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:-.5018,-1.781,.7101;-.7444,-1.6746,-.2276;-.9492,-1.0432,1.1572;1.9786,.4577,.1752;-.9238,-.0395,-1.7149;2.4824,-1.6765,.0611;-1.7031,.6869,1.5034;-1.4312,1.142,.6886;-.6136,1.5851,-.9315;-.7078,2.3942,-1.4373;-2.6607,.7065,1.5072;.3427,1.5506,-.6294;-1.0807,-.9799,-1.9148;-2.002,-1.0439,-2.1688;1.8296,1.4121,-.0737;1.9616,1.9038,.7395;2.0491,-1.0842,.6784;1.1129,-1.4107,.7548; 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 297.3341433660 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 2.901e-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:-.5018,-1.781,.7101;-.7444,-1.6746,-.2276;-.9492,-1.0432,1.1572;1.9786,.4577,.1752;-.9238,-.0395,-1.7149;2.4824,-1.6765,.0611;-1.7031,.6869,1.5034;-1.4312,1.142,.6886;-.6136,1.5851,-.9315;-.7078,2.3942,-1.4373;-2.6607,.7065,1.5072;.3427,1.5506,-.6294;-1.0807,-.9799,-1.9148;-2.002,-1.0439,-2.1688;1.8296,1.4121,-.0737;1.9616,1.9038,.7395;2.0491,-1.0842,.6784;1.1129,-1.4107,.7548; -457.67790681 297.33414337 -755.01205017 -1223.23860944 468.22655927 -912.65078446 454.97287766 2.00594547 30.000040512097 30.000040512097 60.000081024194 -30.070988492062 -2.677693254092 -32.748681746154 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 -530.6019 -530.0954 -530.0744 -530.0676 -529.7659 -529.4260 -30.7088 -30.1603 -30.0995 -30.0688 -29.6335 -29.2126 -16.7026 -16.0772 -16.0555 -15.9915 -15.6943 -15.3046 -13.4246 -12.7967 -12.1106 -11.9596 -11.7727 -11.1090 -10.4592 -9.9664 -9.8952 -9.7877 -9.6731 -9.2638 2.6760 4.0249 4.1372 4.1587 4.7971 6.4155 7.4938 8.0324 8.5138 9.1804 9.8099 10.3631 22.0836 22.6128 23.3285 23.8059 24.3794 24.5161 24.8739 25.6366 25.8439 26.3283 26.6872 26.9172 27.7252 27.9839 28.1655 28.6415 29.4044 29.9981 30.5867 31.1264 31.7325 32.5237 32.7379 33.3791 33.5775 34.0279 34.3746 36.1903 36.8440 38.4555 47.3344 47.9277 48.0102 48.0296 48.4111 48.5194 48.6637 48.7170 48.7848 48.8597 48.8849 48.9445 49.2374 49.3875 49.4322 49.6393 50.0409 51.3336 52.1426 52.3174 53.3242 54.1860 54.5337 55.3023 67.5271 68.2901 69.0602 69.2479 69.5609 70.4241 73.5130 73.7806 74.8748 75.4227 76.4175 77.5352 687.6336 688.9824 691.4882 694.5613 695.4183 696.4889 -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 -0.897642 0.438523 0.440137 0.466953 0.446050 0.419829 -0.857417 0.441078 -0.891588 0.427523 0.413790 0.473962 -0.858359 0.412933 -0.880798 0.422530 -0.879797 0.462294 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 8.8976 0.5615 0.5599 0.5330 0.5540 0.5802 8.8574 0.5589 8.8916 0.5725 0.5862 0.5260 8.8584 0.5871 8.8808 0.5775 8.8798 0.5377 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 -0.8976 0.4385 0.4401 0.4670 0.4460 0.4198 -0.8574 0.4411 -0.8916 0.4275 0.4138 0.4740 -0.8584 0.4129 -0.8808 0.4225 -0.8798 0.4623 1.6505 0.8294 0.8250 0.8093 0.8203 0.8042 1.6521 0.8231 1.6668 0.7992 0.8089 0.7994 1.6576 0.8093 1.6571 0.8015 1.6549 0.8142 1.6505 0.8294 0.8250 0.8093 0.8203 0.8042 1.6521 0.8231 1.6668 0.7992 0.8089 0.7994 1.6576 0.8093 1.6571 0.8015 1.6549 0.8142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7024 0.7133 0.1870 0.1258 0.1122 0.6192 0.1900 0.1217 0.6954 0.8033 0.7058 0.8097 0.1135 0.7960 0.5970 0.2007 0.8099 0.8016 0.6271 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005790133 -457.636848320618 -1.24853 0.23548 -1.01305 1.32227 -0.09647 1.22580 -0.86405 0.09211 -0.77194 1.76769 4.49312 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:-.5013,-1.781,.7132;-.7363,-1.6728,-.2261;-.9485,-1.0403,1.1563;1.9729,.4553,.1693;-.9218,-.0377,-1.7154;2.4826,-1.6816,.0655;-1.7039,.6888,1.5043;-1.4314,1.1425,.6896;-.6159,1.588,-.9297;-.7106,2.3967,-1.4359;-2.6615,.7017,1.5046;.3416,1.5508,-.6325;-1.0798,-.9783,-1.9142;-2.0008,-1.041,-2.1698;1.827,1.4108,-.0761;1.9622,1.8991,.7384;2.0504,-1.0854,.6787;1.1138,-1.4103,.7575; 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 297.3248991454 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 2.898e-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:-.5013,-1.781,.7132;-.7363,-1.6728,-.2261;-.9485,-1.0403,1.1563;1.9729,.4553,.1693;-.9218,-.0377,-1.7154;2.4826,-1.6816,.0655;-1.7039,.6888,1.5043;-1.4314,1.1425,.6896;-.6159,1.588,-.9297;-.7106,2.3967,-1.4359;-2.6615,.7017,1.5046;.3416,1.5508,-.6325;-1.0798,-.9783,-1.9142;-2.0008,-1.041,-2.1698;1.827,1.4108,-.0761;1.9622,1.8991,.7384;2.0504,-1.0854,.6787;1.1138,-1.4103,.7575; -457.67789615 297.32489915 -755.00279530 -1223.21066621 468.20787092 -912.65446943 454.97657328 2.00593728 30.000042653383 30.000042653383 60.000085306765 -30.071425569554 -2.677707405635 -32.749132975189 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 -530.5997 -530.0901 -530.0894 -530.0727 -529.7734 -529.4306 -30.7139 -30.1667 -30.1017 -30.0743 -29.6430 -29.2200 -16.7107 -16.0804 -16.0647 -15.9995 -15.7008 -15.3044 -13.4304 -12.8005 -12.1093 -11.9654 -11.7762 -11.1170 -10.4617 -9.9723 -9.8963 -9.7914 -9.6811 -9.2706 2.6734 4.0244 4.1355 4.1604 4.7976 6.4105 7.4974 8.0316 8.5128 9.1744 9.8072 10.3530 22.0930 22.6011 23.3215 23.8017 24.3756 24.5200 24.8784 25.6363 25.8460 26.3287 26.6785 26.9228 27.7235 27.9844 28.1569 28.6427 29.4105 30.0069 30.5754 31.1108 31.7358 32.5064 32.7542 33.3981 33.5759 34.0272 34.3607 36.1787 36.8454 38.4706 47.3326 47.9193 48.0042 48.0284 48.4069 48.5105 48.6621 48.7156 48.7807 48.8597 48.8755 48.9390 49.2360 49.3801 49.4256 49.6334 50.0344 51.3336 52.1530 52.3181 53.3161 54.1845 54.5375 55.3132 67.5250 68.2838 69.0550 69.2320 69.5756 70.4293 73.5424 73.7691 74.8675 75.4448 76.4172 77.4927 687.6351 688.9793 691.4927 694.5620 695.4214 696.4787 -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 -0.897259 0.438408 0.439844 0.466843 0.445812 0.419971 -0.857382 0.441287 -0.891703 0.427602 0.413848 0.474084 -0.858518 0.413118 -0.881026 0.422916 -0.879852 0.462007 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 8.8973 0.5616 0.5602 0.5332 0.5542 0.5800 8.8574 0.5587 8.8917 0.5724 0.5862 0.5259 8.8585 0.5869 8.8810 0.5771 8.8799 0.5380 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 -0.8973 0.4384 0.4398 0.4668 0.4458 0.4200 -0.8574 0.4413 -0.8917 0.4276 0.4138 0.4741 -0.8585 0.4131 -0.8810 0.4229 -0.8799 0.4620 1.6510 0.8294 0.8254 0.8095 0.8205 0.8041 1.6524 0.8230 1.6668 0.7992 0.8088 0.7992 1.6573 0.8092 1.6569 0.8013 1.6549 0.8145 1.6510 0.8294 0.8254 0.8095 0.8205 0.8041 1.6524 0.8230 1.6668 0.7992 0.8088 0.7992 1.6573 0.8092 1.6569 0.8013 1.6549 0.8145 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7028 0.7132 0.1872 0.1253 0.1127 0.6194 0.1900 0.1218 0.6956 0.8033 0.7056 0.8096 0.1136 0.7959 0.5970 0.2004 0.8098 0.8013 0.6272 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005792163 -457.636854196955 -1.24081 0.23443 -1.00638 1.31215 -0.09384 1.21831 -0.87498 0.09433 -0.78066 1.76253 4.48000 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:-.5002,-1.7792,.7157;-.7358,-1.6714,-.2234;-.9475,-1.0376,1.1576;1.971,.4524,.1649;-.921,-.0345,-1.7164;2.4841,-1.6887,.0706;-1.7047,.6895,1.5036;-1.432,1.1452,.6905;-.6187,1.5906,-.93;-.7159,2.4003,-1.4339;-2.6624,.6953,1.5007;.3375,1.5575,-.6286;-1.0756,-.9756,-1.9148;-1.9964,-1.0413,-2.1706;1.8238,1.4074,-.0803;1.9654,1.8955,.7331;2.0517,-1.0878,.6785;1.1154,-1.4122,.7601; 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 297.3538008787 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 2.895e-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 0.008 sec Total time needed 0.013 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:-.5002,-1.7792,.7157;-.7358,-1.6714,-.2234;-.9475,-1.0376,1.1576;1.971,.4524,.1649;-.921,-.0345,-1.7164;2.4841,-1.6887,.0706;-1.7047,.6895,1.5036;-1.432,1.1452,.6905;-.6187,1.5906,-.93;-.7159,2.4003,-1.4339;-2.6624,.6953,1.5007;.3375,1.5575,-.6286;-1.0756,-.9756,-1.9148;-1.9964,-1.0413,-2.1706;1.8238,1.4074,-.0803;1.9654,1.8955,.7331;2.0517,-1.0878,.6785;1.1154,-1.4122,.7601; -457.67789430 297.35380088 -755.03169518 -1223.27092411 468.23922893 -912.65654031 454.97864601 2.00593269 30.000043816219 30.000043816219 60.000087632439 -30.071746757791 -2.677733165411 -32.749479923202 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 -530.5963 -530.0895 -530.0877 -530.0657 -529.7642 -529.4312 -30.7139 -30.1668 -30.1000 -30.0712 -29.6431 -29.2191 -16.7121 -16.0770 -16.0621 -16.0040 -15.6974 -15.2995 -13.4288 -12.7990 -12.1077 -11.9616 -11.7761 -11.1132 -10.4573 -9.9752 -9.8944 -9.7886 -9.6793 -9.2681 2.6770 4.0273 4.1386 4.1622 4.8005 6.4124 7.5015 8.0363 8.5175 9.1730 9.8135 10.3587 22.0870 22.6051 23.3230 23.8045 24.3694 24.5300 24.8788 25.6401 25.8451 26.3276 26.6843 26.9296 27.7275 27.9876 28.1593 28.6420 29.4182 30.0032 30.5803 31.0991 31.7408 32.4926 32.7654 33.4069 33.5660 34.0402 34.3642 36.1975 36.8350 38.4767 47.3413 47.9213 48.0064 48.0327 48.4039 48.5119 48.6676 48.7148 48.7815 48.8615 48.8788 48.9419 49.2405 49.3813 49.4294 49.6345 50.0389 51.3254 52.1605 52.3094 53.3252 54.1814 54.5449 55.3196 67.5204 68.2880 69.0608 69.2376 69.5975 70.4352 73.5552 73.7745 74.8511 75.4295 76.4227 77.5386 687.6371 688.9845 691.4975 694.5631 695.4220 696.4796 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 -0.897301 0.438235 0.439803 0.466971 0.445920 0.419995 -0.857276 0.441316 -0.891679 0.427514 0.413871 0.474173 -0.858477 0.412873 -0.880792 0.422800 -0.880081 0.462135 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 8.8973 0.5618 0.5602 0.5330 0.5541 0.5800 8.8573 0.5587 8.8917 0.5725 0.5861 0.5258 8.8585 0.5871 8.8808 0.5772 8.8801 0.5379 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 -0.8973 0.4382 0.4398 0.4670 0.4459 0.4200 -0.8573 0.4413 -0.8917 0.4275 0.4139 0.4742 -0.8585 0.4129 -0.8808 0.4228 -0.8801 0.4621 1.6508 0.8295 0.8254 0.8095 0.8203 0.8041 1.6526 0.8231 1.6667 0.7993 0.8088 0.7990 1.6572 0.8094 1.6571 0.8013 1.6546 0.8143 1.6508 0.8295 0.8254 0.8095 0.8203 0.8041 1.6526 0.8231 1.6667 0.7993 0.8088 0.7990 1.6572 0.8094 1.6571 0.8013 1.6546 0.8143 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7033 0.7129 0.1869 0.1250 0.1130 0.6197 0.1897 0.1217 0.6956 0.8032 0.7055 0.8096 0.1137 0.7960 0.5969 0.2004 0.8100 0.8014 0.6273 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005791866 -457.636858440408 -1.24042 0.23573 -1.00469 1.30746 -0.09208 1.21538 -0.86637 0.09315 -0.77322 1.75625 4.46404 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:-.4999,-1.7768,.7173;-.7395,-1.6697,-.2207;-.9453,-1.0347,1.1604;1.9737,.4505,.1632;-.9212,-.0304,-1.7153;2.487,-1.6936,.0748;-1.7066,.6885,1.5032;-1.4346,1.147,.6911;-.623,1.5953,-.9274;-.7189,2.4055,-1.4309;-2.6643,.6896,1.4987;.3357,1.5545,-.634;-1.0706,-.9719,-1.9151;-1.9909,-1.0417,-2.1715;1.8215,1.404,-.084;1.9663,1.8943,.7276;2.0526,-1.0901,.6793;1.1166,-1.415,.7607; 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 297.3665276740 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 2.899e-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:-.4999,-1.7768,.7173;-.7395,-1.6697,-.2207;-.9453,-1.0347,1.1604;1.9737,.4505,.1632;-.9212,-.0304,-1.7153;2.487,-1.6936,.0748;-1.7066,.6885,1.5032;-1.4346,1.147,.6911;-.623,1.5953,-.9274;-.7189,2.4055,-1.4309;-2.6643,.6896,1.4987;.3357,1.5545,-.634;-1.0706,-.9719,-1.9151;-1.9909,-1.0417,-2.1715;1.8215,1.404,-.084;1.9663,1.8943,.7276;2.0526,-1.0901,.6793;1.1166,-1.415,.7607; -457.67790680 297.36652767 -755.04443448 -1223.30411021 468.25967573 -912.65543512 454.97752832 2.00593519 30.000042842283 30.000042842283 60.000085684565 -30.071621435966 -2.677724240196 -32.749345676162 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 -530.5961 -530.0873 -530.0864 -530.0640 -529.7599 -529.4263 -30.7105 -30.1635 -30.0969 -30.0669 -29.6394 -29.2144 -16.7129 -16.0722 -16.0548 -16.0014 -15.6922 -15.2959 -13.4286 -12.7952 -12.1051 -11.9582 -11.7756 -11.1079 -10.4573 -9.9728 -9.8910 -9.7857 -9.6755 -9.2631 2.6797 4.0276 4.1391 4.1658 4.8002 6.4161 7.5054 8.0397 8.5128 9.1757 9.8153 10.3598 22.0879 22.6098 23.3234 23.8054 24.3622 24.5347 24.8799 25.6484 25.8470 26.3209 26.6913 26.9350 27.7194 27.9925 28.1623 28.6375 29.4213 30.0180 30.5883 31.0896 31.7370 32.5012 32.7608 33.4203 33.5596 34.0415 34.3777 36.1837 36.8217 38.4791 47.3320 47.9281 48.0072 48.0344 48.4095 48.5138 48.6685 48.7213 48.7863 48.8626 48.8797 48.9496 49.2435 49.3869 49.4359 49.6332 50.0426 51.3255 52.1614 52.3065 53.3274 54.1833 54.5497 55.3224 67.5228 68.2934 69.0552 69.2315 69.6085 70.4329 73.5533 73.7844 74.8454 75.4081 76.4237 77.5144 687.6347 688.9864 691.5022 694.5586 695.4086 696.4701 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 -0.897466 0.437967 0.440019 0.467083 0.445712 0.419883 -0.857350 0.441592 -0.891684 0.427566 0.413821 0.474489 -0.858304 0.412740 -0.880943 0.422820 -0.880271 0.462324 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 8.8975 0.5620 0.5600 0.5329 0.5543 0.5801 8.8573 0.5584 8.8917 0.5724 0.5862 0.5255 8.8583 0.5873 8.8809 0.5772 8.8803 0.5377 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 -0.8975 0.4380 0.4400 0.4671 0.4457 0.4199 -0.8573 0.4416 -0.8917 0.4276 0.4138 0.4745 -0.8583 0.4127 -0.8809 0.4228 -0.8803 0.4623 1.6505 0.8297 0.8253 0.8094 0.8205 0.8042 1.6528 0.8228 1.6670 0.7993 0.8088 0.7986 1.6572 0.8095 1.6568 0.8013 1.6543 0.8140 1.6505 0.8297 0.8253 0.8094 0.8205 0.8042 1.6528 0.8228 1.6670 0.7993 0.8088 0.7986 1.6572 0.8095 1.6568 0.8013 1.6543 0.8140 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7037 0.7125 0.1866 0.1249 0.1134 0.6200 0.1893 0.1218 0.6958 0.8033 0.7052 0.8096 0.1138 0.7959 0.5970 0.1999 0.8101 0.8014 0.6274 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005791146 -457.636860625202 -1.23476 0.23501 -0.99976 1.29730 -0.08851 1.20879 -0.86781 0.09331 -0.77450 1.74944 4.44671 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:-.4999,-1.7768,.7173;-.7395,-1.6697,-.2207;-.9453,-1.0347,1.1604;1.9737,.4505,.1632;-.9212,-.0304,-1.7153;2.487,-1.6936,.0748;-1.7066,.6885,1.5032;-1.4346,1.147,.6911;-.623,1.5953,-.9274;-.7189,2.4055,-1.4309;-2.6643,.6896,1.4987;.3357,1.5545,-.634;-1.0706,-.9719,-1.9151;-1.9909,-1.0417,-2.1715;1.8215,1.404,-.084;1.9663,1.8943,.7276;2.0526,-1.0901,.6793;1.1166,-1.415,.7607; 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 297.3665276740 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 2.899e-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:-.4999,-1.7768,.7173;-.7395,-1.6697,-.2207;-.9453,-1.0347,1.1604;1.9737,.4505,.1632;-.9212,-.0304,-1.7153;2.487,-1.6936,.0748;-1.7066,.6885,1.5032;-1.4346,1.147,.6911;-.623,1.5953,-.9274;-.7189,2.4055,-1.4309;-2.6643,.6896,1.4987;.3357,1.5545,-.634;-1.0706,-.9719,-1.9151;-1.9909,-1.0417,-2.1715;1.8215,1.404,-.084;1.9663,1.8943,.7276;2.0526,-1.0901,.6793;1.1166,-1.415,.7607; 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