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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7972,-2.188,.6153;-1.3911,-2.8069,.1891;-1.2881,-1.3517,.6843;1.0342,1.3022,1.1787;-1.0485,.8667,1.0238;.4679,-.5503,-1.6587;-.9609,.5543,-2.1055;-1.3684,.6154,-1.2231;2.2913,.7841,.2893;2.6309,1.432,-.33;-1.6123,.1324,-2.6667;1.9418,.0373,-.267;-1.8114,.4228,.5467;-2.6138,.8115,.8991;.2276,1.4977,1.7314;.4123,1.098,2.5841;1.1251,-1.0799,-1.1725;.5932,-1.6109,-.5551; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.5330773282 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 2.890e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7972,-2.188,.6153;-1.3911,-2.8069,.1891;-1.2881,-1.3517,.6843;1.0342,1.3022,1.1787;-1.0485,.8667,1.0238;.4679,-.5503,-1.6587;-.9609,.5543,-2.1055;-1.3684,.6154,-1.2231;2.2913,.7841,.2893;2.6309,1.432,-.33;-1.6123,.1324,-2.6667;1.9418,.0373,-.267;-1.8114,.4228,.5467;-2.6138,.8115,.8991;.2276,1.4977,1.7314;.4123,1.098,2.5841;1.1251,-1.0799,-1.1725;.5932,-1.6109,-.5551; -457.67804271 297.53307733 -755.21112003 -1223.63106867 468.41994864 -912.65589745 454.97785474 2.00593477 30.000078558718 30.000078558718 60.000157117437 -30.071604959949 -2.677924908689 -32.749529868638 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6043 -530.0869 -530.0788 -530.0753 -529.7625 -529.4228 -30.7204 -30.1656 -30.0984 -30.0713 -29.6375 -29.2100 -16.7134 -16.0833 -16.0539 -16.0027 -15.6840 -15.3047 -13.4377 -12.7975 -12.1042 -11.9588 -11.7887 -11.1107 -10.4616 -9.9762 -9.8922 -9.7824 -9.6757 -9.2607 2.6811 4.0196 4.1313 4.1743 4.7983 6.4252 7.5067 8.0530 8.5092 9.1953 9.8341 10.3647 22.0471 22.5857 23.3121 23.8064 24.3608 24.5402 24.8870 25.6523 25.8205 26.3016 26.6847 26.9452 27.7032 28.0278 28.1334 28.6319 29.4362 30.0758 30.6266 31.0994 31.7287 32.5131 32.7730 33.4779 33.5163 34.0270 34.3240 36.2020 36.8117 38.4912 47.3455 47.9307 47.9996 48.0293 48.3803 48.5018 48.6676 48.7217 48.7795 48.8714 48.8785 48.9417 49.2541 49.4027 49.4499 49.6283 50.0474 51.2827 52.1643 52.2668 53.3298 54.1582 54.5764 55.3110 67.5297 68.3076 69.0574 69.2306 69.5804 70.4419 73.5942 73.7312 74.8780 75.4268 76.4676 77.5690 687.6225 688.9976 691.5319 694.5780 695.4405 696.5089 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.856832 0.413316 0.442136 0.466685 0.474479 0.437552 -0.858219 0.445474 -0.879876 0.419848 0.413180 0.462844 -0.891306 0.427456 -0.880827 0.422547 -0.898539 0.440083 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8568 0.5867 0.5579 0.5333 0.5255 0.5624 8.8582 0.5545 8.8799 0.5802 0.5868 0.5372 8.8913 0.5725 8.8808 0.5775 8.8985 0.5599 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 -0.8568 0.4133 0.4421 0.4667 0.4745 0.4376 -0.8582 0.4455 -0.8799 0.4198 0.4132 0.4628 -0.8913 0.4275 -0.8808 0.4225 -0.8985 0.4401 1.6545 0.8091 0.8225 0.8099 0.7988 0.8301 1.6571 0.8205 1.6556 0.8042 0.8092 0.8133 1.6679 0.7993 1.6567 0.8014 1.6489 0.8261 1.6545 0.8091 0.8225 0.8099 0.7988 0.8301 1.6571 0.8205 1.6556 0.8042 0.8092 0.8133 1.6679 0.7993 1.6567 0.8014 1.6489 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8099 0.7034 0.1160 0.1156 0.1907 0.6190 0.5963 0.2006 0.1249 0.7038 0.6963 0.8098 0.1212 0.8034 0.6269 0.1862 0.7960 0.8016 0.7105 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005799791 -457.636853136794 -1.99011 0.24446 -1.74565 -0.00537 0.07754 0.07217 0.04075 0.07408 0.11483 1.75092 4.45047 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7974,-2.189,.6142;-1.3924,-2.8067,.1879;-1.2857,-1.3509,.6801;1.0305,1.302,1.1756;-1.0494,.8671,1.0253;.4716,-.5476,-1.6581;-.9615,.552,-2.1055;-1.3669,.6148,-1.2221;2.2914,.7831,.2897;2.632,1.4305,-.3296;-1.6152,.1306,-2.6647;1.9406,.0363,-.266;-1.8129,.4232,.5484;-2.6153,.8136,.8992;.2273,1.4988,1.7331;.4147,1.099,2.5845;1.127,-1.0824,-1.1751;.5943,-1.6077,-.5536; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.4302354163 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 2.897e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7974,-2.189,.6142;-1.3924,-2.8067,.1879;-1.2857,-1.3509,.6801;1.0305,1.302,1.1756;-1.0494,.8671,1.0253;.4716,-.5476,-1.6581;-.9615,.552,-2.1055;-1.3669,.6148,-1.2221;2.2914,.7831,.2897;2.632,1.4305,-.3296;-1.6152,.1306,-2.6647;1.9406,.0363,-.266;-1.8129,.4232,.5484;-2.6153,.8136,.8992;.2273,1.4988,1.7331;.4147,1.099,2.5845;1.127,-1.0824,-1.1751;.5943,-1.6077,-.5536; -457.67802598 297.43023542 -755.10826140 -1223.41329057 468.30502917 -912.65344906 454.97542307 2.00594011 30.000078574901 30.000078574901 60.000157149801 -30.071244259870 -2.677843997358 -32.749088257228 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6081 -530.0951 -530.0861 -530.0773 -529.7719 -529.4316 -30.7223 -30.1711 -30.1016 -30.0759 -29.6451 -29.2176 -16.7182 -16.0869 -16.0611 -16.0078 -15.6904 -15.3098 -13.4419 -12.7997 -12.1079 -11.9638 -11.7898 -11.1210 -10.4650 -9.9823 -9.8960 -9.7872 -9.6818 -9.2700 2.6735 4.0158 4.1258 4.1731 4.7956 6.4169 7.5029 8.0503 8.4991 9.1909 9.8164 10.3418 22.0629 22.5836 23.3081 23.8010 24.3613 24.5395 24.8866 25.6469 25.8152 26.3053 26.6800 26.9460 27.6992 28.0303 28.1210 28.6362 29.4316 30.0612 30.6179 31.0905 31.7286 32.4984 32.7789 33.4909 33.5121 34.0216 34.3030 36.1930 36.8189 38.5019 47.3384 47.9248 47.9949 48.0220 48.3800 48.4955 48.6621 48.7169 48.7750 48.8647 48.8764 48.9340 49.2494 49.3918 49.4370 49.6236 50.0381 51.2889 52.1604 52.2812 53.3158 54.1572 54.5732 55.3234 67.5316 68.2966 69.0533 69.2225 69.5670 70.4358 73.5984 73.7179 74.8865 75.4241 76.4256 77.4943 687.6137 688.9908 691.5314 694.5724 695.4400 696.4927 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.856836 0.413467 0.442102 0.466398 0.474283 0.437557 -0.858310 0.445281 -0.879715 0.419961 0.413383 0.462361 -0.891436 0.427682 -0.880797 0.422848 -0.898169 0.439937 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8568 0.5865 0.5579 0.5336 0.5257 0.5624 8.8583 0.5547 8.8797 0.5800 0.5866 0.5376 8.8914 0.5723 8.8808 0.5772 8.8982 0.5601 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 -0.8568 0.4135 0.4421 0.4664 0.4743 0.4376 -0.8583 0.4453 -0.8797 0.4200 0.4134 0.4624 -0.8914 0.4277 -0.8808 0.4228 -0.8982 0.4399 1.6546 0.8090 0.8225 0.8102 0.7990 0.8301 1.6570 0.8207 1.6558 0.8042 0.8091 0.8139 1.6678 0.7992 1.6569 0.8012 1.6495 0.8262 1.6546 0.8090 0.8225 0.8102 0.7990 0.8301 1.6570 0.8207 1.6558 0.8042 0.8091 0.8139 1.6678 0.7992 1.6569 0.8012 1.6495 0.8262 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8098 0.7035 0.1161 0.1155 0.1908 0.6193 0.5965 0.2006 0.1247 0.7039 0.6965 0.8097 0.1212 0.8033 0.6270 0.1867 0.7958 0.8014 0.7106 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005799542 -457.636862058264 -1.98841 0.24391 -1.74450 0.00789 0.07517 0.08306 0.04075 0.07441 0.11516 1.75026 4.44882 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.797,-2.1876,.6131;-1.3915,-2.8059,.1869;-1.2871,-1.3507,.681;1.0318,1.3025,1.1779;-1.0501,.8669,1.0271;.4709,-.5503,-1.6604;-.9615,.5519,-2.1048;-1.3678,.6146,-1.2219;2.2907,.7833,.2894;2.6326,1.4305,-.3293;-1.6143,.1297,-2.6643;1.9413,.0363,-.2667;-1.8129,.4239,.5485;-2.6157,.8137,.8991;.2273,1.499,1.7333;.4138,1.1013,2.5859;1.1271,-1.0819,-1.1752;.5948,-1.6106,-.5563; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.4497279618 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 2.897e-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 0.006 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.797,-2.1876,.6131;-1.3915,-2.8059,.1869;-1.2871,-1.3507,.681;1.0318,1.3025,1.1779;-1.0501,.8669,1.0271;.4709,-.5503,-1.6604;-.9615,.5519,-2.1048;-1.3678,.6146,-1.2219;2.2907,.7833,.2894;2.6326,1.4305,-.3293;-1.6143,.1297,-2.6643;1.9413,.0363,-.2667;-1.8129,.4239,.5485;-2.6157,.8137,.8991;.2273,1.499,1.7333;.4138,1.1013,2.5859;1.1271,-1.0819,-1.1752;.5948,-1.6106,-.5563; -457.67802892 297.44972796 -755.12775688 -1223.46172862 468.33397174 -912.65438752 454.97635861 2.00593805 30.000078597749 30.000078597749 60.000157195498 -30.071401529707 -2.677859404912 -32.749260934619 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6047 -530.0926 -530.0823 -530.0755 -529.7650 -529.4240 -30.7190 -30.1681 -30.0989 -30.0719 -29.6410 -29.2124 -16.7138 -16.0824 -16.0575 -16.0059 -15.6870 -15.3064 -13.4380 -12.7973 -12.1052 -11.9601 -11.7877 -11.1133 -10.4616 -9.9804 -9.8929 -9.7838 -9.6781 -9.2634 2.6783 4.0185 4.1290 4.1745 4.7984 6.4215 7.5040 8.0519 8.5027 9.1926 9.8216 10.3506 22.0562 22.5912 23.3125 23.8054 24.3613 24.5403 24.8855 25.6495 25.8179 26.3057 26.6852 26.9464 27.7003 28.0317 28.1266 28.6352 29.4304 30.0620 30.6232 31.0938 31.7275 32.5040 32.7761 33.4835 33.5102 34.0263 34.3202 36.1991 36.8113 38.4934 47.3415 47.9301 47.9988 48.0270 48.3819 48.5005 48.6655 48.7187 48.7781 48.8692 48.8760 48.9397 49.2513 49.3966 49.4436 49.6271 50.0435 51.2870 52.1655 52.2740 53.3230 54.1604 54.5762 55.3174 67.5274 68.2990 69.0571 69.2335 69.5750 70.4360 73.5969 73.7218 74.8807 75.4147 76.4350 77.5243 687.6173 688.9919 691.5280 694.5709 695.4325 696.4935 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.856806 0.413352 0.442131 0.466600 0.474370 0.437568 -0.858255 0.445369 -0.879864 0.419903 0.413205 0.462608 -0.891346 0.427559 -0.880872 0.422758 -0.898305 0.440025 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8568 0.5866 0.5579 0.5334 0.5256 0.5624 8.8583 0.5546 8.8799 0.5801 0.5868 0.5374 8.8913 0.5724 8.8809 0.5772 8.8983 0.5600 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 -0.8568 0.4134 0.4421 0.4666 0.4744 0.4376 -0.8583 0.4454 -0.8799 0.4199 0.4132 0.4626 -0.8913 0.4276 -0.8809 0.4228 -0.8983 0.4400 1.6546 0.8091 0.8225 0.8100 0.7989 0.8300 1.6570 0.8206 1.6555 0.8042 0.8092 0.8136 1.6678 0.7992 1.6567 0.8012 1.6493 0.8261 1.6546 0.8091 0.8225 0.8100 0.7989 0.8300 1.6570 0.8206 1.6555 0.8042 0.8092 0.8136 1.6678 0.7992 1.6567 0.8012 1.6493 0.8261 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8099 0.7035 0.1160 0.1155 0.1905 0.6193 0.5965 0.2005 0.1246 0.7040 0.6964 0.8098 0.1212 0.8033 0.6271 0.1864 0.7959 0.8014 0.7106 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005797656 -457.636866197550 -1.98815 0.24423 -1.74392 0.00076 0.07635 0.07711 0.04173 0.07478 0.11652 1.74950 4.44688 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.797,-2.1876,.6131;-1.3915,-2.8059,.1869;-1.2871,-1.3507,.681;1.0318,1.3025,1.1779;-1.0501,.8669,1.0271;.4709,-.5503,-1.6604;-.9615,.5519,-2.1048;-1.3678,.6146,-1.2219;2.2907,.7833,.2894;2.6326,1.4305,-.3293;-1.6143,.1297,-2.6643;1.9413,.0363,-.2667;-1.8129,.4239,.5485;-2.6157,.8137,.8991;.2273,1.499,1.7333;.4138,1.1013,2.5859;1.1271,-1.0819,-1.1752;.5948,-1.6106,-.5563; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.4497279618 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 2.897e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.797,-2.1876,.6131;-1.3915,-2.8059,.1869;-1.2871,-1.3507,.681;1.0318,1.3025,1.1779;-1.0501,.8669,1.0271;.4709,-.5503,-1.6604;-.9615,.5519,-2.1048;-1.3678,.6146,-1.2219;2.2907,.7833,.2894;2.6326,1.4305,-.3293;-1.6143,.1297,-2.6643;1.9413,.0363,-.2667;-1.8129,.4239,.5485;-2.6157,.8137,.8991;.2273,1.499,1.7333;.4138,1.1013,2.5859;1.1271,-1.0819,-1.1752;.5948,-1.6106,-.5563; -457.67803107 297.44972796 -755.12775903 -1223.46164268 468.33388365 -912.65451187 454.97648080 2.00593778 30.000078597028 30.000078597028 60.000157194057 -30.071405171606 -2.677859444002 -32.749264615608 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.6035 -530.0933 -530.0816 -530.0756 -529.7651 -529.4248 -30.7186 -30.1681 -30.0988 -30.0717 -29.6410 -29.2123 -16.7133 -16.0822 -16.0574 -16.0058 -15.6867 -15.3064 -13.4377 -12.7972 -12.1050 -11.9599 -11.7876 -11.1133 -10.4610 -9.9804 -9.8927 -9.7836 -9.6779 -9.2635 2.6784 4.0185 4.1290 4.1744 4.7983 6.4216 7.5043 8.0522 8.5030 9.1928 9.8220 10.3510 22.0565 22.5913 23.3126 23.8055 24.3615 24.5404 24.8857 25.6496 25.8180 26.3057 26.6855 26.9465 27.7004 28.0318 28.1267 28.6354 29.4306 30.0624 30.6234 31.0940 31.7278 32.5041 32.7762 33.4836 33.5103 34.0264 34.3206 36.1994 36.8114 38.4935 47.3417 47.9303 47.9992 48.0273 48.3822 48.5008 48.6657 48.7188 48.7783 48.8693 48.8762 48.9399 49.2514 49.3967 49.4437 49.6272 50.0437 51.2872 52.1657 52.2742 53.3232 54.1607 54.5763 55.3177 67.5276 68.2992 69.0572 69.2335 69.5752 70.4362 73.5971 73.7222 74.8807 75.4149 76.4354 77.5246 687.6177 688.9916 691.5283 694.5714 695.4322 696.4932 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.856807 0.413351 0.442132 0.466607 0.474371 0.437573 -0.858249 0.445369 -0.879869 0.419903 0.413198 0.462615 -0.891330 0.427549 -0.880885 0.422761 -0.898320 0.440031 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8568 0.5866 0.5579 0.5334 0.5256 0.5624 8.8582 0.5546 8.8799 0.5801 0.5868 0.5374 8.8913 0.5725 8.8809 0.5772 8.8983 0.5600 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 -0.8568 0.4134 0.4421 0.4666 0.4744 0.4376 -0.8582 0.4454 -0.8799 0.4199 0.4132 0.4626 -0.8913 0.4275 -0.8809 0.4228 -0.8983 0.4400 1.6546 0.8091 0.8225 0.8100 0.7989 0.8300 1.6570 0.8206 1.6555 0.8042 0.8092 0.8136 1.6678 0.7992 1.6567 0.8012 1.6493 0.8261 1.6546 0.8091 0.8225 0.8100 0.7989 0.8300 1.6570 0.8206 1.6555 0.8042 0.8092 0.8136 1.6678 0.7992 1.6567 0.8012 1.6493 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8099 0.7035 0.1160 0.1155 0.1905 0.6193 0.5965 0.2005 0.1246 0.7040 0.6964 0.8098 0.1212 0.8033 0.6271 0.1864 0.7959 0.8014 0.7106 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005797656 -457.636868350770 -1.98815 0.24424 -1.74391 0.00076 0.07641 0.07716 0.04173 0.07478 0.11652 1.74950 4.44687