665 1.7259 0.7608 1.7503 0.7580 0.7710 0.7586 1.7446 0.7616 1.7351 0.7737 1.7409 0.7630 0.7484 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8183 0.9997 0.9569 0.7409 0.1499 0.3563 0.7356 0.5949 0.3391 0.7660 0.7513 0.7481 0.7566 0.5775 0.5372 0.5442 0.2176 0.1893 0.2127 0.7588 0.7642 0.7603 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 -0.007627837 -781.983526258239 -0.02355 0.12763 0.10408 -1.72569 1.46424 -0.26145 4.40181 -3.94072 0.46109 0.54018 1.37302 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:.2742,.1302,-.611;-.8979,-.369,-1.2361;.0933,1.4683,-.3361;.5603,-.6043,.5253;1.4094,-.0796,-1.5612;-2.2558,-.0263,-.4979;2.4952,-.2796,-1.1934;3.6396,-3.4877,.4839;-2.0336,3.1614,-.144;-1.231,-.5274,2.45;3.606,-.5885,-.8024;4.0621,.1094,-.3192;-2.9644,.3008,.1208;-2.9875,1.3299,.0651;3.5446,-1.402,-.2103;-2.7026,.0099,1.0705;-2.9143,2.8062,.0141;-3.5358,3.3166,-.5124;3.2845,-2.6265,.7209;2.359,-2.7552,.9461;-2.1788,-.3618,2.4189;-2.6122,-1.0434,2.9404;1.3441,.3576,-2.4169; 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 665.5929852908 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 1.872e-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 0.188 sec Total time needed 0.195 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:.2742,.1302,-.611;-.8979,-.369,-1.2361;.0933,1.4683,-.3361;.5603,-.6043,.5253;1.4094,-.0796,-1.5612;-2.2558,-.0263,-.4979;2.4952,-.2796,-1.1934;3.6396,-3.4877,.4839;-2.0336,3.1614,-.144;-1.231,-.5274,2.45;3.606,-.5885,-.8024;4.0621,.1094,-.3192;-2.9644,.3008,.1208;-2.9875,1.3299,.0651;3.5446,-1.402,-.2103;-2.7026,.0099,1.0705;-2.9143,2.8062,.0141;-3.5358,3.3166,-.5124;3.2845,-2.6265,.7209;2.359,-2.7552,.9461;-2.1788,-.3618,2.4189;-2.6122,-1.0434,2.9404;1.3441,.3576,-2.4169; -782.04562464 665.59298529 -1447.63860993 -2396.73060530 949.09199537 -1559.39115116 777.34552653 2.00604634 45.999983755708 45.999983755708 91.999967511416 -49.271320778692 -4.187114848031 -53.458435626723 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 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-16.7463 -16.5933 -16.5386 -16.3775 -16.0981 -15.8419 -15.7633 -15.6024 -15.1060 -14.9836 -14.9317 -14.7435 -14.5612 -14.4878 -1.0086 -0.6982 -0.3840 0.1172 0.6629 1.5766 1.7374 1.9274 1.9660 4.0405 4.2421 4.4399 4.6973 5.3997 5.8615 6.0747 6.9895 8.1104 9.0948 10.0895 11.3467 17.0677 17.6272 17.8515 18.2813 18.7144 18.9436 19.6147 20.2427 20.4897 20.6826 21.7906 21.8909 22.0272 22.5032 22.6941 22.8541 23.1047 23.6734 24.6821 24.9776 25.7032 26.4507 26.8711 27.1465 27.2632 27.6994 28.0147 28.2182 28.6224 28.7906 28.9408 29.4952 29.9182 30.3256 30.4125 31.1432 31.3100 31.6059 32.2070 32.4187 32.5123 33.4038 33.5424 34.2941 35.2963 36.6693 38.2658 38.7617 41.6378 41.8430 42.3391 42.6408 42.9566 43.3452 43.5967 43.6456 43.7870 43.8660 43.9240 44.1424 44.2249 44.2822 44.4649 44.6409 45.1164 45.3378 45.6852 45.9112 46.0175 46.3527 47.0257 48.1453 48.2548 48.7585 49.3599 49.4650 52.6398 56.9776 60.9984 61.2996 61.3217 61.4965 62.5844 63.7616 64.8692 66.4075 68.1240 68.3721 68.5742 68.8742 69.8112 72.2777 74.4874 74.8694 77.7968 78.4398 84.2029 85.2231 85.7171 267.0667 683.3592 683.7127 686.7550 689.5394 693.0129 693.7412 886.6386 887.2770 895.5964 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 0.744013 -0.402415 -0.368060 -0.384126 -0.764092 0.523087 0.544791 0.464873 0.473805 0.472719 -0.858611 0.474275 -0.862385 0.515815 0.502966 0.514886 -0.827534 0.472274 -0.824944 0.460907 -0.829064 0.470698 0.486123 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 4.2560 9.4024 9.3681 9.3841 8.7641 0.4769 0.4552 0.5351 0.5262 0.5273 8.8586 0.5257 8.8624 0.4842 0.4970 0.4851 8.8275 0.5277 8.8249 0.5391 8.8291 0.5293 0.5139 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 0.7440 -0.4024 -0.3681 -0.3841 -0.7641 0.5231 0.5448 0.4649 0.4738 0.4727 -0.8586 0.4743 -0.8624 0.5158 0.5030 0.5149 -0.8275 0.4723 -0.8249 0.4609 -0.8291 0.4707 0.4861 3.5941 1.0108 1.0455 1.0187 1.8731 0.7505 0.7040 0.7675 0.7641 0.7667 1.7262 0.7609 1.7503 0.7579 0.7709 0.7587 1.7446 0.7616 1.7347 0.7737 1.7409 0.7631 0.7484 3.5941 1.0108 1.0455 1.0187 1.8731 0.7505 0.7040 0.7675 0.7641 0.7667 1.7262 0.7609 1.7503 0.7579 0.7709 0.7587 1.7446 0.7616 1.7347 0.7737 1.7409 0.7631 0.7484 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8180 1.0005 0.9566 0.7412 0.1499 0.3560 0.7354 0.5948 0.3391 0.7659 0.7513 0.7480 0.7566 0.5778 0.5372 0.5442 0.2175 0.1888 0.2128 0.7589 0.7644 0.7604 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 -0.007627954 -781.983527465467 -0.00974 0.12276 0.11302 -1.76410 1.48619 -0.27791 4.39917 -3.94061 0.45855 0.54797 1.39284 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:.2742,.1302,-.611;-.8979,-.369,-1.2361;.0933,1.4683,-.3361;.5603,-.6043,.5253;1.4094,-.0796,-1.5612;-2.2558,-.0263,-.4979;2.4952,-.2796,-1.1934;3.6396,-3.4877,.4839;-2.0336,3.1614,-.144;-1.231,-.5274,2.45;3.606,-.5885,-.8024;4.0621,.1094,-.3192;-2.9644,.3008,.1208;-2.9875,1.3299,.0651;3.5446,-1.402,-.2103;-2.7026,.0099,1.0705;-2.9143,2.8062,.0141;-3.5358,3.3166,-.5124;3.2845,-2.6265,.7209;2.359,-2.7552,.9461;-2.1788,-.3618,2.4189;-2.6122,-1.0434,2.9404;1.3441,.3576,-2.4169; 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 665.5929852908 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 1.872e-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 0.013 sec Total time needed 0.022 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:.2742,.1302,-.611;-.8979,-.369,-1.2361;.0933,1.4683,-.3361;.5603,-.6043,.5253;1.4094,-.0796,-1.5612;-2.2558,-.0263,-.4979;2.4952,-.2796,-1.1934;3.6396,-3.4877,.4839;-2.0336,3.1614,-.144;-1.231,-.5274,2.45;3.606,-.5885,-.8024;4.0621,.1094,-.3192;-2.9644,.3008,.1208;-2.9875,1.3299,.0651;3.5446,-1.402,-.2103;-2.7026,.0099,1.0705;-2.9143,2.8062,.0141;-3.5358,3.3166,-.5124;3.2845,-2.6265,.7209;2.359,-2.7552,.9461;-2.1788,-.3618,2.4189;-2.6122,-1.0434,2.9404;1.3441,.3576,-2.4169; -782.04562843 665.59298529 -1447.63861372 -2396.73094147 949.09232775 -1559.39141500 777.34578658 2.00604601 45.999983755832 45.999983755832 91.999967511663 -49.271327747176 -4.187115069865 -53.458442817041 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 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69.8108 72.2781 74.4871 74.8691 77.7963 78.4399 84.2024 85.2226 85.7165 267.0659 683.3590 683.7125 686.7550 689.5389 693.0122 693.7417 886.6381 887.2762 895.5957 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 0.744013 -0.402411 -0.368062 -0.384123 -0.764120 0.523090 0.544792 0.464878 0.473805 0.472719 -0.858573 0.474260 -0.862398 0.515820 0.502957 0.514889 -0.827534 0.472274 -0.824956 0.460910 -0.829061 0.470696 0.486136 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 4.2560 9.4024 9.3681 9.3841 8.7641 0.4769 0.4552 0.5351 0.5262 0.5273 8.8586 0.5257 8.8624 0.4842 0.4970 0.4851 8.8275 0.5277 8.8250 0.5391 8.8291 0.5293 0.5139 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 0.7440 -0.4024 -0.3681 -0.3841 -0.7641 0.5231 0.5448 0.4649 0.4738 0.4727 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