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:-.0443,-.7675,.1368;-1.0954,-1.5653,-.277;-.0085,.4314,-.6086;-.1291,-.4821,1.4808;1.2507,-1.481,-.1581;-1.3114,1.4543,-.2979;1.9983,-1.0823,-.9042;5.8062,.3512,-1.0845;-1.1793,1.1909,2.8047;-3.2794,-.9255,-.3833;2.8638,-.6698,-1.726;2.5001,-.0639,-2.3808;-2.1657,1.781,.0727;-2.0345,1.888,1.0974;3.6678,-.2369,-1.3169;-2.8734,1.0503,-.1195;-1.715,1.9414,2.5238;-2.4,2.0792,3.1846;4.9392,.4964,-.6971;5.0668,.5636,.2526;-3.771,-.0971,-.3311;-4.3961,-.0833,-1.0624;1.1796,-2.4414,-.1901; 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 659.8001500898 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 1.866e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.040 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:-.0443,-.7675,.1368;-1.0954,-1.5653,-.277;-.0085,.4314,-.6086;-.1291,-.4821,1.4808;1.2507,-1.481,-.1581;-1.3114,1.4543,-.2979;1.9983,-1.0823,-.9042;5.8062,.3512,-1.0845;-1.1793,1.1909,2.8047;-3.2794,-.9255,-.3833;2.8638,-.6698,-1.726;2.5001,-.0639,-2.3808;-2.1657,1.781,.0727;-2.0345,1.888,1.0974;3.6678,-.2369,-1.3169;-2.8734,1.0503,-.1195;-1.715,1.9414,2.5238;-2.4,2.0792,3.1846;4.9392,.4964,-.6971;5.0668,.5636,.2526;-3.771,-.0971,-.3311;-4.3961,-.0833,-1.0624;1.1796,-2.4414,-.1901; -782.04816114 659.80015009 -1441.84831123 -2385.16648386 943.31817263 -1559.37977316 777.33161201 2.00606762 46.000003158365 46.000003158365 92.000006316729 -49.268701119771 -4.186943613491 -53.455644733262 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 -685.7391 -685.1870 -685.0361 -535.9753 -535.1627 -535.0440 -535.0266 -534.9930 -534.6340 -196.0074 -39.4310 -38.2036 -37.8758 -36.4554 -35.6055 -35.0435 -34.8664 -34.8226 -34.4376 -21.9133 -21.8341 -21.6987 -21.2785 -20.9607 -20.8332 -20.8156 -20.4699 -19.7507 -18.9325 -18.8476 -17.8941 -17.5092 -16.8266 -16.6646 -16.5163 -16.3973 -16.1964 -15.8424 -15.7543 -15.5491 -15.0979 -14.8917 -14.8083 -14.7722 -14.6662 -14.3935 -0.8821 -0.6095 -0.1974 0.1374 0.7264 1.6259 1.8897 1.9892 2.0117 4.0548 4.1125 4.5291 4.6494 5.2902 5.6730 5.8978 7.0311 7.9858 9.5022 9.8374 11.3228 16.5593 17.6092 17.8990 18.7742 19.1098 19.3208 19.8970 20.0393 20.6651 21.1558 21.9433 22.0488 22.0624 22.3871 22.7536 22.8963 23.0809 23.5743 24.2866 25.3147 25.7013 26.4288 27.1057 27.2592 27.4101 27.6602 27.9803 28.4011 28.4705 29.0018 29.0930 29.6071 29.9412 30.1132 30.6161 30.6909 30.9935 31.4710 31.9235 32.5523 33.1418 33.7207 34.3847 34.7630 35.4705 35.6573 37.0249 38.0323 41.4366 41.8306 41.9090 42.3309 43.1771 43.4593 43.7126 43.7736 43.8268 43.9047 43.9669 44.2811 44.3427 44.5289 44.6025 45.2769 45.4495 45.6008 45.7830 46.0397 46.1668 46.7845 47.1743 47.6087 48.3801 48.7509 48.8052 49.4661 52.5611 56.5016 60.0800 61.2111 61.4005 61.4226 62.5257 64.5806 65.0429 66.4574 67.2230 68.2892 68.4514 68.6186 69.7859 72.4878 73.4295 74.7092 77.4796 78.3271 84.5385 85.2484 85.5035 267.0253 683.5089 683.6647 687.1636 689.1993 692.8030 693.6866 886.3038 887.1532 895.7319 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 0.751168 -0.374214 -0.408978 -0.359602 -0.763959 0.515624 0.544835 0.463876 0.477993 0.479446 -0.869283 0.470539 -0.854780 0.516778 0.500065 0.511829 -0.831500 0.471760 -0.829544 0.461425 -0.836016 0.471219 0.491320 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 4.2488 9.3742 9.4090 9.3596 8.7640 0.4844 0.4552 0.5361 0.5220 0.5206 8.8693 0.5295 8.8548 0.4832 0.4999 0.4882 8.8315 0.5282 8.8295 0.5386 8.8360 0.5288 0.5087 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 0.7512 -0.3742 -0.4090 -0.3596 -0.7640 0.5156 0.5448 0.4639 0.4780 0.4794 -0.8693 0.4705 -0.8548 0.5168 0.5001 0.5118 -0.8315 0.4718 -0.8295 0.4614 -0.8360 0.4712 0.4913 3.5823 1.0390 1.0018 1.0567 1.8769 0.7568 0.7083 0.7682 0.7660 0.7680 1.7091 0.7647 1.7577 0.7555 0.7749 0.7618 1.7435 0.7625 1.7260 0.7704 1.7397 0.7630 0.7439 3.5823 1.0390 1.0018 1.0567 1.8769 0.7568 0.7083 0.7682 0.7660 0.7680 1.7091 0.7647 1.7577 0.7555 0.7749 0.7618 1.7435 0.7625 1.7260 0.7704 1.7397 0.7630 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9665 0.8240 0.9992 0.7192 0.1274 0.3872 0.7317 0.6247 0.3100 0.7671 0.7370 0.7288 0.7594 0.5929 0.5264 0.5316 0.2269 0.1779 0.2274 0.7594 0.7691 0.7603 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007537833 -781.983573804502 3.70761 -2.91086 0.79675 5.80200 -5.46533 0.33667 -1.39772 1.21367 -0.18405 0.88433 2.24778 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:-.044,-.7665,.1389;-1.0975,-1.5601,-.275;-.0054,.4352,-.6052;-.1258,-.4812,1.4826;1.2497,-1.4819,-.1587;-1.3109,1.4557,-.2978;1.997,-1.0827,-.9049;5.8076,.3439,-1.0844;-1.1808,1.1903,2.8058;-3.2783,-.9266,-.3871;2.8626,-.6678,-1.726;2.4983,-.062,-2.38;-2.1663,1.7797,.0726;-2.0358,1.886,1.0973;3.6679,-.2363,-1.3179;-2.8728,1.048,-.1209;-1.7162,1.9405,2.5238;-2.4011,2.0793,3.1843;4.9409,.4965,-.6989;5.0689,.567,.2504;-3.7703,-.0984,-.3323;-4.3966,-.0837,-1.0622;1.1782,-2.4431,-.1883; 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 659.8187254479 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 1.869e-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 0.033 sec Total time needed 0.040 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:-.044,-.7665,.1389;-1.0975,-1.5601,-.275;-.0054,.4352,-.6052;-.1258,-.4812,1.4826;1.2497,-1.4819,-.1587;-1.3109,1.4557,-.2978;1.997,-1.0827,-.9049;5.8076,.3439,-1.0844;-1.1808,1.1903,2.8058;-3.2783,-.9266,-.3871;2.8626,-.6678,-1.726;2.4983,-.062,-2.38;-2.1663,1.7797,.0726;-2.0358,1.886,1.0973;3.6679,-.2363,-1.3179;-2.8728,1.048,-.1209;-1.7162,1.9405,2.5238;-2.4011,2.0793,3.1843;4.9409,.4965,-.6989;5.0689,.567,.2504;-3.7703,-.0984,-.3323;-4.3966,-.0837,-1.0622;1.1782,-2.4431,-.1883; -782.04819235 659.81872545 -1441.86691780 -2385.20732806 943.34041026 -1559.37738077 777.32918842 2.00607079 46.000002566873 46.000002566873 92.000005133747 -49.268396553038 -4.186911228014 -53.455307781053 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 -685.7282 -685.2016 -685.0411 -535.9692 -535.1654 -535.0453 -535.0231 -534.9906 -534.6294 -196.0118 -39.4255 -38.2017 -37.8849 -36.4505 -35.6011 -35.0441 -34.8659 -34.8190 -34.4355 -21.9078 -21.8320 -21.6984 -21.2764 -20.9627 -20.8328 -20.8149 -20.4621 -19.7489 -18.9305 -18.8485 -17.8916 -17.5070 -16.8240 -16.6610 -16.5144 -16.3992 -16.1938 -15.8410 -15.7582 -15.5503 -15.1015 -14.8916 -14.8089 -14.7713 -14.6674 -14.3906 -0.8797 -0.6064 -0.1952 0.1328 0.7256 1.6294 1.8906 1.9910 2.0136 4.0512 4.1098 4.5306 4.6502 5.2841 5.6724 5.9043 7.0254 7.9792 9.4984 9.8269 11.3190 16.5629 17.6086 17.8962 18.7762 19.1054 19.3214 19.8973 20.0413 20.6664 21.1533 21.9478 22.0530 22.0636 22.3905 22.7600 22.9026 23.0836 23.5689 24.2819 25.3120 25.6990 26.4386 27.1052 27.2687 27.4094 27.6579 27.9828 28.3978 28.4704 28.9960 29.0963 29.6141 29.9309 30.1142 30.6112 30.6976 30.9941 31.4659 31.9347 32.5401 33.1390 33.7218 34.3854 34.7674 35.4961 35.6586 37.0184 38.0313 41.4317 41.8250 41.9084 42.3330 43.1852 43.4549 43.7172 43.7726 43.8327 43.9049 43.9674 44.2771 44.3485 44.5265 44.6017 45.2706 45.4537 45.6009 45.7734 46.0328 46.1741 46.7837 47.1693 47.6149 48.3841 48.7539 48.8035 49.4575 52.5585 56.4892 60.0611 61.2169 61.4070 61.4255 62.5040 64.5931 65.0339 66.4567 67.2204 68.2954 68.4562 68.6208 69.7714 72.4764 73.4354 74.7298 77.4591 78.3032 84.5036 85.2434 85.5153 267.0087 683.5101 683.6650 687.1740 689.1915 692.8134 693.6770 886.2840 887.1555 895.7272 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 0.751702 -0.373648 -0.410171 -0.359126 -0.764231 0.515559 0.545007 0.463717 0.477969 0.479441 -0.869400 0.470582 -0.854851 0.516750 0.500065 0.511867 -0.831458 0.471707 -0.829379 0.461346 -0.835980 0.471194 0.491337 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 4.2483 9.3736 9.4102 9.3591 8.7642 0.4844 0.4550 0.5363 0.5220 0.5206 8.8694 0.5294 8.8549 0.4832 0.4999 0.4881 8.8315 0.5283 8.8294 0.5387 8.8360 0.5288 0.5087 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 0.7517 -0.3736 -0.4102 -0.3591 -0.7642 0.5156 0.5450 0.4637 0.4780 0.4794 -0.8694 0.4706 -0.8549 0.5168 0.5001 0.5119 -0.8315 0.4717 -0.8294 0.4613 -0.8360 0.4712 0.4913 3.5815 1.0400 1.0001 1.0573 1.8766 0.7569 0.7081 0.7683 0.7660 0.7680 1.7090 0.7647 1.7575 0.7555 0.7749 0.7618 1.7435 0.7625 1.7262 0.7704 1.7398 0.7630 0.7439 3.5815 1.0400 1.0001 1.0573 1.8766 0.7569 0.7081 0.7683 0.7660 0.7680 1.7090 0.7647 1.7575 0.7555 0.7749 0.7618 1.7435 0.7625 1.7262 0.7704 1.7398 0.7630 0.7439 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9671 0.8221 0.9999 0.7189 0.1275 0.3872 0.7317 0.6246 0.3098 0.7672 0.7371 0.7287 0.7594 0.5930 0.5266 0.5313 0.2268 0.1779 0.2276 0.7595 0.7692 0.7603 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007538107 -781.983599263553 3.69765 -2.90694 0.79072 5.77622 -5.45411 0.32210 -1.41590 1.23038 -0.18552 0.87373 2.22085 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:-.0423,-.7619,.1474;-1.1034,-1.5434,-.2648;.0035,.4464,-.5938;-.1131,-.4788,1.4911;1.2461,-1.4841,-.1613;-1.3098,1.457,-.2973;1.9933,-1.0828,-.906;5.8144,.318,-1.0868;-1.1863,1.1876,2.8091;-3.275,-.9297,-.4;2.8585,-.6613,-1.7259;2.4913,-.0548,-2.3767;-2.1682,1.7755,.0718;-2.0385,1.8832,1.096;3.6648,-.2325,-1.3183;-2.8726,1.0411,-.1223;-1.7219,1.9365,2.5241;-2.4072,2.0772,3.1834;4.9488,.4932,-.7071;5.0776,.5795,.2409;-3.7682,-.1024,-.3388;-4.3971,-.0848,-1.0662;1.1746,-2.4465,-.1826; 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 659.8763083203 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:-.0423,-.7619,.1474;-1.1034,-1.5434,-.2648;.0035,.4464,-.5938;-.1131,-.4788,1.4911;1.2461,-1.4841,-.1613;-1.3098,1.457,-.2973;1.9933,-1.0828,-.906;5.8144,.318,-1.0868;-1.1863,1.1876,2.8091;-3.275,-.9297,-.4;2.8585,-.6613,-1.7259;2.4913,-.0548,-2.3767;-2.1682,1.7755,.0718;-2.0385,1.8832,1.096;3.6648,-.2325,-1.3183;-2.8726,1.0411,-.1223;-1.7219,1.9365,2.5241;-2.4072,2.0772,3.1834;4.9488,.4932,-.7071;5.0776,.5795,.2409;-3.7682,-.1024,-.3388;-4.3971,-.0848,-1.0662;1.1746,-2.4465,-.1826; -782.04824284 659.87630832 -1441.92455116 -2385.32986622 943.40531506 -1559.37084293 777.32260010 2.00607938 46.000000810429 46.000000810429 92.000001620859 -49.267673065521 -4.186842536999 -53.454515602520 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 -685.6917 -685.2432 -685.0562 -535.9546 -535.1660 -535.0501 -535.0153 -534.9908 -534.6124 -196.0247 -39.4134 -38.1969 -37.9099 -36.4362 -35.5930 -35.0442 -34.8628 -34.8080 -34.4257 -21.8987 -21.8254 -21.7029 -21.2753 -20.9672 -20.8337 -20.8114 -20.4356 -19.7463 -18.9291 -18.8497 -17.8866 -17.5005 -16.8157 -16.6495 -16.5083 -16.4034 -16.1856 -15.8390 -15.7688 -15.5557 -15.1122 -14.8914 -14.8103 -14.7669 -14.6693 -14.3777 -0.8736 -0.5989 -0.1911 0.1247 0.7242 1.6408 1.8937 1.9952 2.0180 4.0401 4.1070 4.5368 4.6505 5.2718 5.6794 5.9211 7.0138 7.9614 9.4839 9.8018 11.3081 16.5705 17.6107 17.8925 18.7763 19.0919 19.3193 19.8947 20.0436 20.6683 21.1441 21.9553 22.0587 22.0693 22.4037 22.7719 22.9155 23.0849 23.5522 24.2766 25.3183 25.6934 26.4667 27.1083 27.3002 27.4019 27.6551 27.9816 28.3927 28.4752 28.9745 29.1079 29.6381 29.8969 30.1178 30.5897 30.7116 30.9929 31.4528 31.9751 32.5063 33.1361 33.7251 34.3803 34.7881 35.5924 35.6748 36.9966 38.0380 41.4126 41.8173 41.8993 42.3388 43.2014 43.4518 43.7246 43.7745 43.8490 43.9088 43.9737 44.2698 44.3706 44.5307 44.5995 45.2491 45.4614 45.5984 45.7434 46.0160 46.1907 46.7851 47.1599 47.6369 48.3951 48.7564 48.8033 49.4423 52.5489 56.4509 59.9891 61.2293 61.4186 61.4281 62.4696 64.6078 65.0093 66.4632 67.2293 68.3035 68.4544 68.6212 69.7674 72.4545 73.4723 74.7796 77.4068 78.2701 84.4181 85.2365 85.5341 266.9650 683.5141 683.6654 687.1896 689.1769 692.8339 693.6579 886.2338 887.1614 895.7164 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 0.753277 -0.372466 -0.413029 -0.357780 -0.764886 0.515399 0.545462 0.463350 0.477952 0.479485 -0.869748 0.470762 -0.855324 0.516792 0.500116 0.512159 -0.831660 0.471594 -0.828982 0.461016 -0.836048 0.471236 0.491323 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 4.2467 9.3725 9.4130 9.3578 8.7649 0.4846 0.4545 0.5366 0.5220 0.5205 8.8697 0.5292 8.8553 0.4832 0.4999 0.4878 8.8317 0.5284 8.8290 0.5390 8.8360 0.5288 0.5087 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 0.7533 -0.3725 -0.4130 -0.3578 -0.7649 0.5154 0.5455 0.4634 0.4780 0.4795 -0.8697 0.4708 -0.8553 0.5168 0.5001 0.5122 -0.8317 0.4716 -0.8290 0.4610 -0.8360 0.4712 0.4913 3.5792 1.0419 0.9963 1.0592 1.8757 0.7573 0.7077 0.7685 0.7659 0.7681 1.7086 0.7645 1.7569 0.7555 0.7750 0.7613 1.7430 0.7626 1.7264 0.7707 1.7397 0.7630 0.7439 3.5792 1.0419 0.9963 1.0592 1.8757 0.7573 0.7077 0.7685 0.7659 0.7681 1.7086 0.7645 1.7569 0.7555 0.7750 0.7613 1.7430 0.7626 1.7264 0.7707 1.7397 0.7630 0.7439 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9683 0.8172 1.0020 0.7180 0.1283 0.3872 0.7315 0.6241 0.3093 0.7676 0.7371 0.7284 0.7591 0.5934 0.5272 0.5303 0.2261 0.1775 0.2280 0.7596 0.7695 0.7603 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007539058 -781.983621995656 3.65949 -2.88833 0.77116 5.70210 -5.41293 0.28917 -1.48798 1.29808 -0.18990 0.84520 2.14833 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:-.041,-.7603,.1508;-1.1044,-1.5404,-.2585;.0041,.4476,-.591;-.1079,-.4776,1.4946;1.2455,-1.4838,-.162;-1.3087,1.4569,-.2955;1.9927,-1.0822,-.9061;5.8165,.3092,-1.0876;-1.1876,1.1871,2.8103;-3.2756,-.9293,-.4028;2.8571,-.6593,-1.7263;2.4895,-.0508,-2.3753;-2.1683,1.7744,.0716;-2.0418,1.8791,1.0964;3.6652,-.2329,-1.32;-2.872,1.0402,-.1268;-1.7242,1.9351,2.5245;-2.4093,2.076,3.184;4.9514,.4905,-.7099;5.0798,.5846,.2374;-3.7687,-.1021,-.3417;-4.3978,-.0843,-1.0689;1.1749,-2.4458,-.1811; 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 659.8868761263 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 0.039 sec Total time needed 0.046 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:-.041,-.7603,.1508;-1.1044,-1.5404,-.2585;.0041,.4476,-.591;-.1079,-.4776,1.4946;1.2455,-1.4838,-.162;-1.3087,1.4569,-.2955;1.9927,-1.0822,-.9061;5.8165,.3092,-1.0876;-1.1876,1.1871,2.8103;-3.2756,-.9293,-.4028;2.8571,-.6593,-1.7263;2.4895,-.0508,-2.3753;-2.1683,1.7744,.0716;-2.0418,1.8791,1.0964;3.6652,-.2329,-1.32;-2.872,1.0402,-.1268;-1.7242,1.9351,2.5245;-2.4093,2.076,3.184;4.9514,.4905,-.7099;5.0798,.5846,.2374;-3.7687,-.1021,-.3417;-4.3978,-.0843,-1.0689;1.1749,-2.4458,-.1811; -782.04825444 659.88687613 -1441.93513056 -2385.35154154 943.41641098 -1559.37171130 777.32345686 2.00607829 46.000000566883 46.000000566883 92.000001133767 -49.267824708762 -4.186867848435 -53.454692557198 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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-17.8862 -17.4987 -16.8153 -16.6477 -16.5081 -16.4029 -16.1845 -15.8397 -15.7696 -15.5549 -15.1122 -14.8886 -14.8109 -14.7659 -14.6691 -14.3780 -0.8722 -0.5978 -0.1906 0.1261 0.7246 1.6434 1.8953 1.9957 2.0189 4.0399 4.1075 4.5396 4.6511 5.2716 5.6811 5.9206 7.0158 7.9616 9.4844 9.7989 11.3079 16.5679 17.6076 17.8875 18.7754 19.0932 19.3218 19.8962 20.0461 20.6674 21.1392 21.9559 22.0553 22.0692 22.4102 22.7749 22.9173 23.0868 23.5459 24.2765 25.3243 25.6921 26.4668 27.1027 27.3081 27.4054 27.6562 27.9809 28.3884 28.4795 28.9726 29.1116 29.6412 29.8884 30.1170 30.5845 30.7140 30.9884 31.4529 31.9820 32.5021 33.1380 33.7263 34.3809 34.7933 35.6145 35.6785 36.9944 38.0367 41.4105 41.8209 41.9011 42.3421 43.2075 43.4516 43.7281 43.7735 43.8508 43.9081 43.9748 44.2707 44.3720 44.5343 44.6006 45.2505 45.4668 45.5984 45.7442 46.0168 46.1929 46.7891 47.1591 47.6425 48.3952 48.7590 48.8075 49.4378 52.5504 56.4524 59.9724 61.2314 61.4216 61.4306 62.4776 64.6021 65.0055 66.4673 67.2407 68.3040 68.4551 68.6218 69.7835 72.4517 73.4788 74.7765 77.4089 78.2851 84.4215 85.2374 85.5317 266.9696 683.5144 683.6645 687.1964 689.1727 692.8412 693.6569 886.2293 887.1670 895.7172 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 0.753190 -0.372441 -0.413130 -0.357528 -0.764953 0.515410 0.545570 0.463355 0.477911 0.479454 -0.869731 0.470739 -0.855285 0.516662 0.500129 0.512084 -0.831607 0.471558 -0.829156 0.461077 -0.835915 0.471239 0.491369 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 4.2468 9.3724 9.4131 9.3575 8.7650 0.4846 0.4544 0.5366 0.5221 0.5205 8.8697 0.5293 8.8553 0.4833 0.4999 0.4879 8.8316 0.5284 8.8292 0.5389 8.8359 0.5288 0.5086 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 0.7532 -0.3724 -0.4131 -0.3575 -0.7650 0.5154 0.5456 0.4634 0.4779 0.4795 -0.8697 0.4707 -0.8553 0.5167 0.5001 0.5121 -0.8316 0.4716 -0.8292 0.4611 -0.8359 0.4712 0.4914 3.5793 1.0419 0.9961 1.0596 1.8755 0.7572 0.7076 0.7685 0.7660 0.7681 1.7086 0.7646 1.7568 0.7556 0.7750 0.7614 1.7430 0.7627 1.7262 0.7706 1.7400 0.7630 0.7439 3.5793 1.0419 0.9961 1.0596 1.8755 0.7572 0.7076 0.7685 0.7660 0.7681 1.7086 0.7646 1.7568 0.7556 0.7750 0.7614 1.7430 0.7627 1.7262 0.7706 1.7400 0.7630 0.7439 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9684 0.8169 1.0023 0.7180 0.1285 0.3872 0.7314 0.6240 0.3092 0.7676 0.7372 0.7284 0.7592 0.5935 0.5274 0.5301 0.2261 0.1773 0.2282 0.7596 0.7694 0.7603 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007538692 -781.983629045853 3.64741 -2.87931 0.76811 5.68782 -5.40285 0.28497 -1.51865 1.32474 -0.19392 0.84191 2.13995 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:-.0366,-.7559,.1616;-1.1065,-1.5346,-.2357;.004,.4488,-.5834;-.0907,-.4725,1.5058;1.2447,-1.4817,-.1639;-1.3085,1.4528,-.2924;1.9912,-1.0801,-.9073;5.8235,.2818,-1.0912;-1.193,1.1841,2.813;-3.2778,-.9279,-.4122;2.8533,-.6533,-1.7277;2.4851,-.0383,-2.371;-2.1693,1.7719,.0708;-2.0467,1.8762,1.0956;3.6656,-.233,-1.3238;-2.8742,1.0391,-.1309;-1.7324,1.9296,2.5262;-2.4182,2.0691,3.1855;4.9603,.4816,-.7195;5.0871,.5994,.2258;-3.7706,-.1008,-.3521;-4.3982,-.0815,-1.0809;1.1773,-2.443,-.1761; 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 659.8461671635 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 0.034 sec Total time needed 0.040 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:-.0366,-.7559,.1616;-1.1065,-1.5346,-.2357;.004,.4488,-.5834;-.0907,-.4725,1.5058;1.2447,-1.4817,-.1639;-1.3085,1.4528,-.2924;1.9912,-1.0801,-.9073;5.8235,.2818,-1.0912;-1.193,1.1841,2.813;-3.2778,-.9279,-.4122;2.8533,-.6533,-1.7277;2.4851,-.0383,-2.371;-2.1693,1.7719,.0708;-2.0467,1.8762,1.0956;3.6656,-.233,-1.3238;-2.8742,1.0391,-.1309;-1.7324,1.9296,2.5262;-2.4182,2.0691,3.1855;4.9603,.4816,-.7195;5.0871,.5994,.2258;-3.7706,-.1008,-.3521;-4.3982,-.0815,-1.0809;1.1773,-2.443,-.1761; -782.04826536 659.84616716 -1441.89443252 -2385.27173572 943.37730320 -1559.37450738 777.32624202 2.00607470 46.000000788600 46.000000788600 92.000001577200 -49.268351989481 -4.186936793329 -53.455288782810 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 -685.7191 -685.2251 -685.0514 -535.9491 -535.1649 -535.0532 -535.0019 -534.9847 -534.6095 -196.0259 -39.4235 -38.2052 -37.9029 -36.4307 -35.5955 -35.0411 -34.8562 -34.8076 -34.4211 -21.9151 -21.8217 -21.7195 -21.2813 -20.9565 -20.8417 -20.8018 -20.4365 -19.7528 -18.9316 -18.8551 -17.8878 -17.4944 -16.8139 -16.6426 -16.5091 -16.3992 -16.1812 -15.8416 -15.7706 -15.5543 -15.1108 -14.8819 -14.8109 -14.7597 -14.6681 -14.3760 -0.8699 -0.5958 -0.1898 0.1303 0.7251 1.6515 1.9004 1.9970 2.0217 4.0424 4.1088 4.5438 4.6501 5.2803 5.6905 5.9199 7.0208 7.9691 9.4892 9.7928 11.3072 16.5592 17.6025 17.8835 18.7652 19.0929 19.3263 19.8967 20.0482 20.6619 21.1285 21.9566 22.0459 22.0690 22.4288 22.7748 22.9171 23.0838 23.5339 24.2776 25.3414 25.6950 26.4617 27.1002 27.3306 27.4084 27.6638 27.9676 28.3814 28.4921 28.9677 29.1188 29.6561 29.8636 30.1148 30.5687 30.7166 30.9736 31.4580 32.0079 32.4865 33.1498 33.7269 34.3769 34.8174 35.6524 35.7252 36.9886 38.0483 41.4059 41.8284 41.9081 42.3469 43.2096 43.4538 43.7335 43.7793 43.8545 43.9135 43.9842 44.2759 44.3766 44.5497 44.6056 45.2559 45.4730 45.5978 45.7534 46.0194 46.1922 46.7996 47.1515 47.6540 48.3927 48.7618 48.8075 49.4346 52.5520 56.4645 59.9308 61.2366 61.4248 61.4322 62.5073 64.5843 64.9961 66.4853 67.2831 68.2993 68.4533 68.6224 69.8302 72.4490 73.5223 74.7627 77.4249 78.3331 84.4552 85.2327 85.5225 266.9915 683.5185 683.6646 687.1888 689.1662 692.8415 693.6523 886.2379 887.1716 895.7142 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 0.753009 -0.373050 -0.412410 -0.357191 -0.765020 0.515510 0.545825 0.463416 0.477912 0.479419 -0.869773 0.470691 -0.855526 0.516647 0.500173 0.512160 -0.831929 0.471473 -0.829543 0.461198 -0.835850 0.471348 0.491511 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 4.2470 9.3731 9.4124 9.3572 8.7650 0.4845 0.4542 0.5366 0.5221 0.5206 8.8698 0.5293 8.8555 0.4834 0.4998 0.4878 8.8319 0.5285 8.8295 0.5388 8.8358 0.5287 0.5085 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 0.7530 -0.3731 -0.4124 -0.3572 -0.7650 0.5155 0.5458 0.4634 0.4779 0.4794 -0.8698 0.4707 -0.8555 0.5166 0.5002 0.5122 -0.8319 0.4715 -0.8295 0.4612 -0.8358 0.4713 0.4915 3.5794 1.0408 0.9970 1.0601 1.8752 0.7571 0.7074 0.7685 0.7660 0.7681 1.7085 0.7646 1.7566 0.7557 0.7749 0.7612 1.7425 0.7628 1.7256 0.7706 1.7400 0.7629 0.7438 3.5794 1.0408 0.9970 1.0601 1.8752 0.7571 0.7074 0.7685 0.7660 0.7681 1.7085 0.7646 1.7566 0.7557 0.7749 0.7612 1.7425 0.7628 1.7256 0.7706 1.7400 0.7629 0.7438 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9677 0.8172 1.0028 0.7181 0.1290 0.3872 0.7313 0.6233 0.3089 0.7675 0.7371 0.7286 0.7592 0.5937 0.5281 0.5298 0.2256 0.1770 0.2284 0.7597 0.7693 0.7601 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007536086 -781.983640623560 3.60804 -2.84731 0.76073 5.65714 -5.37556 0.28158 -1.61953 1.41081 -0.20872 0.83759 2.12898 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:-.0274,-.7483,.1836;-1.1082,-1.5279,-.1878;.0011,.4504,-.5682;-.055,-.4603,1.5279;1.2451,-1.4763,-.1659;-1.3092,1.4458,-.285;1.9903,-1.0731,-.9082;5.8398,.2222,-1.0989;-1.2036,1.1786,2.8177;-3.2866,-.9244,-.4278;2.8475,-.641,-1.7311;2.478,-.0141,-2.3627;-2.1727,1.7684,.0701;-2.0595,1.869,1.0954;3.6661,-.2309,-1.3302;-2.8794,1.0392,-.1413;-1.751,1.9181,2.5305;-2.4379,2.0518,3.1899;4.9797,.4636,-.7417;5.102,.6285,.1984;-3.7768,-.0954,-.375;-4.3982,-.0744,-1.1091;1.1852,-2.4378,-.1648; 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 659.4828896012 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.875e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 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:-.0274,-.7483,.1836;-1.1082,-1.5279,-.1878;.0011,.4504,-.5682;-.055,-.4603,1.5279;1.2451,-1.4763,-.1659;-1.3092,1.4458,-.285;1.9903,-1.0731,-.9082;5.8398,.2222,-1.0989;-1.2036,1.1786,2.8177;-3.2866,-.9244,-.4278;2.8475,-.641,-1.7311;2.478,-.0141,-2.3627;-2.1727,1.7684,.0701;-2.0595,1.869,1.0954;3.6661,-.2309,-1.3302;-2.8794,1.0392,-.1413;-1.751,1.9181,2.5305;-2.4379,2.0518,3.1899;4.9797,.4636,-.7417;5.102,.6285,.1984;-3.7768,-.0954,-.375;-4.3982,-.0744,-1.1091;1.1852,-2.4378,-.1648; -782.04815650 659.48288960 -1441.53104610 -2384.55624360 943.02519749 -1559.37047589 777.32231938 2.00607964 46.000002322000 46.000002322000 92.000004644000 -49.268070680356 -4.186903837010 -53.454974517366 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 -685.7395 -685.2142 -685.0423 -535.9468 -535.1550 -535.0608 -534.9849 -534.9843 -534.6137 -196.0266 -39.4309 -38.2115 -37.8854 -36.4266 -35.5948 -35.0393 -34.8472 -34.7982 -34.4057 -21.9346 -21.8217 -21.7323 -21.2813 -20.9472 -20.8550 -20.7879 -20.4298 -19.7540 -18.9293 -18.8562 -17.8904 -17.4853 -16.8078 -16.6328 -16.5102 -16.3856 -16.1758 -15.8406 -15.7696 -15.5537 -15.1050 -14.8732 -14.8139 -14.7477 -14.6610 -14.3714 -0.8700 -0.5991 -0.1908 0.1270 0.7224 1.6646 1.9043 1.9916 2.0146 4.0430 4.1079 4.5456 4.6487 5.2911 5.7047 5.9170 7.0231 7.9834 9.4835 9.7891 11.2953 16.5394 17.5962 17.8742 18.7473 19.0956 19.3292 19.9006 20.0453 20.6470 21.1070 21.9578 22.0268 22.0602 22.4635 22.7664 22.8978 23.0776 23.5130 24.2776 25.3568 25.7010 26.4334 27.0958 27.3492 27.4247 27.6810 27.9560 28.3619 28.5107 28.9675 29.1266 29.6788 29.8101 30.1089 30.5446 30.7166 30.9481 31.4674 32.0504 32.4581 33.1639 33.7204 34.3565 34.8694 35.6442 35.8659 36.9806 38.0741 41.3838 41.8336 41.9125 42.3509 43.2070 43.4593 43.7325 43.7848 43.8504 43.9214 44.0020 44.2867 44.3878 44.5777 44.6161 45.2483 45.4794 45.5992 45.7698 46.0229 46.1878 46.8183 47.1283 47.6637 48.3857 48.7686 48.8058 49.4244 52.5418 56.4753 59.8425 61.2409 61.3937 61.4194 62.5389 64.5623 64.9654 66.5137 67.3552 68.2837 68.3912 68.6253 69.8675 72.4455 73.5992 74.7280 77.4419 78.3847 84.4968 85.1971 85.5103 267.0069 683.5148 683.6559 687.1676 689.1583 692.8394 693.6447 886.2515 887.1633 895.6919 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 0.753546 -0.374649 -0.411126 -0.357098 -0.765073 0.515672 0.546073 0.463734 0.477916 0.479246 -0.869659 0.470615 -0.855892 0.516572 0.500101 0.512262 -0.832514 0.471331 -0.830279 0.461431 -0.835515 0.471591 0.491716 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 4.2465 9.3746 9.4111 9.3571 8.7651 0.4843 0.4539 0.5363 0.5221 0.5208 8.8697 0.5294 8.8559 0.4834 0.4999 0.4877 8.8325 0.5287 8.8303 0.5386 8.8355 0.5284 0.5083 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 0.7535 -0.3746 -0.4111 -0.3571 -0.7651 0.5157 0.5461 0.4637 0.4779 0.4792 -0.8697 0.4706 -0.8559 0.5166 0.5001 0.5123 -0.8325 0.4713 -0.8303 0.4614 -0.8355 0.4716 0.4917 3.5786 1.0383 0.9987 1.0603 1.8747 0.7570 0.7072 0.7683 0.7661 0.7680 1.7085 0.7647 1.7562 0.7559 0.7750 0.7610 1.7415 0.7629 1.7245 0.7705 1.7404 0.7627 0.7436 3.5786 1.0383 0.9987 1.0603 1.8747 0.7570 0.7072 0.7683 0.7661 0.7680 1.7085 0.7647 1.7562 0.7559 0.7750 0.7610 1.7415 0.7629 1.7245 0.7705 1.7404 0.7627 0.7436 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9664 0.8176 1.0027 0.7183 0.1302 0.3870 0.7310 0.6221 0.3088 0.7671 0.7369 0.7294 0.7593 0.5941 0.5293 0.5294 0.2247 0.1768 0.2285 0.7598 0.7690 0.7598 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007526650 -781.983617753344 3.52560 -2.78012 0.74548 5.60064 -5.32951 0.27113 -1.82449 1.58618 -0.23831 0.82827 2.10530 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:-.0288,-.7503,.1792;-1.1055,-1.5326,-.1969;0,.4489,-.5718;-.0629,-.4616,1.5232;1.2466,-1.4761,-.1635;-1.3104,1.4468,-.2861;1.9919,-1.0729,-.9066;5.8364,.237,-1.0986;-1.2014,1.1802,2.8161;-3.2878,-.9247,-.4222;2.8495,-.6439,-1.7305;2.4807,-.0197,-2.3646;-2.1727,1.7701,.0706;-2.0575,1.8717,1.0958;3.6675,-.2319,-1.3299;-2.8796,1.041,-.1386;-1.7486,1.9203,2.5301;-2.4355,2.0528,3.1897;4.9761,.4667,-.738;5.1002,.6177,.2022;-3.7771,-.0949,-.3713;-4.3974,-.0748,-1.1063;1.1857,-2.4378,-.1663; 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 659.4954829088 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.030 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:-.0288,-.7503,.1792;-1.1055,-1.5326,-.1969;0,.4489,-.5718;-.0629,-.4616,1.5232;1.2466,-1.4761,-.1635;-1.3104,1.4468,-.2861;1.9919,-1.0729,-.9066;5.8364,.237,-1.0986;-1.2014,1.1802,2.8161;-3.2878,-.9247,-.4222;2.8495,-.6439,-1.7305;2.4807,-.0197,-2.3646;-2.1727,1.7701,.0706;-2.0575,1.8717,1.0958;3.6675,-.2319,-1.3299;-2.8796,1.041,-.1386;-1.7486,1.9203,2.5301;-2.4355,2.0528,3.1897;4.9761,.4667,-.738;5.1002,.6177,.2022;-3.7771,-.0949,-.3713;-4.3974,-.0748,-1.1063;1.1857,-2.4378,-.1663; -782.04815454 659.49548291 -1441.54363745 -2384.57471615 943.03107870 -1559.37749095 777.32933641 2.00607055 46.000001857244 46.000001857244 92.000003714487 -49.268997803683 -4.186976487614 -53.455974291297 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 -685.7401 -685.2028 -685.0410 -535.9486 -535.1617 -535.0610 -534.9878 -534.9850 -534.6044 -196.0215 -39.4290 -38.2081 -37.8846 -36.4303 -35.5967 -35.0397 -34.8499 -34.8092 -34.4232 -21.9310 -21.8245 -21.7278 -21.2809 -20.9531 -20.8521 -20.7912 -20.4467 -19.7524 -18.9287 -18.8542 -17.8909 -17.4913 -16.8101 -16.6368 -16.5112 -16.3888 -16.1787 -15.8400 -15.7676 -15.5528 -15.1026 -14.8754 -14.8133 -14.7503 -14.6618 -14.3780 -0.8707 -0.5924 -0.1913 0.1318 0.7257 1.6611 1.9027 1.9935 2.0271 4.0447 4.1099 4.5440 4.6507 5.2943 5.7021 5.9172 7.0219 7.9855 9.4873 9.7983 11.3046 16.5414 17.5974 17.8781 18.7504 19.0957 19.3261 19.8995 20.0485 20.6459 21.1173 21.9597 22.0319 22.0719 22.4580 22.7732 22.9188 23.0772 23.5240 24.2805 25.3487 25.7019 26.4286 27.0988 27.3513 27.4205 27.6805 27.9591 28.3710 28.5076 28.9716 29.1270 29.6709 29.8226 30.1103 30.5555 30.7149 30.9541 31.4693 32.0371 32.4707 33.1624 33.7217 34.3601 34.8588 35.6406 35.8192 36.9846 38.0718 41.3943 41.8360 41.9180 42.3478 43.2036 43.4589 43.7292 43.7865 43.8490 43.9198 43.9981 44.2849 44.3752 44.5612 44.6136 45.2558 45.4774 45.5965 45.7698 46.0234 46.1849 46.8178 47.1361 47.6535 48.3887 48.7649 48.8036 49.4251 52.5451 56.4845 59.8666 61.2377 61.4140 61.4480 62.5362 64.5772 64.9815 66.5134 67.3419 68.2855 68.4715 68.6236 69.8599 72.4648 73.5847 74.7309 77.4517 78.3616 84.4937 85.2098 85.5225 267.0132 683.5207 683.6670 687.1635 689.1642 692.8355 693.6455 886.2561 887.1721 895.7009 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 0.752986 -0.374146 -0.411264 -0.357220 -0.765038 0.515678 0.545976 0.463594 0.477931 0.479238 -0.869672 0.470622 -0.855729 0.516622 0.500162 0.512248 -0.832443 0.471367 -0.829925 0.461306 -0.835598 0.471572 0.491732 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 4.2470 9.3741 9.4113 9.3572 8.7650 0.4843 0.4540 0.5364 0.5221 0.5208 8.8697 0.5294 8.8557 0.4834 0.4998 0.4878 8.8324 0.5286 8.8299 0.5387 8.8356 0.5284 0.5083 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 0.7530 -0.3741 -0.4113 -0.3572 -0.7650 0.5157 0.5460 0.4636 0.4779 0.4792 -0.8697 0.4706 -0.8557 0.5166 0.5002 0.5122 -0.8324 0.4714 -0.8299 0.4613 -0.8356 0.4716 0.4917 3.5794 1.0390 0.9985 1.0600 1.8749 0.7570 0.7073 0.7684 0.7661 0.7680 1.7086 0.7647 1.7565 0.7558 0.7749 0.7611 1.7417 0.7629 1.7251 0.7705 1.7402 0.7627 0.7436 3.5794 1.0390 0.9985 1.0600 1.8749 0.7570 0.7073 0.7684 0.7661 0.7680 1.7086 0.7647 1.7565 0.7558 0.7749 0.7611 1.7417 0.7629 1.7251 0.7705 1.7402 0.7627 0.7436 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9672 0.8177 1.0025 0.7184 0.1299 0.3869 0.7310 0.6223 0.3090 0.7673 0.7368 0.7295 0.7593 0.5939 0.5290 0.5298 0.2249 0.1769 0.2282 0.7598 0.7692 0.7599 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007526860 -781.983634270334 3.54305 -2.79152 0.75154 5.61761 -5.34382 0.27380 -1.78445 1.55002 -0.23443 0.83351 2.11860 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:-.0296,-.7514,.1771;-1.1029,-1.5348,-.2034;.0001,.4493,-.5732;-.0685,-.4613,1.5205;1.2485,-1.4755,-.1604;-1.3115,1.448,-.2863;1.9927,-1.0726,-.9056;5.8366,.2392,-1.0985;-1.2003,1.1812,2.8151;-3.2902,-.9255,-.4189;2.8508,-.6451,-1.7298;2.4822,-.0232,-2.3658;-2.1734,1.7711,.0716;-2.0571,1.8736,1.0967;3.6688,-.2324,-1.3297;-2.8799,1.0419,-.1364;-1.7486,1.9211,2.5305;-2.4358,2.0509,3.1901;4.9758,.4675,-.7382;5.1001,.6164,.2022;-3.7779,-.0946,-.3697;-4.3964,-.0746,-1.1061;1.1863,-2.4375,-.166; 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 659.4339918842 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 0.037 sec Total time needed 0.044 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:-.0296,-.7514,.1771;-1.1029,-1.5348,-.2034;.0001,.4493,-.5732;-.0685,-.4613,1.5205;1.2485,-1.4755,-.1604;-1.3115,1.448,-.2863;1.9927,-1.0726,-.9056;5.8366,.2392,-1.0985;-1.2003,1.1812,2.8151;-3.2902,-.9255,-.4189;2.8508,-.6451,-1.7298;2.4822,-.0232,-2.3658;-2.1734,1.7711,.0716;-2.0571,1.8736,1.0967;3.6688,-.2324,-1.3297;-2.8799,1.0419,-.1364;-1.7486,1.9211,2.5305;-2.4358,2.0509,3.1901;4.9758,.4675,-.7382;5.1001,.6164,.2022;-3.7779,-.0946,-.3697;-4.3964,-.0746,-1.1061;1.1863,-2.4375,-.166; -782.04814352 659.43399188 -1441.48213540 -2384.45398604 942.97185063 -1559.37751350 777.32936998 2.00607049 46.000001328661 46.000001328661 92.000002657322 -49.268939583997 -4.186950314024 -53.455889898021 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 -685.7304 -685.2053 -685.0412 -535.9501 -535.1639 -535.0607 -534.9898 -534.9826 -534.6075 -196.0183 -39.4232 -38.2030 -37.8884 -36.4326 -35.5944 -35.0403 -34.8520 -34.8096 -34.4246 -21.9242 -21.8271 -21.7213 -21.2787 -20.9567 -20.8493 -20.7930 -20.4455 -19.7490 -18.9264 -18.8516 -17.8900 -17.4932 -16.8095 -16.6382 -16.5112 -16.3899 -16.1805 -15.8369 -15.7667 -15.5510 -15.1020 -14.8764 -14.8125 -14.7518 -14.6620 -14.3802 -0.8718 -0.5923 -0.1921 0.1307 0.7274 1.6585 1.9005 1.9916 2.0251 4.0427 4.1110 4.5419 4.6523 5.2951 5.7013 5.9186 7.0201 7.9833 9.4892 9.8031 11.3112 16.5447 17.6016 17.8822 18.7536 19.0944 19.3249 19.8980 20.0502 20.6431 21.1148 21.9617 22.0377 22.0739 22.4554 22.7723 22.9209 23.0762 23.5285 24.2787 25.3391 25.7017 26.4244 27.1024 27.3468 27.4199 27.6830 27.9625 28.3739 28.5052 28.9732 29.1269 29.6662 29.8317 30.1114 30.5656 30.7167 30.9607 31.4693 32.0292 32.4764 33.1594 33.7231 34.3606 34.8538 35.6264 35.7798 36.9841 38.0715 41.4034 41.8337 41.9208 42.3441 43.2008 43.4589 43.7302 43.7877 43.8478 43.9183 43.9955 44.2830 44.3741 44.5553 44.6122 45.2576 45.4759 45.5987 45.7652 46.0217 46.1840 46.8165 47.1407 47.6465 48.3940 48.7612 48.8021 49.4250 52.5442 56.4832 59.8887 61.2347 61.4087 61.4460 62.5229 64.5921 64.9937 66.5117 67.3276 68.2872 68.4702 68.6221 69.8473 72.4805 73.5708 74.7368 77.4497 78.3348 84.4714 85.2207 85.5374 267.0064 683.5180 683.6663 687.1600 689.1674 692.8325 693.6471 886.2519 887.1787 895.7050 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 0.752868 -0.373483 -0.411950 -0.357230 -0.765025 0.515672 0.545927 0.463586 0.477946 0.479168 -0.869764 0.470644 -0.855655 0.516686 0.500238 0.512261 -0.832399 0.471385 -0.829819 0.461298 -0.835541 0.471532 0.491657 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 4.2471 9.3735 9.4120 9.3572 8.7650 0.4843 0.4541 0.5364 0.5221 0.5208 8.8698 0.5294 8.8557 0.4833 0.4998 0.4877 8.8324 0.5286 8.8298 0.5387 8.8355 0.5285 0.5083 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 0.7529 -0.3735 -0.4120 -0.3572 -0.7650 0.5157 0.5459 0.4636 0.4779 0.4792 -0.8698 0.4706 -0.8557 0.5167 0.5002 0.5123 -0.8324 0.4714 -0.8298 0.4613 -0.8355 0.4715 0.4917 3.5796 1.0399 0.9975 1.0600 1.8751 0.7570 0.7073 0.7684 0.7661 0.7680 1.7085 0.7647 1.7566 0.7558 0.7748 0.7611 1.7418 0.7629 1.7253 0.7705 1.7402 0.7627 0.7437 3.5796 1.0399 0.9975 1.0600 1.8751 0.7570 0.7073 0.7684 0.7661 0.7680 1.7085 0.7647 1.7566 0.7558 0.7748 0.7611 1.7418 0.7629 1.7253 0.7705 1.7402 0.7627 0.7437 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9684 0.8169 1.0024 0.7184 0.1299 0.3869 0.7311 0.6224 0.3090 0.7673 0.7368 0.7298 0.7593 0.5937 0.5287 0.5302 0.2251 0.1770 0.2278 0.7597 0.7692 0.7599 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007525864 -781.983641915694 3.55061 -2.79745 0.75316 5.62031 -5.34882 0.27149 -1.76166 1.53073 -0.23092 0.83324 2.11792 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:-.0284,-.7508,.1799;-1.0969,-1.5378,-.2026;-.0007,.451,-.5714;-.0707,-.4573,1.5224;1.2535,-1.471,-.1529;-1.3138,1.4488,-.2836;1.9955,-1.0679,-.9013;5.8429,.2246,-1.102;-1.2019,1.1819,2.8148;-3.299,-.9261,-.4181;2.8515,-.6443,-1.7292;2.4825,-.0232,-2.3652;-2.176,1.7721,.0735;-2.0613,1.8739,1.0991;3.6726,-.2337,-1.3326;-2.8821,1.044,-.1362;-1.7552,1.9191,2.5329;-2.444,2.0408,3.1925;4.9824,.4624,-.7467;5.106,.6221,.1921;-3.7825,-.0923,-.3736;-4.3956,-.0712,-1.1144;1.191,-2.4333,-.1618; 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 659.1533326165 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.115 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:-.0284,-.7508,.1799;-1.0969,-1.5378,-.2026;-.0007,.451,-.5714;-.0707,-.4573,1.5224;1.2535,-1.471,-.1529;-1.3138,1.4488,-.2836;1.9955,-1.0679,-.9013;5.8429,.2246,-1.102;-1.2019,1.1819,2.8148;-3.299,-.9261,-.4181;2.8515,-.6443,-1.7292;2.4825,-.0232,-2.3652;-2.176,1.7721,.0735;-2.0613,1.8739,1.0991;3.6726,-.2337,-1.3326;-2.8821,1.044,-.1362;-1.7552,1.9191,2.5329;-2.444,2.0408,3.1925;4.9824,.4624,-.7467;5.106,.6221,.1921;-3.7825,-.0923,-.3736;-4.3956,-.0712,-1.1144;1.191,-2.4333,-.1618; -782.04807058 659.15333262 -1441.20140319 -2383.89760030 942.69619711 -1559.37438616 777.32631559 2.00607435 46.000000618272 46.000000618272 92.000001236545 -49.268568658929 -4.186874256746 -53.455442915675 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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-17.8886 -17.4948 -16.8062 -16.6391 -16.5108 -16.3884 -16.1839 -15.8306 -15.7629 -15.5473 -15.0992 -14.8770 -14.8118 -14.7521 -14.6575 -14.3834 -0.8752 -0.5933 -0.1954 0.1304 0.7296 1.6558 1.8955 1.9862 2.0216 4.0383 4.1145 4.5371 4.6540 5.2965 5.7018 5.9156 7.0213 7.9818 9.4882 9.8149 11.3184 16.5450 17.6087 17.8897 18.7532 19.0980 19.3252 19.8960 20.0547 20.6341 21.1003 21.9642 22.0428 22.0765 22.4608 22.7679 22.9201 23.0734 23.5297 24.2761 25.3257 25.7036 26.4052 27.1072 27.3403 27.4249 27.6978 27.9692 28.3735 28.5068 28.9747 29.1270 29.6583 29.8395 30.1123 30.5805 30.7171 30.9676 31.4709 32.0231 32.4871 33.1562 33.7204 34.3554 34.8563 35.5864 35.7322 36.9795 38.0776 41.4097 41.8313 41.9222 42.3369 43.1938 43.4609 43.7290 43.7906 43.8428 43.9158 43.9937 44.2833 44.3734 44.5522 44.6138 45.2551 45.4716 45.6034 45.7645 46.0225 46.1787 46.8192 47.1470 47.6357 48.4001 48.7558 48.8009 49.4238 52.5369 56.4773 59.9187 61.2252 61.3951 61.4405 62.5036 64.6039 65.0131 66.5158 67.3202 68.2847 68.4615 68.6177 69.8272 72.5019 73.5585 74.7254 77.4496 78.3111 84.4409 85.2323 85.5541 266.9919 683.5116 683.6652 687.1467 689.1740 692.8230 693.6572 886.2476 887.1868 895.7058 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 0.752758 -0.372618 -0.412865 -0.357371 -0.764763 0.515735 0.545803 0.463656 0.478004 0.478884 -0.869954 0.470719 -0.855675 0.516782 0.500386 0.512249 -0.832438 0.471420 -0.829790 0.461332 -0.835127 0.471450 0.491423 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 4.2472 9.3726 9.4129 9.3574 8.7648 0.4843 0.4542 0.5363 0.5220 0.5211 8.8700 0.5293 8.8557 0.4832 0.4996 0.4878 8.8324 0.5286 8.8298 0.5387 8.8351 0.5285 0.5086 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 0.7528 -0.3726 -0.4129 -0.3574 -0.7648 0.5157 0.5458 0.4637 0.4780 0.4789 -0.8700 0.4707 -0.8557 0.5168 0.5004 0.5122 -0.8324 0.4714 -0.8298 0.4613 -0.8351 0.4715 0.4914 3.5797 1.0410 0.9964 1.0598 1.8755 0.7571 0.7074 0.7683 0.7662 0.7679 1.7082 0.7646 1.7565 0.7557 0.7746 0.7612 1.7419 0.7628 1.7254 0.7705 1.7405 0.7628 0.7438 3.5797 1.0410 0.9964 1.0598 1.8755 0.7571 0.7074 0.7683 0.7662 0.7679 1.7082 0.7646 1.7565 0.7557 0.7746 0.7612 1.7419 0.7628 1.7254 0.7705 1.7405 0.7628 0.7438 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9706 0.8154 1.0019 0.7186 0.1302 0.3868 0.7314 0.6221 0.3092 0.7673 0.7366 0.7309 0.7592 0.5933 0.5283 0.5311 0.2253 0.1772 0.2272 0.7597 0.7692 0.7600 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007520649 -781.983642806523 3.54228 -2.78930 0.75297 5.60941 -5.34236 0.26705 -1.78056 1.54589 -0.23467 0.83268 2.11650 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:-.0284,-.7508,.1799;-1.0969,-1.5378,-.2026;-.0007,.451,-.5714;-.0707,-.4573,1.5224;1.2535,-1.471,-.1529;-1.3138,1.4488,-.2836;1.9955,-1.0679,-.9013;5.8429,.2246,-1.102;-1.2019,1.1819,2.8148;-3.299,-.9261,-.4181;2.8515,-.6443,-1.7292;2.4825,-.0232,-2.3652;-2.176,1.7721,.0735;-2.0613,1.8739,1.0991;3.6726,-.2337,-1.3326;-2.8821,1.044,-.1362;-1.7552,1.9191,2.5329;-2.444,2.0408,3.1925;4.9824,.4624,-.7467;5.106,.6221,.1921;-3.7825,-.0923,-.3736;-4.3956,-.0712,-1.1144;1.191,-2.4333,-.1618; 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 659.1533326165 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 0.013 sec Total time needed 0.059 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:-.0284,-.7508,.1799;-1.0969,-1.5378,-.2026;-.0007,.451,-.5714;-.0707,-.4573,1.5224;1.2535,-1.471,-.1529;-1.3138,1.4488,-.2836;1.9955,-1.0679,-.9013;5.8429,.2246,-1.102;-1.2019,1.1819,2.8148;-3.299,-.9261,-.4181;2.8515,-.6443,-1.7292;2.4825,-.0232,-2.3652;-2.176,1.7721,.0735;-2.0613,1.8739,1.0991;3.6726,-.2337,-1.3326;-2.8821,1.044,-.1362;-1.7552,1.9191,2.5329;-2.444,2.0408,3.1925;4.9824,.4624,-.7467;5.106,.6221,.1921;-3.7825,-.0923,-.3736;-4.3956,-.0712,-1.1144;1.191,-2.4333,-.1618; -782.04808861 659.15333262 -1441.20142123 -2383.89869571 942.69727449 -1559.37553978 777.32745117 2.00607291 46.000000618849 46.000000618849 92.000001237698 -49.268600861006 -4.186874953951 -53.455475814957 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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-17.8887 -17.4951 -16.8072 -16.6393 -16.5117 -16.3883 -16.1833 -15.8310 -15.7635 -15.5473 -15.0991 -14.8774 -14.8127 -14.7521 -14.6591 -14.3836 -0.8753 -0.5934 -0.1954 0.1298 0.7293 1.6558 1.8955 1.9861 2.0215 4.0383 4.1140 4.5370 4.6541 5.2964 5.7016 5.9162 7.0206 7.9809 9.4881 9.8147 11.3186 16.5452 17.6082 17.8898 18.7534 19.0979 19.3249 19.8960 20.0547 20.6340 21.1002 21.9641 22.0424 22.0757 22.4607 22.7678 22.9200 23.0728 23.5296 24.2757 25.3246 25.7032 26.4047 27.1067 27.3401 27.4248 27.6977 27.9689 28.3736 28.5066 28.9745 29.1269 29.6582 29.8392 30.1123 30.5800 30.7172 30.9672 31.4713 32.0228 32.4869 33.1564 33.7205 34.3557 34.8560 35.5865 35.7307 36.9790 38.0771 41.4095 41.8311 41.9223 42.3379 43.1937 43.4609 43.7295 43.7907 43.8423 43.9153 43.9937 44.2834 44.3732 44.5521 44.6138 45.2551 45.4713 45.6034 45.7633 46.0218 46.1793 46.8181 47.1462 47.6341 48.4000 48.7556 48.8004 49.4231 52.5364 56.4760 59.9179 61.2249 61.3947 61.4404 62.5029 64.6042 65.0130 66.5157 67.3204 68.2842 68.4614 68.6175 69.8260 72.5023 73.5592 74.7262 77.4480 78.3096 84.4399 85.2329 85.5543 266.9923 683.5113 683.6648 687.1453 689.1701 692.8258 693.6538 886.2438 887.1886 895.7058 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 0.752825 -0.372588 -0.412929 -0.357351 -0.764932 0.515723 0.545823 0.463657 0.478003 0.478906 -0.869907 0.470707 -0.855602 0.516765 0.500377 0.512240 -0.832435 0.471415 -0.829796 0.461335 -0.835187 0.471470 0.491481 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 4.2472 9.3726 9.4129 9.3574 8.7649 0.4843 0.4542 0.5363 0.5220 0.5211 8.8699 0.5293 8.8556 0.4832 0.4996 0.4878 8.8324 0.5286 8.8298 0.5387 8.8352 0.5285 0.5085 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 0.7528 -0.3726 -0.4129 -0.3574 -0.7649 0.5157 0.5458 0.4637 0.4780 0.4789 -0.8699 0.4707 -0.8556 0.5168 0.5004 0.5122 -0.8324 0.4714 -0.8298 0.4613 -0.8352 0.4715 0.4915 3.5796 1.0411 0.9963 1.0598 1.8753 0.7571 0.7074 0.7683 0.7662 0.7678 1.7083 0.7646 1.7566 0.7557 0.7747 0.7612 1.7419 0.7628 1.7254 0.7705 1.7404 0.7627 0.7438 3.5796 1.0411 0.9963 1.0598 1.8753 0.7571 0.7074 0.7683 0.7662 0.7678 1.7083 0.7646 1.7566 0.7557 0.7747 0.7612 1.7419 0.7628 1.7254 0.7705 1.7404 0.7627 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9707 0.8153 1.0019 0.7185 0.1301 0.3868 0.7313 0.6221 0.3093 0.7673 0.7366 0.7309 0.7592 0.5933 0.5284 0.5311 0.2253 0.1772 0.2271 0.7597 0.7692 0.7600 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007520649 -781.983660838329 3.54228 -2.78940 0.75287 5.60941 -5.34244 0.26697 -1.78056 1.54587 -0.23468 0.83257 2.11622