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:-.4513,.0048,-.5044;.079,-.7521,.5222;-1.4142,.8659,-.0396;.565,.7207,-1.1822;-1.0249,-.9618,-1.5177;-1.9404,-1.5668,-1.2086;1.9986,.9501,-.5712;1.8784,-1.0562,1.7487;4.0143,3.8643,.3791;-4.9071,-.4067,.9527;2.8658,1.0082,-.0869;3.0257,1.9528,.2643;-2.9748,-2.1722,-.8411;-3.4457,-1.6522,-.1185;2.8758,.2963,.6666;-2.8206,-3.0693,-.527;3.2625,3.3702,.7185;3.1085,3.6639,1.6205;2.7751,-.7004,1.7325;3.3795,-1.4488,1.7072;-3.999,-.7156,1.0117;-3.4458,.0658,1.1151;-1.1315,-.5935,-2.4036; 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 655.2545851695 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 1.946e-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 0.115 sec Total time needed 0.186 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:-.4513,.0048,-.5044;.079,-.7521,.5222;-1.4142,.8659,-.0396;.565,.7207,-1.1822;-1.0249,-.9618,-1.5177;-1.9404,-1.5668,-1.2086;1.9986,.9501,-.5712;1.8784,-1.0562,1.7487;4.0143,3.8643,.3791;-4.9071,-.4067,.9527;2.8658,1.0082,-.0869;3.0257,1.9528,.2643;-2.9748,-2.1722,-.8411;-3.4457,-1.6522,-.1185;2.8758,.2963,.6666;-2.8206,-3.0693,-.527;3.2625,3.3702,.7185;3.1085,3.6639,1.6205;2.7751,-.7004,1.7325;3.3795,-1.4488,1.7072;-3.999,-.7156,1.0117;-3.4458,.0658,1.1151;-1.1315,-.5935,-2.4036; -782.04922807 655.25458517 -1437.30381324 -2376.24142087 938.93760762 -1559.38415560 777.33492753 2.00606470 45.999993991916 45.999993991916 91.999987983831 -49.269454966544 -4.187325904434 -53.456780870978 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 -685.7101 -685.2228 -684.9540 -535.9214 -535.1298 -535.1226 -535.0631 -534.8414 -534.3800 -195.9627 -39.4017 -38.2239 -37.8437 -36.3873 -35.4761 -35.1392 -34.9608 -34.6481 -34.1941 -22.1203 -21.9459 -21.4304 -21.2729 -20.9565 -20.8514 -20.8225 -20.1737 -19.6646 -18.8985 -18.8365 -17.7562 -17.4341 -16.8032 -16.5965 -16.4928 -16.2629 -16.0579 -15.8773 -15.7126 -15.5218 -15.0969 -14.9537 -14.8580 -14.8179 -14.4742 -14.1438 -0.8797 -0.5302 -0.3222 0.3403 0.8450 1.6732 1.6847 1.9573 2.2568 4.1588 4.3198 4.5012 4.7968 5.6184 5.9182 6.1392 6.9808 7.8387 9.5908 9.8154 11.4447 16.9737 18.0100 18.1896 18.4864 18.7708 19.1487 19.5513 19.9999 20.6381 21.2977 21.5168 21.8682 22.0190 22.6090 22.7220 23.0821 23.2740 23.7922 24.4309 24.9662 25.7280 26.1884 26.8030 27.0092 27.5515 27.8658 28.1009 28.5274 28.5563 28.7770 29.0924 29.3954 29.7771 30.0039 30.5584 31.4133 31.4823 31.6457 32.2033 32.4693 33.3733 33.9485 34.3041 34.9954 35.1819 36.4798 37.9785 38.9956 41.3852 41.9220 42.3286 42.4496 43.0370 43.4089 43.7289 43.8083 43.8294 43.8726 43.9769 44.0764 44.2365 44.6125 44.6740 44.9492 45.2502 45.4163 45.6769 45.9780 46.2159 46.5664 47.0889 47.9422 48.5249 48.8698 49.0651 49.7815 52.6708 56.2282 60.8515 61.0607 61.3779 61.6487 63.2578 64.8224 65.4247 66.4487 67.8728 68.1553 68.8289 69.1824 69.7445 72.4302 74.3954 75.3799 77.0549 78.5866 84.4125 85.3408 85.6893 266.7230 683.4574 684.0605 686.8327 689.7806 693.0771 693.8677 886.8223 887.5533 895.5141 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 0.756064 -0.377120 -0.354659 -0.402105 -0.759911 0.539940 0.527534 0.478334 0.473097 0.461091 -0.876242 0.515952 -0.866140 0.498842 0.512661 0.470626 -0.829883 0.470934 -0.832662 0.469977 -0.831194 0.466704 0.488159 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 4.2439 9.3771 9.3547 9.4021 8.7599 0.4601 0.4725 0.5217 0.5269 0.5389 8.8762 0.4840 8.8661 0.5012 0.4873 0.5294 8.8299 0.5291 8.8327 0.5300 8.8312 0.5333 0.5118 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 0.7561 -0.3771 -0.3547 -0.4021 -0.7599 0.5399 0.5275 0.4783 0.4731 0.4611 -0.8762 0.5160 -0.8661 0.4988 0.5127 0.4706 -0.8299 0.4709 -0.8327 0.4700 -0.8312 0.4667 0.4882 3.5700 1.0321 1.0634 1.0112 1.8823 0.7109 0.7458 0.7703 0.7605 0.7710 1.7235 0.7598 1.7135 0.7751 0.7619 0.7641 1.7378 0.7625 1.7464 0.7637 1.7295 0.7741 0.7462 3.5700 1.0321 1.0634 1.0112 1.8823 0.7109 0.7458 0.7703 0.7605 0.7710 1.7235 0.7598 1.7135 0.7751 0.7619 0.7641 1.7378 0.7625 1.7464 0.7637 1.7295 0.7741 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9543 1.0081 0.8205 0.7199 0.1479 0.3858 0.7350 0.3190 0.5896 0.7281 0.7584 0.7696 0.5493 0.5232 0.2065 0.5805 0.7598 0.1907 0.2347 0.7603 0.7616 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 -0.007416521 -781.984917878342 3.61765 -2.44894 1.16871 -0.54225 0.84506 0.30282 4.38719 -3.53941 0.84778 1.47524 3.74975 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:-.4501,.0044,-.5036;.0815,-.7518,.5222;-1.4121,.8653,-.0384;.5652,.7203,-1.1825;-1.0244,-.9624,-1.5161;-1.9393,-1.5676,-1.206;1.9988,.9504,-.5713;1.8769,-1.0547,1.7453;4.0148,3.8647,.3799;-4.9081,-.4072,.9523;2.866,1.0089,-.0869;3.0264,1.9534,.2638;-2.9749,-2.1728,-.8414;-3.4471,-1.6519,-.1202;2.8766,.298,.6674;-2.8208,-3.0692,-.5258;3.263,3.3707,.7188;3.1083,3.6644,1.6207;2.7747,-.7009,1.7313;3.3768,-1.4509,1.7052;-3.9998,-.7154,1.0107;-3.4474,.0662,1.1146;-1.1319,-.5945,-2.4018; 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 655.3208111307 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 0.029 sec Total time needed 0.147 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:-.4501,.0044,-.5036;.0815,-.7518,.5222;-1.4121,.8653,-.0384;.5652,.7203,-1.1825;-1.0244,-.9624,-1.5161;-1.9393,-1.5676,-1.206;1.9988,.9504,-.5713;1.8769,-1.0547,1.7453;4.0148,3.8647,.3799;-4.9081,-.4072,.9523;2.866,1.0089,-.0869;3.0264,1.9534,.2638;-2.9749,-2.1728,-.8414;-3.4471,-1.6519,-.1202;2.8766,.298,.6674;-2.8208,-3.0692,-.5258;3.263,3.3707,.7188;3.1083,3.6644,1.6207;2.7747,-.7009,1.7313;3.3768,-1.4509,1.7052;-3.9998,-.7154,1.0107;-3.4474,.0662,1.1146;-1.1319,-.5945,-2.4018; -782.04927505 655.32081113 -1437.37008618 -2376.36817275 938.99808656 -1559.39006497 777.34078992 2.00605717 45.999994919721 45.999994919721 91.999989839442 -49.270122490829 -4.187407209734 -53.457529700563 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 -685.7088 -685.2283 -684.9570 -535.9218 -535.1292 -535.1200 -535.0627 -534.8442 -534.3826 -195.9598 -39.4070 -38.2275 -37.8508 -36.3882 -35.4796 -35.1386 -34.9599 -34.6515 -34.1988 -22.1226 -21.9455 -21.4327 -21.2770 -20.9580 -20.8476 -20.8248 -20.1784 -19.6690 -18.9036 -18.8412 -17.7556 -17.4366 -16.8039 -16.5988 -16.4958 -16.2673 -16.0591 -15.8800 -15.7163 -15.5238 -15.0996 -14.9527 -14.8571 -14.8202 -14.4757 -14.1471 -0.8777 -0.5306 -0.3192 0.3410 0.8457 1.6747 1.6864 1.9622 2.2559 4.1621 4.3192 4.5038 4.7973 5.6144 5.9184 6.1405 6.9854 7.8392 9.5936 9.8235 11.4567 16.9734 18.0116 18.1923 18.4892 18.7689 19.1463 19.5527 20.0013 20.6385 21.2962 21.5170 21.8692 22.0246 22.6104 22.7220 23.0837 23.2781 23.7922 24.4322 24.9627 25.7271 26.1851 26.8031 27.0130 27.5517 27.8612 28.1026 28.5258 28.5567 28.7760 29.0877 29.3957 29.7758 30.0016 30.5576 31.4125 31.4828 31.6462 32.2057 32.4717 33.3726 33.9526 34.3074 35.0005 35.1745 36.4867 37.9855 38.9951 41.3893 41.9287 42.3416 42.4501 43.0410 43.4109 43.7282 43.8070 43.8311 43.8765 43.9773 44.0759 44.2369 44.6083 44.6725 44.9474 45.2534 45.4244 45.6843 45.9766 46.2149 46.5683 47.0880 47.9450 48.5302 48.8702 49.0616 49.7756 52.6680 56.2408 60.8562 61.0656 61.3865 61.6519 63.2691 64.8364 65.4271 66.4588 67.8789 68.1576 68.8344 69.1866 69.7434 72.4205 74.3929 75.3786 77.0676 78.5841 84.4212 85.3539 85.7076 266.7406 683.4618 684.0593 686.8366 689.7720 693.0731 693.8711 886.8271 887.5639 895.5245 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 0.755271 -0.376888 -0.354121 -0.401986 -0.759870 0.539914 0.527584 0.478325 0.473088 0.461101 -0.876248 0.515961 -0.866028 0.498783 0.512662 0.470634 -0.829942 0.470938 -0.832804 0.469949 -0.831209 0.466698 0.488190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2447 9.3769 9.3541 9.4020 8.7599 0.4601 0.4724 0.5217 0.5269 0.5389 8.8762 0.4840 8.8660 0.5012 0.4873 0.5294 8.8299 0.5291 8.8328 0.5301 8.8312 0.5333 0.5118 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7553 -0.3769 -0.3541 -0.4020 -0.7599 0.5399 0.5276 0.4783 0.4731 0.4611 -0.8762 0.5160 -0.8660 0.4988 0.5127 0.4706 -0.8299 0.4709 -0.8328 0.4699 -0.8312 0.4667 0.4882 3.5710 1.0324 1.0640 1.0113 1.8822 0.7109 0.7458 0.7705 0.7605 0.7710 1.7235 0.7598 1.7138 0.7752 0.7619 0.7641 1.7377 0.7625 1.7462 0.7638 1.7295 0.7741 0.7462 3.5710 1.0324 1.0640 1.0113 1.8822 0.7109 0.7458 0.7705 0.7605 0.7710 1.7235 0.7598 1.7138 0.7752 0.7619 0.7641 1.7377 0.7625 1.7462 0.7638 1.7295 0.7741 0.7462 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9542 1.0089 0.8206 0.7200 0.1479 0.3857 0.7350 0.3191 0.5895 0.7278 0.7585 0.7696 0.5494 0.5231 0.2064 0.5807 0.7598 0.1906 0.2348 0.7603 0.7616 0.7497 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 -0.007417550 -781.984918652514 3.60245 -2.44205 1.16040 -0.53896 0.84350 0.30454 4.38394 -3.53660 0.84734 1.46876 3.73330 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:-.4501,.0044,-.5036;.0815,-.7518,.5222;-1.4121,.8653,-.0384;.5652,.7203,-1.1825;-1.0244,-.9624,-1.5161;-1.9393,-1.5676,-1.206;1.9988,.9504,-.5713;1.8769,-1.0547,1.7453;4.0148,3.8647,.3799;-4.9081,-.4072,.9523;2.866,1.0089,-.0869;3.0264,1.9534,.2638;-2.9749,-2.1728,-.8414;-3.4471,-1.6519,-.1202;2.8766,.298,.6674;-2.8208,-3.0692,-.5258;3.263,3.3707,.7188;3.1083,3.6644,1.6207;2.7747,-.7009,1.7313;3.3768,-1.4509,1.7052;-3.9998,-.7154,1.0107;-3.4474,.0662,1.1146;-1.1319,-.5945,-2.4018; 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 655.3208111307 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 0.010 sec Total time needed 0.016 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:-.4501,.0044,-.5036;.0815,-.7518,.5222;-1.4121,.8653,-.0384;.5652,.7203,-1.1825;-1.0244,-.9624,-1.5161;-1.9393,-1.5676,-1.206;1.9988,.9504,-.5713;1.8769,-1.0547,1.7453;4.0148,3.8647,.3799;-4.9081,-.4072,.9523;2.866,1.0089,-.0869;3.0264,1.9534,.2638;-2.9749,-2.1728,-.8414;-3.4471,-1.6519,-.1202;2.8766,.298,.6674;-2.8208,-3.0692,-.5258;3.263,3.3707,.7188;3.1083,3.6644,1.6207;2.7747,-.7009,1.7313;3.3768,-1.4509,1.7052;-3.9998,-.7154,1.0107;-3.4474,.0662,1.1146;-1.1319,-.5945,-2.4018; -782.04926317 655.32081113 -1437.37007430 -2376.36744676 938.99737246 -1559.38927398 777.34001082 2.00605816 45.999994920176 45.999994920176 91.999989840352 -49.270100855810 -4.187406490315 -53.457507346125 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.7553 -17.4364 -16.8037 -16.5985 -16.4956 -16.2667 -16.0588 -15.8798 -15.7157 -15.5235 -15.0992 -14.9524 -14.8569 -14.8199 -14.4755 -14.1465 -0.8775 -0.5304 -0.3191 0.3411 0.8458 1.6748 1.6865 1.9623 2.2561 4.1623 4.3193 4.5040 4.7974 5.6146 5.9186 6.1406 6.9855 7.8395 9.5937 9.8238 11.4570 16.9735 18.0117 18.1925 18.4893 18.7690 19.1465 19.5529 20.0014 20.6386 21.2964 21.5171 21.8694 22.0248 22.6106 22.7222 23.0839 23.2782 23.7924 24.4324 24.9628 25.7273 26.1853 26.8033 27.0133 27.5519 27.8614 28.1028 28.5260 28.5569 28.7763 29.0880 29.3959 29.7760 30.0018 30.5579 31.4127 31.4829 31.6464 32.2059 32.4719 33.3728 33.9528 34.3077 35.0007 35.1748 36.4869 37.9858 38.9951 41.3896 41.9289 42.3418 42.4503 43.0412 43.4110 43.7283 43.8073 43.8313 43.8767 43.9775 44.0762 44.2372 44.6086 44.6728 44.9477 45.2536 45.4246 45.6847 45.9769 46.2151 46.5685 47.0882 47.9452 48.5305 48.8705 49.0618 49.7757 52.6683 56.2411 60.8565 61.0659 61.3866 61.6522 63.2693 64.8367 65.4272 66.4590 67.8792 68.1577 68.8346 69.1870 69.7436 72.4206 74.3931 75.3787 77.0678 78.5843 84.4213 85.3544 85.7079 266.7408 683.4625 684.0603 686.8372 689.7728 693.0736 693.8716 886.8274 887.5649 895.5254 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.755257 -0.376870 -0.354119 -0.401994 -0.759859 0.539912 0.527581 0.478323 0.473082 0.461093 -0.876240 0.515957 -0.866030 0.498781 0.512660 0.470633 -0.829929 0.470932 -0.832801 0.469946 -0.831189 0.466689 0.488184 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2447 9.3769 9.3541 9.4020 8.7599 0.4601 0.4724 0.5217 0.5269 0.5389 8.8762 0.4840 8.8660 0.5012 0.4873 0.5294 8.8299 0.5291 8.8328 0.5301 8.8312 0.5333 0.5118 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7553 -0.3769 -0.3541 -0.4020 -0.7599 0.5399 0.5276 0.4783 0.4731 0.4611 -0.8762 0.5160 -0.8660 0.4988 0.5127 0.4706 -0.8299 0.4709 -0.8328 0.4699 -0.8312 0.4667 0.4882 3.5710 1.0324 1.0640 1.0113 1.8822 0.7109 0.7458 0.7705 0.7605 0.7710 1.7235 0.7598 1.7138 0.7752 0.7619 0.7641 1.7378 0.7625 1.7462 0.7638 1.7295 0.7741 0.7462 3.5710 1.0324 1.0640 1.0113 1.8822 0.7109 0.7458 0.7705 0.7605 0.7710 1.7235 0.7598 1.7138 0.7752 0.7619 0.7641 1.7378 0.7625 1.7462 0.7638 1.7295 0.7741 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9542 1.0089 0.8206 0.7200 0.1479 0.3857 0.7350 0.3191 0.5895 0.7278 0.7585 0.7696 0.5494 0.5231 0.2064 0.5807 0.7598 0.1906 0.2348 0.7604 0.7616 0.7497 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 -0.007417550 -781.984906765701 3.60245 -2.44204 1.16040 -0.53896 0.84347 0.30451 4.38394 -3.53656 0.84738 1.46878 3.73335