Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1283,-.4827,2.0273;1.4699,-.5384,2.9213;.3945,.2088,2.035;-2.1778,-.1831,-.4947;1.499,-.6516,-1.4296;-.8042,1.2098,1.8453;-1.4992,.6515,1.4297;-.1287,-2.3859,.5928;.3806,-1.8036,1.1995;-.5288,1.8152,1.1388;-.0498,-3.2793,.9297;-2.3697,-.506,.3984;-1.8266,-1.3022,.485;.8041,-1.2098,-1.8453;.5286,-1.8152,-1.1389;.1283,2.386,-.5926;-.3806,1.8036,-1.1997;.0489,3.2795,-.929;-1.1285,.4827,-2.0272;-1.47,.5387,-2.9213;-.3942,-.2083,-2.0351;2.3696,.5058,-.3982;1.8267,1.3022,-.4849;2.1774,.183,.4949; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.8535355009 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 2.879e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 0 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1283,-.4827,2.0273;1.4699,-.5384,2.9213;.3945,.2088,2.035;-2.1778,-.1831,-.4947;1.499,-.6516,-1.4296;-.8042,1.2098,1.8453;-1.4992,.6515,1.4297;-.1287,-2.3859,.5928;.3806,-1.8036,1.1995;-.5288,1.8152,1.1388;-.0498,-3.2793,.9297;-2.3697,-.506,.3984;-1.8266,-1.3022,.485;.8041,-1.2098,-1.8453;.5286,-1.8152,-1.1389;.1283,2.386,-.5926;-.3806,1.8036,-1.1997;.0489,3.2795,-.929;-1.1285,.4827,-2.0272;-1.47,.5387,-2.9213;-.3942,-.2083,-2.0351;2.3696,.5058,-.3982;1.8267,1.3022,-.4849;2.1774,.183,.4949; -610.26582845 509.85353550 -1120.11936395 -1857.53010296 737.41073901 -1216.81969269 606.55386425 2.00611976 40.000051706984 40.000051706984 80.000103413967 -40.085911485659 -3.575722770086 -43.661634255745 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 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26.9779 27.5110 27.9660 28.3273 28.3283 28.9472 28.9742 29.8362 29.8966 30.0368 30.6930 31.0227 31.3623 31.6263 32.1093 32.6847 33.3241 33.7075 34.2556 35.6820 35.7517 36.9679 36.9854 38.0643 38.1558 40.4339 45.3454 47.7638 48.0561 48.1593 48.1990 48.2622 48.3699 48.4157 48.4523 48.5622 48.6209 48.7425 48.7821 48.8952 49.0490 49.1022 49.2043 49.3455 49.4109 49.5519 50.1977 50.2350 51.4427 51.5404 52.8757 53.1783 53.4464 53.7742 54.1372 54.5246 54.7281 55.7072 66.9654 67.1880 69.0590 69.1129 69.5125 69.8437 70.2631 70.3852 73.4142 73.5941 73.9374 73.9635 74.7735 74.9251 76.7913 76.8574 685.6158 690.1631 692.1697 692.4572 693.1701 694.1677 696.2814 696.5422 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.892915 0.429193 0.466299 0.437657 0.451098 -0.899794 0.451099 -0.876876 0.459280 0.443191 0.427771 -0.879470 0.434557 -0.899770 0.443187 -0.876880 0.459262 0.427773 -0.892895 0.429186 0.466296 -0.879450 0.434538 0.437663 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8929 0.5708 0.5337 0.5623 0.5489 8.8998 0.5489 8.8769 0.5407 0.5568 0.5722 8.8795 0.5654 8.8998 0.5568 8.8769 0.5407 0.5722 8.8929 0.5708 0.5337 8.8794 0.5655 0.5623 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8929 0.4292 0.4663 0.4377 0.4511 -0.8998 0.4511 -0.8769 0.4593 0.4432 0.4278 -0.8795 0.4346 -0.8998 0.4432 -0.8769 0.4593 0.4278 -0.8929 0.4292 0.4663 -0.8794 0.4345 0.4377 1.6635 0.7983 0.8086 0.8227 0.8225 1.6579 0.8225 1.6694 0.8112 0.8193 0.7993 1.6604 0.8234 1.6579 0.8192 1.6694 0.8112 0.7993 1.6635 0.7983 0.8086 1.6604 0.8234 0.8227 1.6635 0.7983 0.8086 0.8227 0.8225 1.6579 0.8225 1.6694 0.8112 0.8193 0.7993 1.6604 0.8234 1.6579 0.8192 1.6694 0.8112 0.7993 1.6635 0.7983 0.8086 1.6604 0.8234 0.8227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7946 0.5843 0.1510 0.2210 0.7278 0.6686 0.1551 0.6686 0.7181 0.1551 0.6540 0.7965 0.1003 0.1004 0.7360 0.7182 0.2210 0.6540 0.7965 0.1510 0.7946 0.5843 0.7361 0.7278 0 1 0 2 0 8 2 5 3 11 4 13 4 21 5 6 5 9 6 11 7 8 7 10 7 14 9 15 11 12 13 14 13 20 15 16 15 17 16 18 18 19 18 20 21 22 21 23 -0.009489910 -610.202141043404 0.00052 -0.00007 0.00045 0.00079 -0.00020 0.00059 -0.00031 0.00002 -0.00029 0.00080 0.00203 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1291,-.4814,2.0263;1.47,-.5384,2.9205;.3915,.2066,2.0353;-2.1771,-.1806,-.4925;1.5012,-.6549,-1.4274;-.8038,1.2095,1.8439;-1.5012,.6551,1.4275;-.1274,-2.3858,.5927;.3799,-1.8027,1.2004;-.5258,1.8145,1.1379;-.0467,-3.2796,.9281;-2.3708,-.5066,.3989;-1.8278,-1.3027,.4838;.8038,-1.2092,-1.8441;.5259,-1.8146,-1.1384;.1277,2.3859,-.5929;-.381,1.803,-1.1996;.0459,3.2799,-.9275;-1.1288,.482,-2.0266;-1.4696,.5387,-2.9209;-.3929,-.2077,-2.0346;2.3707,.5066,-.3988;1.828,1.3029,-.4836;2.177,.1806,.4926; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.8947862512 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 2.876e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1291,-.4814,2.0263;1.47,-.5384,2.9205;.3915,.2066,2.0353;-2.1771,-.1806,-.4925;1.5012,-.6549,-1.4274;-.8038,1.2095,1.8439;-1.5012,.6551,1.4275;-.1274,-2.3858,.5927;.3799,-1.8027,1.2004;-.5258,1.8145,1.1379;-.0467,-3.2796,.9281;-2.3708,-.5066,.3989;-1.8278,-1.3027,.4838;.8038,-1.2092,-1.8441;.5259,-1.8146,-1.1384;.1277,2.3859,-.5929;-.381,1.803,-1.1996;.0459,3.2799,-.9275;-1.1288,.482,-2.0266;-1.4696,.5387,-2.9209;-.3929,-.2077,-2.0346;2.3707,.5066,-.3988;1.828,1.3029,-.4836;2.177,.1806,.4926; -610.26582844 509.89478625 -1120.16061469 -1857.61102403 737.45040934 -1216.82038585 606.55455741 2.00611861 40.000053145148 40.000053145148 80.000106290297 -40.086069000074 -3.575761723936 -43.661830724010 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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26.9831 27.5094 27.9630 28.3241 28.3328 28.9495 28.9810 29.8424 29.8917 30.0392 30.6879 31.0180 31.3615 31.6387 32.1143 32.6811 33.3239 33.7048 34.2526 35.6762 35.7581 36.9819 36.9876 38.0513 38.1593 40.4317 45.3483 47.7621 48.0565 48.1651 48.2016 48.2640 48.3705 48.4163 48.4532 48.5617 48.6181 48.7415 48.7829 48.8916 49.0463 49.0981 49.2081 49.3450 49.4081 49.5509 50.1977 50.2328 51.4485 51.5466 52.8656 53.1786 53.4484 53.7743 54.1415 54.5190 54.7354 55.7150 66.9697 67.1920 69.0563 69.1161 69.5159 69.8461 70.2661 70.3930 73.4156 73.5848 73.9419 73.9667 74.7728 74.9395 76.8047 76.8722 685.6177 690.1742 692.1699 692.4553 693.1730 694.1699 696.2860 696.5456 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.892982 0.429177 0.466447 0.437664 0.451103 -0.899829 0.451064 -0.876956 0.459199 0.443248 0.427814 -0.879413 0.434508 -0.899821 0.443246 -0.876955 0.459261 0.427807 -0.893026 0.429194 0.466439 -0.879467 0.434565 0.437714 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8930 0.5708 0.5336 0.5623 0.5489 8.8998 0.5489 8.8770 0.5408 0.5568 0.5722 8.8794 0.5655 8.8998 0.5568 8.8770 0.5407 0.5722 8.8930 0.5708 0.5336 8.8795 0.5654 0.5623 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8930 0.4292 0.4664 0.4377 0.4511 -0.8998 0.4511 -0.8770 0.4592 0.4432 0.4278 -0.8794 0.4345 -0.8998 0.4432 -0.8770 0.4593 0.4278 -0.8930 0.4292 0.4664 -0.8795 0.4346 0.4377 1.6635 0.7983 0.8084 0.8227 0.8225 1.6578 0.8225 1.6693 0.8113 0.8193 0.7993 1.6604 0.8235 1.6578 0.8192 1.6693 0.8113 0.7993 1.6634 0.7983 0.8084 1.6604 0.8234 0.8226 1.6635 0.7983 0.8084 0.8227 0.8225 1.6578 0.8225 1.6693 0.8113 0.8193 0.7993 1.6604 0.8235 1.6578 0.8192 1.6693 0.8113 0.7993 1.6634 0.7983 0.8084 1.6604 0.8234 0.8226 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7946 0.5840 0.1513 0.2211 0.7277 0.6687 0.1550 0.6688 0.7178 0.1550 0.6539 0.7965 0.1006 0.1007 0.7363 0.7179 0.2211 0.6539 0.7965 0.1512 0.7946 0.5840 0.7363 0.7277 0 1 0 2 0 8 2 5 3 11 4 13 4 21 5 6 5 9 6 11 7 8 7 10 7 14 9 15 11 12 13 14 13 20 15 16 15 17 16 18 18 19 18 20 21 22 21 23 -0.009491736 -610.202133613838 -0.00304 0.00070 -0.00234 -0.00179 0.00042 -0.00137 0.00215 -0.00040 0.00176 0.00323 0.00821 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.128,-.4821,2.0263;1.4689,-.5381,2.9205;.3942,.2101,2.0328;-2.1773,-.1806,-.4933;1.5007,-.6541,-1.4286;-.8033,1.2094,1.8434;-1.5009,.654,1.4287;-.1279,-2.3858,.5929;.3806,-1.8028,1.1996;-.5262,1.8134,1.1361;-.0446,-3.2802,.9261;-2.3719,-.5054,.3983;-1.8301,-1.3022,.4841;.803,-1.2095,-1.8433;.5259,-1.8134,-1.1359;.1272,2.3858,-.5924;-.3802,1.8026,-1.1999;.0438,3.2803,-.9256;-1.1284,.4819,-2.026;-1.4691,.5385,-2.9203;-.3932,-.2089,-2.0334;2.3717,.5053,-.3981;1.8301,1.3021,-.4842;2.1769,.1806,.4935; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.9276830454 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 2.872e-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 0.008 sec Total time needed 0.016 sec 0 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.128,-.4821,2.0263;1.4689,-.5381,2.9205;.3942,.2101,2.0328;-2.1773,-.1806,-.4933;1.5007,-.6541,-1.4286;-.8033,1.2094,1.8434;-1.5009,.654,1.4287;-.1279,-2.3858,.5929;.3806,-1.8028,1.1996;-.5262,1.8134,1.1361;-.0446,-3.2802,.9261;-2.3719,-.5054,.3983;-1.8301,-1.3022,.4841;.803,-1.2095,-1.8433;.5259,-1.8134,-1.1359;.1272,2.3858,-.5924;-.3802,1.8026,-1.1999;.0438,3.2803,-.9256;-1.1284,.4819,-2.026;-1.4691,.5385,-2.9203;-.3932,-.2089,-2.0334;2.3717,.5053,-.3981;1.8301,1.3021,-.4842;2.1769,.1806,.4935; -610.26583110 509.92768305 -1120.19351414 -1857.67530554 737.48179139 -1216.82089907 606.55506798 2.00611777 40.000052229949 40.000052229949 80.000104459898 -40.086152484434 -3.575794230586 -43.661946715020 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5521 -530.5512 -530.4591 -530.4582 -529.7709 -529.7698 -529.7149 -529.7123 -30.7744 -30.6376 -30.3630 -30.2333 -29.9127 -29.7795 -29.4976 -29.3710 -16.8086 -16.7722 -16.2892 -16.2518 -15.6774 -15.6159 -15.5925 -15.5191 -13.5647 -13.0189 -12.8420 -12.2260 -12.2225 -11.9146 -11.7874 -11.1141 -10.4515 -10.3621 -10.2763 -10.2278 -9.8048 -9.7369 -9.4471 -9.4175 2.4266 3.3020 3.8254 4.2225 5.3258 5.3810 6.4299 7.1454 7.4084 8.1905 8.4481 8.8444 8.9517 9.3677 9.6665 10.2013 21.9461 22.8071 23.1602 23.1631 23.3043 23.6722 24.3894 24.6818 24.8988 24.9174 25.5046 26.0679 26.5211 26.6883 26.9843 27.5127 27.9570 28.3276 28.3337 28.9406 28.9818 29.8451 29.8863 30.0380 30.6917 31.0248 31.3590 31.6351 32.1128 32.6867 33.3230 33.7107 34.2504 35.6805 35.7658 36.9740 36.9913 38.0678 38.1581 40.4386 45.3502 47.7658 48.0576 48.1638 48.2041 48.2656 48.3710 48.4152 48.4523 48.5608 48.6186 48.7395 48.7813 48.8910 49.0433 49.0988 49.2045 49.3412 49.4100 49.5518 50.1948 50.2347 51.4445 51.5492 52.8664 53.1764 53.4463 53.7771 54.1398 54.5067 54.7321 55.7220 66.9687 67.1869 69.0608 69.1163 69.5206 69.8461 70.2664 70.3893 73.4236 73.5903 73.9435 73.9729 74.7685 74.9321 76.8280 76.8943 685.6185 690.1881 692.1631 692.4533 693.1681 694.1778 696.2926 696.5524 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.893125 0.429210 0.466447 0.437692 0.451097 -0.899864 0.451115 -0.877042 0.459345 0.443278 0.427821 -0.879379 0.434528 -0.899845 0.443272 -0.877050 0.459295 0.427826 -0.893086 0.429191 0.466456 -0.879326 0.434472 0.437675 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8931 0.5708 0.5336 0.5623 0.5489 8.8999 0.5489 8.8770 0.5407 0.5567 0.5722 8.8794 0.5655 8.8998 0.5567 8.8771 0.5407 0.5722 8.8931 0.5708 0.5335 8.8793 0.5655 0.5623 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8931 0.4292 0.4664 0.4377 0.4511 -0.8999 0.4511 -0.8770 0.4593 0.4433 0.4278 -0.8794 0.4345 -0.8998 0.4433 -0.8771 0.4593 0.4278 -0.8931 0.4292 0.4665 -0.8793 0.4345 0.4377 1.6633 0.7983 0.8084 0.8227 0.8225 1.6579 0.8225 1.6692 0.8112 0.8193 0.7993 1.6605 0.8233 1.6579 0.8193 1.6692 0.8112 0.7993 1.6634 0.7983 0.8084 1.6605 0.8234 0.8227 1.6633 0.7983 0.8084 0.8227 0.8225 1.6579 0.8225 1.6692 0.8112 0.8193 0.7993 1.6605 0.8233 1.6579 0.8193 1.6692 0.8112 0.7993 1.6634 0.7983 0.8084 1.6605 0.8234 0.8227 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7946 0.5836 0.1513 0.2214 0.7276 0.6689 0.1549 0.6688 0.7175 0.1549 0.6537 0.7965 0.1011 0.1011 0.7366 0.7175 0.2213 0.6537 0.7965 0.1513 0.7946 0.5837 0.7367 0.7276 0 1 0 2 0 8 2 5 3 11 4 13 4 21 5 6 5 9 6 11 7 8 7 10 7 14 9 15 11 12 13 14 13 20 15 16 15 17 16 18 18 19 18 20 21 22 21 23 -0.009493223 -610.202135661905 0.00210 -0.00039 0.00171 0.00186 -0.00044 0.00142 -0.00159 0.00023 -0.00137 0.00261 0.00663 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.128,-.4821,2.0263;1.4689,-.5381,2.9205;.3942,.2101,2.0328;-2.1773,-.1806,-.4933;1.5007,-.6541,-1.4286;-.8033,1.2094,1.8434;-1.5009,.654,1.4287;-.1279,-2.3858,.5929;.3806,-1.8028,1.1996;-.5262,1.8134,1.1361;-.0446,-3.2802,.9261;-2.3719,-.5054,.3983;-1.8301,-1.3022,.4841;.803,-1.2095,-1.8433;.5259,-1.8134,-1.1359;.1272,2.3858,-.5924;-.3802,1.8026,-1.1999;.0438,3.2803,-.9256;-1.1284,.4819,-2.026;-1.4691,.5385,-2.9203;-.3932,-.2089,-2.0334;2.3717,.5053,-.3981;1.8301,1.3021,-.4842;2.1769,.1806,.4935; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.9276830454 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 2.872e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.128,-.4821,2.0263;1.4689,-.5381,2.9205;.3942,.2101,2.0328;-2.1773,-.1806,-.4933;1.5007,-.6541,-1.4286;-.8033,1.2094,1.8434;-1.5009,.654,1.4287;-.1279,-2.3858,.5929;.3806,-1.8028,1.1996;-.5262,1.8134,1.1361;-.0446,-3.2802,.9261;-2.3719,-.5054,.3983;-1.8301,-1.3022,.4841;.803,-1.2095,-1.8433;.5259,-1.8134,-1.1359;.1272,2.3858,-.5924;-.3802,1.8026,-1.1999;.0438,3.2803,-.9256;-1.1284,.4819,-2.026;-1.4691,.5385,-2.9203;-.3932,-.2089,-2.0334;2.3717,.5053,-.3981;1.8301,1.3021,-.4842;2.1769,.1806,.4935; 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