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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.11,.5043,-.4876;-.8354,-.0081,.058;.7782,.5921,.0461;4.6695,-1.1785,.8969;-2.9416,-3.2615,-.952;-.9711,3.1213,-2.0814;1.9754,.678,.8487;2.282,1.551,1.1062;-1.8798,-.6538,.8032;-1.6712,-.9127,1.7047;2.7748,.1574,.5989;-2.3614,-1.4105,.3911;-3.1967,-2.7353,-.1915;-4.1535,-2.7856,-.1303;4.212,-.6322,.2549;4.5321,-.8936,-.6112;-.9472,2.8655,-1.1557;-1.7202,3.257,-.7408;-.4528,1.406,-.7591; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.5534151556 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 2.287e-02 Time for diagonalization 0.003 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 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.11,.5043,-.4876;-.8354,-.0081,.058;.7782,.5921,.0461;4.6695,-1.1785,.8969;-2.9416,-3.2615,-.952;-.9711,3.1213,-2.0814;1.9754,.678,.8487;2.282,1.551,1.1062;-1.8798,-.6538,.8032;-1.6712,-.9127,1.7047;2.7748,.1574,.5989;-2.3614,-1.4105,.3911;-3.1967,-2.7353,-.1915;-4.1535,-2.7856,-.1303;4.212,-.6322,.2549;4.5321,-.8936,-.6112;-.9472,2.8655,-1.1557;-1.7202,3.257,-.7408;-.4528,1.406,-.7591; -458.05323076 269.55341516 -727.60664592 -1158.32530257 430.71865665 -913.37432504 455.32109428 2.00600046 30.000005015362 30.000005015362 60.000010030725 -30.117318133880 -2.678181928597 -32.795500062477 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0791 -534.7847 -534.2028 -534.1864 -534.1513 -534.1470 -35.6346 -34.7317 -34.3965 -34.2915 -33.9740 -33.8461 -21.2437 -21.2031 -20.6069 -20.1927 -20.1582 -20.0767 -20.0391 -17.6485 -16.7227 -16.5926 -15.9320 -15.3253 -15.0910 -14.5722 -14.1771 -14.0366 -13.9742 -13.9392 -0.6364 -0.2313 -0.1853 0.7178 1.0156 1.8708 2.2731 2.3185 3.1285 4.8718 5.2037 6.5937 7.2350 17.5217 17.7202 18.3359 19.2863 19.5891 19.6247 20.1111 20.6395 21.6914 21.8546 21.9965 22.3161 22.7364 22.8931 23.3370 23.4775 24.0404 24.4166 24.7184 27.3789 27.6861 27.8916 28.1492 28.5013 28.6472 29.4106 29.7433 30.0043 30.7917 33.1886 34.4025 42.4949 43.1260 43.1865 44.1810 44.2419 44.4514 44.5637 44.6516 44.6961 44.7313 44.8024 44.8240 44.8568 45.0787 45.2201 45.5047 45.7704 46.2881 46.8450 48.3997 48.7324 49.6713 49.7556 61.3202 61.8052 61.8531 65.0526 65.0952 68.3109 68.8734 68.9049 69.9977 72.0131 72.1696 75.0118 76.4728 682.6363 684.1691 685.1374 689.3916 691.0335 694.3540 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896076 0.510190 0.510619 0.456329 0.454767 0.463710 -0.882983 0.453692 -0.881906 0.454313 0.489689 0.488808 -0.832196 0.456304 -0.834451 0.455191 -0.829356 0.462619 0.500738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8961 0.4898 0.4894 0.5437 0.5452 0.5363 8.8830 0.5463 8.8819 0.5457 0.5103 0.5112 8.8322 0.5437 8.8345 0.5448 8.8294 0.5374 0.4993 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 -0.8961 0.5102 0.5106 0.4563 0.4548 0.4637 -0.8830 0.4537 -0.8819 0.4543 0.4897 0.4888 -0.8322 0.4563 -0.8345 0.4552 -0.8294 0.4626 0.5007 1.6844 0.7624 0.7626 0.7747 0.7761 0.7683 1.6778 0.7777 1.6797 0.7771 0.7841 0.7851 1.7108 0.7746 1.7072 0.7758 1.7279 0.7693 0.7767 1.6844 0.7624 0.7626 0.7747 0.7761 0.7683 1.6778 0.7777 1.6797 0.7771 0.7841 0.7851 1.7108 0.7746 1.7072 0.7758 1.7279 0.7693 0.7767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5174 0.5209 0.5912 0.2414 0.2376 0.7736 0.7749 0.7672 0.7758 0.6331 0.7752 0.6312 0.1484 0.1513 0.7737 0.7745 0.7681 0.1810 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004551428 -458.019182492361 -0.15429 -0.07161 -0.22590 -0.34916 0.22220 -0.12696 -0.51877 -0.11867 -0.63745 0.68810 1.74902 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1109,.5068,-.486;-.8364,-.0079,.0582;.7786,.5934,.047;4.6712,-1.1792,.8952;-2.9397,-3.2663,-.9479;-.968,3.1245,-2.0825;1.9762,.6768,.849;2.283,1.5496,1.1067;-1.8807,-.6552,.8027;-1.6736,-.9133,1.7044;2.775,.1558,.5991;-2.3633,-1.4112,.3914;-3.1981,-2.7349,-.1918;-4.1542,-2.79,-.1312;4.2112,-.6331,.2542;4.5329,-.8918,-.6116;-.9465,2.8681,-1.1567;-1.7201,3.2604,-.7437;-.4535,1.4084,-.7576; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.5123905592 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 2.291e-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 0.016 sec Total time needed 0.021 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1109,.5068,-.486;-.8364,-.0079,.0582;.7786,.5934,.047;4.6712,-1.1792,.8952;-2.9397,-3.2663,-.9479;-.968,3.1245,-2.0825;1.9762,.6768,.849;2.283,1.5496,1.1067;-1.8807,-.6552,.8027;-1.6736,-.9133,1.7044;2.775,.1558,.5991;-2.3633,-1.4112,.3914;-3.1981,-2.7349,-.1918;-4.1542,-2.79,-.1312;4.2112,-.6331,.2542;4.5329,-.8918,-.6116;-.9465,2.8681,-1.1567;-1.7201,3.2604,-.7437;-.4535,1.4084,-.7576; -458.05323963 269.51239056 -727.56563019 -1158.24719235 430.68156217 -913.37434040 455.32110077 2.00600047 30.000005286817 30.000005286817 60.000010573635 -30.117374014199 -2.678190774247 -32.795564788446 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0761 -534.7808 -534.2021 -534.1806 -534.1509 -534.1486 -35.6257 -34.7270 -34.3975 -34.2932 -33.9743 -33.8462 -21.2398 -21.1990 -20.6012 -20.1939 -20.1619 -20.0754 -20.0372 -17.6449 -16.7245 -16.5919 -15.9290 -15.3229 -15.0863 -14.5681 -14.1746 -14.0359 -13.9739 -13.9411 -0.6338 -0.2289 -0.1845 0.7202 1.0186 1.8730 2.2744 2.3172 3.1275 4.8792 5.2128 6.5972 7.2330 17.5302 17.7280 18.3408 19.2733 19.5837 19.6186 20.1113 20.6410 21.6909 21.8550 21.9996 22.3206 22.7368 22.8983 23.3373 23.4800 24.0411 24.4175 24.7133 27.3818 27.6857 27.8928 28.1552 28.5231 28.6567 29.4171 29.7448 30.0071 30.7924 33.1905 34.3984 42.4971 43.1356 43.1945 44.1866 44.2478 44.4540 44.5658 44.6542 44.6956 44.7331 44.8041 44.8266 44.8572 45.0867 45.2210 45.5064 45.7687 46.2831 46.8560 48.3892 48.7317 49.6689 49.7518 61.3213 61.8076 61.8511 65.0675 65.1108 68.3105 68.8744 68.9038 70.0040 72.0478 72.2083 74.9906 76.4388 682.6375 684.1679 685.1364 689.3984 691.0399 694.3479 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896387 0.510373 0.510710 0.456326 0.454771 0.463675 -0.882950 0.453671 -0.881967 0.454265 0.489803 0.488972 -0.832370 0.456367 -0.834475 0.455202 -0.829374 0.462574 0.500815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8964 0.4896 0.4893 0.5437 0.5452 0.5363 8.8829 0.5463 8.8820 0.5457 0.5102 0.5110 8.8324 0.5436 8.8345 0.5448 8.8294 0.5374 0.4992 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 -0.8964 0.5104 0.5107 0.4563 0.4548 0.4637 -0.8829 0.4537 -0.8820 0.4543 0.4898 0.4890 -0.8324 0.4564 -0.8345 0.4552 -0.8294 0.4626 0.5008 1.6840 0.7622 0.7624 0.7747 0.7761 0.7683 1.6779 0.7777 1.6797 0.7771 0.7840 0.7849 1.7106 0.7745 1.7073 0.7758 1.7279 0.7693 0.7766 1.6840 0.7622 0.7624 0.7747 0.7761 0.7683 1.6779 0.7777 1.6797 0.7771 0.7840 0.7849 1.7106 0.7745 1.7073 0.7758 1.7279 0.7693 0.7766 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5173 0.5206 0.5913 0.2413 0.2377 0.7737 0.7749 0.7672 0.7758 0.6330 0.7753 0.6312 0.1484 0.1511 0.7737 0.7745 0.7681 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004549428 -458.019194843432 -0.14777 -0.07125 -0.21902 -0.35422 0.22246 -0.13176 -0.51704 -0.11801 -0.63504 0.68455 1.73999 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1128,.5106,-.4823;-.8384,-.0053,.0608;.7782,.5952,.0492;4.6733,-1.1808,.8923;-2.937,-3.2751,-.9414;-.9621,3.1292,-2.084;1.9767,.675,.8491;2.2838,1.5473,1.1081;-1.8828,-.6568,.8015;-1.6779,-.9134,1.704;2.7751,.1539,.598;-2.3648,-1.4131,.3902;-3.1997,-2.7373,-.1913;-4.1558,-2.7964,-.1331;4.2107,-.6346,.253;4.5348,-.8891,-.6131;-.9447,2.8727,-1.1581;-1.7193,3.2667,-.7484;-.4541,1.412,-.7555; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.4274373134 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 2.291e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.019 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1128,.5106,-.4823;-.8384,-.0053,.0608;.7782,.5952,.0492;4.6733,-1.1808,.8923;-2.937,-3.2751,-.9414;-.9621,3.1292,-2.084;1.9767,.675,.8491;2.2838,1.5473,1.1081;-1.8828,-.6568,.8015;-1.6779,-.9134,1.704;2.7751,.1539,.598;-2.3648,-1.4131,.3902;-3.1997,-2.7373,-.1913;-4.1558,-2.7964,-.1331;4.2107,-.6346,.253;4.5348,-.8891,-.6131;-.9447,2.8727,-1.1581;-1.7193,3.2667,-.7484;-.4541,1.412,-.7555; -458.05323798 269.42743731 -727.48067529 -1158.08355673 430.60288144 -913.37342124 455.32018326 2.00600249 30.000005748826 30.000005748826 60.000011497652 -30.117307508284 -2.678180337105 -32.795487845389 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0711 -534.7757 -534.1996 -534.1772 -534.1523 -534.1503 -35.6179 -34.7216 -34.3955 -34.2927 -33.9727 -33.8450 -21.2385 -21.1983 -20.5944 -20.1911 -20.1640 -20.0708 -20.0353 -17.6392 -16.7244 -16.5906 -15.9241 -15.3200 -15.0824 -14.5629 -14.1720 -14.0348 -13.9715 -13.9423 -0.6306 -0.2267 -0.1846 0.7219 1.0198 1.8766 2.2766 2.3153 3.1271 4.8813 5.2145 6.6022 7.2388 17.5413 17.7374 18.3436 19.2565 19.5802 19.6131 20.1105 20.6422 21.6919 21.8554 22.0029 22.3255 22.7382 22.9028 23.3380 23.4809 24.0406 24.4159 24.7067 27.3859 27.6819 27.8939 28.1593 28.5358 28.6633 29.4202 29.7445 30.0136 30.7924 33.1911 34.3988 42.4975 43.1457 43.2038 44.1938 44.2548 44.4566 44.5682 44.6615 44.6945 44.7350 44.8081 44.8300 44.8582 45.0962 45.2220 45.5083 45.7670 46.2837 46.8748 48.3816 48.7304 49.6681 49.7508 61.3241 61.8091 61.8466 65.0697 65.1141 68.3139 68.8738 68.8986 70.0151 72.0576 72.2157 74.9808 76.4375 682.6385 684.1663 685.1337 689.3942 691.0410 694.3471 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896716 0.510612 0.510846 0.456370 0.454734 0.463585 -0.882931 0.453672 -0.882041 0.454228 0.489944 0.489138 -0.832534 0.456424 -0.834526 0.455188 -0.829401 0.462517 0.500893 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8967 0.4894 0.4892 0.5436 0.5453 0.5364 8.8829 0.5463 8.8820 0.5458 0.5101 0.5109 8.8325 0.5436 8.8345 0.5448 8.8294 0.5375 0.4991 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 -0.8967 0.5106 0.5108 0.4564 0.4547 0.4636 -0.8829 0.4537 -0.8820 0.4542 0.4899 0.4891 -0.8325 0.4564 -0.8345 0.4552 -0.8294 0.4625 0.5009 1.6835 0.7619 0.7622 0.7747 0.7761 0.7684 1.6779 0.7777 1.6795 0.7771 0.7839 0.7847 1.7103 0.7745 1.7072 0.7758 1.7277 0.7694 0.7766 1.6835 0.7619 0.7622 0.7747 0.7761 0.7684 1.6779 0.7777 1.6795 0.7771 0.7839 0.7847 1.7103 0.7745 1.7072 0.7758 1.7277 0.7694 0.7766 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5171 0.5201 0.5914 0.2411 0.2379 0.7737 0.7749 0.7673 0.7757 0.6328 0.7753 0.6312 0.1484 0.1509 0.7736 0.7745 0.7682 0.1807 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004546112 -458.019200330028 -0.13772 -0.07054 -0.20826 -0.35727 0.22285 -0.13441 -0.51841 -0.11632 -0.63473 0.68141 1.73200 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1158,.5168,-.4774;-.8426,-.003,.0604;.776,.5975,.0537;4.6751,-1.1834,.8875;-2.9319,-3.2895,-.9314;-.9518,3.1358,-2.0863;1.9765,.6725,.8493;2.285,1.5436,1.1107;-1.8853,-.6585,.7997;-1.6834,-.9135,1.7035;2.7741,.1499,.5981;-2.3691,-1.4141,.3891;-3.2006,-2.7433,-.1896;-4.1569,-2.8057,-.1356;4.2104,-.6364,.2505;4.5371,-.885,-.6166;-.9409,2.8808,-1.16;-1.7171,3.2777,-.7562;-.4558,1.4185,-.7502; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.2895342884 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 2.290e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1158,.5168,-.4774;-.8426,-.003,.0604;.776,.5975,.0537;4.6751,-1.1834,.8875;-2.9319,-3.2895,-.9314;-.9518,3.1358,-2.0863;1.9765,.6725,.8493;2.285,1.5436,1.1107;-1.8853,-.6585,.7997;-1.6834,-.9135,1.7035;2.7741,.1499,.5981;-2.3691,-1.4141,.3891;-3.2006,-2.7433,-.1896;-4.1569,-2.8057,-.1356;4.2104,-.6364,.2505;4.5371,-.885,-.6166;-.9409,2.8808,-1.16;-1.7171,3.2777,-.7562;-.4558,1.4185,-.7502; -458.05322818 269.28953429 -727.34276247 -1157.81543805 430.47267558 -913.37129857 455.31807040 2.00600714 30.000006380287 30.000006380287 60.000012760574 -30.117151556145 -2.678142678296 -32.795294234441 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0652 -534.7683 -534.1953 -534.1746 -534.1533 -534.1512 -35.6106 -34.7142 -34.3913 -34.2901 -33.9702 -33.8430 -21.2400 -21.2025 -20.5855 -20.1868 -20.1643 -20.0651 -20.0337 -17.6320 -16.7223 -16.5867 -15.9192 -15.3163 -15.0772 -14.5555 -14.1685 -14.0333 -13.9684 -13.9425 -0.6261 -0.2245 -0.1847 0.7229 1.0203 1.8820 2.2797 2.3146 3.1276 4.8782 5.2104 6.6069 7.2485 17.5487 17.7461 18.3509 19.2344 19.5821 19.6131 20.1129 20.6435 21.6926 21.8571 22.0035 22.3314 22.7403 22.9043 23.3340 23.4806 24.0411 24.4132 24.6949 27.3953 27.6862 27.9001 28.1636 28.5397 28.6624 29.4317 29.7474 30.0167 30.7946 33.1905 34.3840 42.4967 43.1573 43.2128 44.2036 44.2624 44.4557 44.5715 44.6678 44.6948 44.7446 44.8126 44.8360 44.8594 45.1090 45.2256 45.5089 45.7663 46.2863 46.9004 48.3754 48.7367 49.6692 49.7509 61.3291 61.8115 61.8439 65.0601 65.1010 68.3195 68.8753 68.8956 70.0356 72.0440 72.1941 74.9754 76.4542 682.6392 684.1641 685.1300 689.3790 691.0313 694.3439 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897162 0.511018 0.511188 0.456366 0.454709 0.463466 -0.883006 0.453738 -0.882221 0.454280 0.490094 0.489245 -0.832705 0.456387 -0.834605 0.455200 -0.829380 0.462407 0.500981 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8972 0.4890 0.4888 0.5436 0.5453 0.5365 8.8830 0.5463 8.8822 0.5457 0.5099 0.5108 8.8327 0.5436 8.8346 0.5448 8.8294 0.5376 0.4990 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 -0.8972 0.5110 0.5112 0.4564 0.4547 0.4635 -0.8830 0.4537 -0.8822 0.4543 0.4901 0.4892 -0.8327 0.4564 -0.8346 0.4552 -0.8294 0.4624 0.5010 1.6829 0.7616 0.7618 0.7747 0.7761 0.7685 1.6778 0.7776 1.6793 0.7771 0.7837 0.7847 1.7100 0.7745 1.7071 0.7758 1.7276 0.7695 0.7766 1.6829 0.7616 0.7618 0.7747 0.7761 0.7685 1.6778 0.7776 1.6793 0.7771 0.7837 0.7847 1.7100 0.7745 1.7071 0.7758 1.7276 0.7695 0.7766 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5170 0.5196 0.5915 0.2408 0.2379 0.7737 0.7750 0.7674 0.7757 0.6328 0.7752 0.6315 0.1483 0.1505 0.7737 0.7745 0.7683 0.1804 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004541200 -458.019206041452 -0.12928 -0.06889 -0.19817 -0.36326 0.22421 -0.13905 -0.52002 -0.11409 -0.63411 0.67875 1.72524 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1179,.5193,-.4747;-.8449,.0007,.0633;.7746,.5983,.0555;4.6746,-1.1849,.8852;-2.9297,-3.2979,-.9266;-.9453,3.1387,-2.0869;1.9759,.6714,.8494;2.2849,1.5416,1.1128;-1.8886,-.6585,.7984;-1.6882,-.9119,1.7029;2.7732,.1495,.5961;-2.3672,-1.4169,.3872;-3.2002,-2.7477,-.1886;-4.1565,-2.8095,-.1361;4.2101,-.6373,.2486;4.5378,-.8835,-.6187;-.9385,2.8845,-1.1603;-1.7151,3.2837,-.7596;-.4562,1.4211,-.7487; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.2300523676 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 2.288e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1179,.5193,-.4747;-.8449,.0007,.0633;.7746,.5983,.0555;4.6746,-1.1849,.8852;-2.9297,-3.2979,-.9266;-.9453,3.1387,-2.0869;1.9759,.6714,.8494;2.2849,1.5416,1.1128;-1.8886,-.6585,.7984;-1.6882,-.9119,1.7029;2.7732,.1495,.5961;-2.3672,-1.4169,.3872;-3.2002,-2.7477,-.1886;-4.1565,-2.8095,-.1361;4.2101,-.6373,.2486;4.5378,-.8835,-.6187;-.9385,2.8845,-1.1603;-1.7151,3.2837,-.7596;-.4562,1.4211,-.7487; -458.05322434 269.23005237 -727.28327671 -1157.69651126 430.41323455 -913.37194245 455.31871810 2.00600570 30.000006756118 30.000006756118 60.000013512236 -30.117273752843 -2.678134254139 -32.795408006982 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0664 -534.7657 -534.1895 -534.1748 -534.1557 -534.1500 -35.6130 -34.7128 -34.3899 -34.2887 -33.9700 -33.8442 -21.2437 -21.2067 -20.5840 -20.1844 -20.1645 -20.0632 -20.0357 -17.6297 -16.7201 -16.5855 -15.9171 -15.3170 -15.0806 -14.5538 -14.1696 -14.0336 -13.9646 -13.9414 -0.6250 -0.2223 -0.1839 0.7236 1.0199 1.8835 2.2847 2.3159 3.1263 4.8751 5.2066 6.6070 7.2520 17.5546 17.7512 18.3480 19.2295 19.5865 19.6171 20.1139 20.6381 21.6968 21.8601 22.0089 22.3315 22.7420 22.9049 23.3348 23.4832 24.0414 24.4119 24.6935 27.3931 27.6857 27.9026 28.1627 28.5311 28.6583 29.4277 29.7467 30.0258 30.7893 33.1900 34.3929 42.4957 43.1565 43.2131 44.2060 44.2651 44.4553 44.5689 44.6691 44.6928 44.7424 44.8155 44.8368 44.8590 45.1140 45.2276 45.5116 45.7662 46.2855 46.9067 48.3757 48.7356 49.6721 49.7535 61.3308 61.8194 61.8470 65.0533 65.0954 68.3223 68.8838 68.8987 70.0387 72.0288 72.1779 74.9774 76.4656 682.6410 684.1650 685.1286 689.3705 691.0267 694.3452 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897188 0.511063 0.511250 0.456386 0.454657 0.463410 -0.882975 0.453762 -0.882060 0.454213 0.490089 0.489224 -0.832767 0.456386 -0.834663 0.455189 -0.829411 0.462419 0.501014 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8972 0.4889 0.4887 0.5436 0.5453 0.5366 8.8830 0.5462 8.8821 0.5458 0.5099 0.5108 8.8328 0.5436 8.8347 0.5448 8.8294 0.5376 0.4990 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 -0.8972 0.5111 0.5113 0.4564 0.4547 0.4634 -0.8830 0.4538 -0.8821 0.4542 0.4901 0.4892 -0.8328 0.4564 -0.8347 0.4552 -0.8294 0.4624 0.5010 1.6828 0.7616 0.7617 0.7747 0.7762 0.7685 1.6779 0.7776 1.6795 0.7772 0.7838 0.7847 1.7099 0.7745 1.7070 0.7758 1.7276 0.7695 0.7766 1.6828 0.7616 0.7617 0.7747 0.7762 0.7685 1.6779 0.7776 1.6795 0.7772 0.7838 0.7847 1.7099 0.7745 1.7070 0.7758 1.7276 0.7695 0.7766 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5170 0.5195 0.5916 0.2407 0.2379 0.7736 0.7750 0.7674 0.7756 0.6328 0.7753 0.6317 0.1482 0.1504 0.7737 0.7745 0.7683 0.1803 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004539269 -458.019209794505 -0.12059 -0.06912 -0.18971 -0.36246 0.22536 -0.13710 -0.52077 -0.11336 -0.63414 0.67595 1.71814 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1179,.5193,-.4747;-.8449,.0007,.0633;.7746,.5983,.0555;4.6746,-1.1849,.8852;-2.9297,-3.2979,-.9266;-.9453,3.1387,-2.0869;1.9759,.6714,.8494;2.2849,1.5416,1.1128;-1.8886,-.6585,.7984;-1.6882,-.9119,1.7029;2.7732,.1495,.5961;-2.3672,-1.4169,.3872;-3.2002,-2.7477,-.1886;-4.1565,-2.8095,-.1361;4.2101,-.6373,.2486;4.5378,-.8835,-.6187;-.9385,2.8845,-1.1603;-1.7151,3.2837,-.7596;-.4562,1.4211,-.7487; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.2300523676 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 2.288e-02 Time for diagonalization 0.003 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 0.009 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1179,.5193,-.4747;-.8449,.0007,.0633;.7746,.5983,.0555;4.6746,-1.1849,.8852;-2.9297,-3.2979,-.9266;-.9453,3.1387,-2.0869;1.9759,.6714,.8494;2.2849,1.5416,1.1128;-1.8886,-.6585,.7984;-1.6882,-.9119,1.7029;2.7732,.1495,.5961;-2.3672,-1.4169,.3872;-3.2002,-2.7477,-.1886;-4.1565,-2.8095,-.1361;4.2101,-.6373,.2486;4.5378,-.8835,-.6187;-.9385,2.8845,-1.1603;-1.7151,3.2837,-.7596;-.4562,1.4211,-.7487; -458.05322664 269.23005237 -727.28327901 -1157.69663379 430.41335478 -913.37209344 455.31886680 2.00600537 30.000006756331 30.000006756331 60.000013512663 -30.117277967658 -2.678134371965 -32.795412339623 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0685 -534.7651 -534.1895 -534.1741 -534.1561 -534.1502 -35.6136 -34.7126 -34.3899 -34.2888 -33.9700 -33.8443 -21.2442 -21.2071 -20.5838 -20.1842 -20.1646 -20.0632 -20.0358 -17.6297 -16.7201 -16.5855 -15.9173 -15.3170 -15.0811 -14.5536 -14.1695 -14.0337 -13.9645 -13.9415 -0.6250 -0.2223 -0.1839 0.7235 1.0198 1.8836 2.2847 2.3159 3.1262 4.8751 5.2066 6.6068 7.2518 17.5545 17.7511 18.3478 19.2292 19.5865 19.6171 20.1139 20.6381 21.6968 21.8601 22.0089 22.3315 22.7420 22.9049 23.3348 23.4833 24.0413 24.4118 24.6935 27.3932 27.6856 27.9027 28.1627 28.5312 28.6582 29.4276 29.7466 30.0258 30.7891 33.1897 34.3927 42.4956 43.1560 43.2126 44.2062 44.2653 44.4554 44.5689 44.6692 44.6927 44.7424 44.8156 44.8370 44.8590 45.1141 45.2275 45.5117 45.7662 46.2854 46.9062 48.3756 48.7356 49.6721 49.7535 61.3310 61.8195 61.8470 65.0533 65.0955 68.3224 68.8839 68.8987 70.0383 72.0288 72.1781 74.9770 76.4652 682.6409 684.1650 685.1289 689.3703 691.0268 694.3440 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897218 0.511070 0.511258 0.456388 0.454657 0.463408 -0.882979 0.453765 -0.882048 0.454209 0.490091 0.489221 -0.832767 0.456385 -0.834665 0.455190 -0.829402 0.462415 0.501022 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8972 0.4889 0.4887 0.5436 0.5453 0.5366 8.8830 0.5462 8.8820 0.5458 0.5099 0.5108 8.8328 0.5436 8.8347 0.5448 8.8294 0.5376 0.4990 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 -0.8972 0.5111 0.5113 0.4564 0.4547 0.4634 -0.8830 0.4538 -0.8820 0.4542 0.4901 0.4892 -0.8328 0.4564 -0.8347 0.4552 -0.8294 0.4624 0.5010 1.6827 0.7615 0.7617 0.7747 0.7762 0.7685 1.6779 0.7776 1.6795 0.7772 0.7837 0.7847 1.7099 0.7745 1.7070 0.7758 1.7276 0.7695 0.7766 1.6827 0.7615 0.7617 0.7747 0.7762 0.7685 1.6779 0.7776 1.6795 0.7772 0.7837 0.7847 1.7099 0.7745 1.7070 0.7758 1.7276 0.7695 0.7766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5170 0.5195 0.5916 0.2408 0.2379 0.7736 0.7750 0.7674 0.7756 0.6328 0.7753 0.6317 0.1482 0.1504 0.7737 0.7745 0.7683 0.1803 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004539269 -458.019212092159 -0.12059 -0.06917 -0.18976 -0.36246 0.22538 -0.13708 -0.52077 -0.11335 -0.63412 0.67595 1.71813