Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2577,1.0046,-1.3916;1.6685,1.4857,-.6323;1.7303,1.2938,-2.1787;-1.9643,-1.5354,-1.2533;-1.8549,.5788,-1.3421;2.2251,2.14,.848;1.9663,1.3655,1.3991;-1.185,-2.2333,.1621;-1.3521,-1.4878,.7641;1.5697,2.8128,1.0566;-.2462,-2.1182,-.0783;-2.3631,-1.0282,-1.9951;-3.3136,-1.0937,-1.8504;-1.4742,1.3673,-.9032;-.5309,1.3371,-1.1501;-1.3079,.2554,1.5549;-1.9943,.6088,2.129;-1.3926,.737,.6958;1.4617,-1.5381,-.3834;2.1421,-2.0595,-.8215;1.433,-.6796,-.8561;1.3798,-.1055,2.1429;.4212,.0626,2.0498;1.5701,-.7119,1.4087; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.9390330625 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.412e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2577,1.0046,-1.3916;1.6685,1.4857,-.6323;1.7303,1.2938,-2.1787;-1.9643,-1.5354,-1.2533;-1.8549,.5788,-1.3421;2.2251,2.14,.848;1.9663,1.3655,1.3991;-1.185,-2.2333,.1621;-1.3521,-1.4878,.7641;1.5697,2.8128,1.0566;-.2462,-2.1182,-.0783;-2.3631,-1.0282,-1.9951;-3.3136,-1.0937,-1.8504;-1.4742,1.3673,-.9032;-.5309,1.3371,-1.1501;-1.3079,.2554,1.5549;-1.9943,.6088,2.129;-1.3926,.737,.6958;1.4617,-1.5381,-.3834;2.1421,-2.0595,-.8215;1.433,-.6796,-.8561;1.3798,-.1055,2.1429;.4212,.0626,2.0498;1.5701,-.7119,1.4087; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1730 GEPOL Volume 930.6728 GEPOL Surface-area 741.9468 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30214500 497.93903306 -1108.24117806 -1833.42160452 725.18042646 -0.06461146 -1216.75821022 606.45606521 2.00634189 39.999934544004 39.999934544004 79.999869088009 -40.086728636181 -3.574719588944 -43.661448225125 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3580 -530.2836 -530.2187 -530.1077 -529.9641 -529.9353 -529.8746 -529.7994 -30.5751 -30.2879 -30.1671 -30.0845 -29.9661 -29.7090 -29.5916 -29.4266 -16.3660 -16.0875 -16.0098 -15.8552 -15.7604 -15.6641 -15.6183 -15.5631 -13.4531 -13.1215 -12.5892 -12.3979 -12.0745 -12.0193 -11.9044 -11.3190 -10.2724 -10.1438 -10.1156 -10.0498 -9.9167 -9.8457 -9.7837 -9.7409 2.8197 4.2139 4.5192 4.5929 5.1045 6.3724 6.4848 6.7433 7.8943 8.4715 8.7461 8.8585 9.1774 9.4470 9.6079 9.7700 22.1085 22.4521 22.7784 23.5627 23.6685 24.0423 24.4757 24.9086 25.1778 25.2940 25.6631 26.1066 26.3227 26.6653 26.8853 27.4095 27.6158 28.1728 28.3664 28.9606 29.3429 29.6121 30.1817 30.6527 31.1532 31.2679 31.6226 32.1977 32.2168 32.4969 33.2068 33.6364 34.0122 34.5896 34.8836 36.4106 37.2057 37.4278 39.5185 39.8736 46.2653 47.1570 48.0759 48.1668 48.2640 48.3548 48.3936 48.4583 48.4638 48.5947 48.6082 48.6826 48.6962 48.8502 48.8784 48.9463 49.1207 49.1615 49.3034 49.3895 49.5606 49.9816 50.2031 51.9412 52.5835 53.3910 53.5099 53.8613 54.1992 54.9735 55.0245 55.1649 67.9248 68.2096 68.8301 69.1025 69.3853 69.4920 70.1181 70.5762 73.4895 73.8798 74.3516 74.5405 74.6448 74.9548 75.0759 75.2721 686.9776 688.2069 691.5765 693.1413 694.3904 694.8187 695.7348 696.4510 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.895995 0.469315 0.471185 0.453346 0.447162 -0.912105 0.458073 -0.936677 0.448384 0.459612 0.454816 -0.917381 0.456001 -0.945795 0.453545 -0.902727 0.466967 0.462190 -0.897798 0.468448 0.467757 -0.932863 0.455974 0.448566 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8960 0.5307 0.5288 0.5467 0.5528 8.9121 0.5419 8.9367 0.5516 0.5404 0.5452 8.9174 0.5440 8.9458 0.5465 8.9027 0.5330 0.5378 8.8978 0.5316 0.5322 8.9329 0.5440 0.5514 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8960 0.4693 0.4712 0.4533 0.4472 -0.9121 0.4581 -0.9367 0.4484 0.4596 0.4548 -0.9174 0.4560 -0.9458 0.4535 -0.9027 0.4670 0.4622 -0.8978 0.4684 0.4678 -0.9329 0.4560 0.4486 1.6918 0.8041 0.7634 0.8230 0.8278 1.6321 0.8177 1.6062 0.8194 0.7733 0.8152 1.6172 0.7764 1.5965 0.8156 1.6737 0.7672 0.8144 1.6779 0.7662 0.8028 1.6118 0.8155 0.8159 1.6918 0.8041 0.7634 0.8230 0.8278 1.6321 0.8177 1.6062 0.8194 0.7733 0.8152 1.6172 0.7764 1.5965 0.8156 1.6737 0.7672 0.8144 1.6779 0.7662 0.8028 1.6118 0.8155 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6295 0.7615 0.1231 0.1398 0.1717 0.1608 0.6608 0.1487 0.6796 0.6548 0.7740 0.1636 0.7072 0.6934 0.1114 0.1234 0.7782 0.6937 0.1774 0.7648 0.6328 0.1274 0.7639 0.6582 0.6871 0.7171 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 21 7 8 7 10 8 15 10 18 11 12 13 14 13 17 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009169373 -610.240238308754 -0.11318 0.25569 0.14251 0.72534 0.08185 0.80718 -0.60662 -0.06645 -0.67308 1.06061 2.69585 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2583,1.0031,-1.3907;1.6668,1.4876,-.6323;1.7311,1.2909,-2.1779;-1.9665,-1.5361,-1.2546;-1.8538,.5771,-1.3442;2.225,2.1405,.8463;1.9663,1.366,1.3976;-1.1844,-2.2327,.1581;-1.3519,-1.4889,.7622;1.5709,2.814,1.0576;-.2454,-2.1161,-.0812;-2.3674,-1.0301,-1.9964;-3.3153,-1.0856,-1.8416;-1.4738,1.3651,-.9031;-.5301,1.3357,-1.1488;-1.3086,.2537,1.5542;-1.9951,.6076,2.1277;-1.3918,.736,.6952;1.4643,-1.538,-.3815;2.1451,-2.0581,-.8188;1.4341,-.6802,-.8552;1.3791,-.1025,2.1417;.4196,.0603,2.0506;1.5699,-.711,1.4097; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.9958724130 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.406e-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 0.010 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2583,1.0031,-1.3907;1.6668,1.4876,-.6323;1.7311,1.2909,-2.1779;-1.9665,-1.5361,-1.2546;-1.8538,.5771,-1.3442;2.225,2.1405,.8463;1.9663,1.366,1.3976;-1.1844,-2.2327,.1581;-1.3519,-1.4889,.7622;1.5709,2.814,1.0576;-.2454,-2.1161,-.0812;-2.3674,-1.0301,-1.9964;-3.3153,-1.0856,-1.8416;-1.4738,1.3651,-.9031;-.5301,1.3357,-1.1488;-1.3086,.2537,1.5542;-1.9951,.6076,2.1277;-1.3918,.736,.6952;1.4643,-1.538,-.3815;2.1451,-2.0581,-.8188;1.4341,-.6802,-.8552;1.3791,-.1025,2.1417;.4196,.0603,2.0506;1.5699,-.711,1.4097; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1733 GEPOL Volume 930.3986 GEPOL Surface-area 741.6971 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30217151 497.99587241 -1108.29804392 -1833.52802054 725.22997661 -0.06454624 -1216.76432953 606.46215802 2.00633183 39.999933623396 39.999933623396 79.999867246793 -40.087519055162 -3.574831842180 -43.662350897342 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3581 -530.2767 -530.2157 -530.1060 -529.9626 -529.9342 -529.8785 -529.8031 -30.5772 -30.2896 -30.1692 -30.0873 -29.9700 -29.7110 -29.5920 -29.4293 -16.3679 -16.0883 -16.0142 -15.8546 -15.7634 -15.6622 -15.6177 -15.5634 -13.4548 -13.1220 -12.5925 -12.3988 -12.0779 -12.0201 -11.9087 -11.3204 -10.2727 -10.1439 -10.1143 -10.0493 -9.9189 -9.8448 -9.7839 -9.7415 2.8225 4.2166 4.5240 4.5989 5.1068 6.3764 6.4910 6.7419 7.8997 8.4747 8.7507 8.8614 9.1803 9.4515 9.6101 9.7716 22.1033 22.4519 22.7719 23.5608 23.6650 24.0421 24.4733 24.9108 25.1753 25.2885 25.6713 26.1063 26.3299 26.6685 26.8966 27.4089 27.6207 28.1796 28.3744 28.9620 29.3482 29.6155 30.1841 30.6543 31.1555 31.2637 31.6263 32.2109 32.2251 32.4985 33.2082 33.6431 34.0122 34.5995 34.8900 36.4178 37.2051 37.4176 39.5189 39.8772 46.2678 47.1612 48.0770 48.1653 48.2606 48.3523 48.3932 48.4536 48.4601 48.5941 48.6052 48.6824 48.6954 48.8492 48.8774 48.9456 49.1219 49.1576 49.3023 49.3867 49.5577 49.9837 50.1966 51.9371 52.5775 53.3914 53.5029 53.8545 54.2005 54.9754 55.0212 55.1670 67.9361 68.2180 68.8461 69.1103 69.4138 69.5058 70.1295 70.5713 73.4979 73.8959 74.3715 74.5567 74.6675 74.9576 75.0689 75.2848 686.9826 688.2126 691.5805 693.1513 694.3954 694.8177 695.7533 696.4549 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.896119 0.469401 0.471161 0.453397 0.447030 -0.912184 0.458194 -0.936607 0.448440 0.459598 0.454825 -0.917502 0.455910 -0.945662 0.453645 -0.902806 0.466928 0.462217 -0.897827 0.468378 0.467791 -0.932858 0.456019 0.448628 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8961 0.5306 0.5288 0.5466 0.5530 8.9122 0.5418 8.9366 0.5516 0.5404 0.5452 8.9175 0.5441 8.9457 0.5464 8.9028 0.5331 0.5378 8.8978 0.5316 0.5322 8.9329 0.5440 0.5514 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8961 0.4694 0.4712 0.4534 0.4470 -0.9122 0.4582 -0.9366 0.4484 0.4596 0.4548 -0.9175 0.4559 -0.9457 0.4536 -0.9028 0.4669 0.4622 -0.8978 0.4684 0.4678 -0.9329 0.4560 0.4486 1.6916 0.8041 0.7635 0.8230 0.8279 1.6321 0.8176 1.6064 0.8193 0.7733 0.8152 1.6171 0.7764 1.5967 0.8155 1.6736 0.7673 0.8144 1.6779 0.7662 0.8028 1.6119 0.8155 0.8158 1.6916 0.8041 0.7635 0.8230 0.8279 1.6321 0.8176 1.6064 0.8193 0.7733 0.8152 1.6171 0.7764 1.5967 0.8155 1.6736 0.7673 0.8144 1.6779 0.7662 0.8028 1.6119 0.8155 0.8158 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6292 0.7615 0.1231 0.1400 0.1720 0.1610 0.6607 0.1486 0.6797 0.6545 0.7740 0.1638 0.7072 0.6933 0.1113 0.1234 0.7782 0.6935 0.1775 0.7649 0.6326 0.1275 0.7639 0.6581 0.6871 0.7170 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 21 7 8 7 10 8 15 10 18 11 12 13 14 13 17 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009171843 -610.240242391236 -0.10925 0.25657 0.14732 0.73311 0.08223 0.81535 -0.59202 -0.06456 -0.65658 1.05716 2.68709 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2583,1.0031,-1.3907;1.6668,1.4876,-.6323;1.7311,1.2909,-2.1779;-1.9665,-1.5361,-1.2546;-1.8538,.5771,-1.3442;2.225,2.1405,.8463;1.9663,1.366,1.3976;-1.1844,-2.2327,.1581;-1.3519,-1.4889,.7622;1.5709,2.814,1.0576;-.2454,-2.1161,-.0812;-2.3674,-1.0301,-1.9964;-3.3153,-1.0856,-1.8416;-1.4738,1.3651,-.9031;-.5301,1.3357,-1.1488;-1.3086,.2537,1.5542;-1.9951,.6076,2.1277;-1.3918,.736,.6952;1.4643,-1.538,-.3815;2.1451,-2.0581,-.8188;1.4341,-.6802,-.8552;1.3791,-.1025,2.1417;.4196,.0603,2.0506;1.5699,-.711,1.4097; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.9958724130 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.406e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2583,1.0031,-1.3907;1.6668,1.4876,-.6323;1.7311,1.2909,-2.1779;-1.9665,-1.5361,-1.2546;-1.8538,.5771,-1.3442;2.225,2.1405,.8463;1.9663,1.366,1.3976;-1.1844,-2.2327,.1581;-1.3519,-1.4889,.7622;1.5709,2.814,1.0576;-.2454,-2.1161,-.0812;-2.3674,-1.0301,-1.9964;-3.3153,-1.0856,-1.8416;-1.4738,1.3651,-.9031;-.5301,1.3357,-1.1488;-1.3086,.2537,1.5542;-1.9951,.6076,2.1277;-1.3918,.736,.6952;1.4643,-1.538,-.3815;2.1451,-2.0581,-.8188;1.4341,-.6802,-.8552;1.3791,-.1025,2.1417;.4196,.0603,2.0506;1.5699,-.711,1.4097; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1733 GEPOL Volume 930.3986 GEPOL Surface-area 741.6971 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30215363 497.99587241 -1108.29802604 -1833.52717749 725.22915144 -0.06454667 -1216.76319833 606.46104470 2.00633364 39.999933624161 39.999933624161 79.999867248323 -40.087486840812 -3.574830869268 -43.662317710080 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3573 -530.2748 -530.2158 -530.1072 -529.9579 -529.9323 -529.8776 -529.8033 -30.5768 -30.2893 -30.1687 -30.0865 -29.9692 -29.7104 -29.5917 -29.4287 -16.3675 -16.0882 -16.0137 -15.8548 -15.7620 -15.6618 -15.6174 -15.5631 -13.4545 -13.1216 -12.5923 -12.3983 -12.0774 -12.0195 -11.9084 -11.3200 -10.2720 -10.1437 -10.1137 -10.0495 -9.9173 -9.8445 -9.7837 -9.7410 2.8227 4.2170 4.5243 4.5997 5.1070 6.3767 6.4914 6.7420 7.8999 8.4749 8.7510 8.8616 9.1804 9.4519 9.6102 9.7717 22.1036 22.4521 22.7721 23.5609 23.6652 24.0423 24.4735 24.9113 25.1755 25.2885 25.6721 26.1067 26.3302 26.6690 26.8972 27.4090 27.6212 28.1796 28.3750 28.9624 29.3487 29.6160 30.1843 30.6546 31.1559 31.2644 31.6265 32.2112 32.2255 32.4990 33.2085 33.6436 34.0126 34.6001 34.8905 36.4182 37.2053 37.4181 39.5192 39.8775 46.2683 47.1615 48.0774 48.1654 48.2612 48.3525 48.3933 48.4541 48.4605 48.5942 48.6056 48.6830 48.6956 48.8497 48.8779 48.9459 49.1218 49.1577 49.3031 49.3869 49.5586 49.9838 50.1970 51.9374 52.5778 53.3917 53.5032 53.8546 54.2008 54.9757 55.0215 55.1678 67.9364 68.2185 68.8465 69.1105 69.4147 69.5062 70.1297 70.5715 73.4983 73.8961 74.3724 74.5569 74.6675 74.9579 75.0690 75.2852 686.9836 688.2136 691.5816 693.1530 694.3964 694.8185 695.7539 696.4556 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.896108 0.469400 0.471157 0.453371 0.447018 -0.912202 0.458203 -0.936596 0.448435 0.459600 0.454809 -0.917440 0.455897 -0.945680 0.453650 -0.902813 0.466929 0.462223 -0.897804 0.468379 0.467778 -0.932834 0.456012 0.448618 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8961 0.5306 0.5288 0.5466 0.5530 8.9122 0.5418 8.9366 0.5516 0.5404 0.5452 8.9174 0.5441 8.9457 0.5464 8.9028 0.5331 0.5378 8.8978 0.5316 0.5322 8.9328 0.5440 0.5514 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8961 0.4694 0.4712 0.4534 0.4470 -0.9122 0.4582 -0.9366 0.4484 0.4596 0.4548 -0.9174 0.4559 -0.9457 0.4536 -0.9028 0.4669 0.4622 -0.8978 0.4684 0.4678 -0.9328 0.4560 0.4486 1.6916 0.8041 0.7635 0.8230 0.8279 1.6321 0.8176 1.6064 0.8193 0.7733 0.8152 1.6172 0.7764 1.5966 0.8155 1.6736 0.7673 0.8144 1.6779 0.7662 0.8028 1.6120 0.8155 0.8159 1.6916 0.8041 0.7635 0.8230 0.8279 1.6321 0.8176 1.6064 0.8193 0.7733 0.8152 1.6172 0.7764 1.5966 0.8155 1.6736 0.7673 0.8144 1.6779 0.7662 0.8028 1.6120 0.8155 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6292 0.7615 0.1232 0.1400 0.1720 0.1610 0.6607 0.1486 0.6797 0.6545 0.7740 0.1638 0.7072 0.6933 0.1113 0.1234 0.7783 0.6935 0.1775 0.7649 0.6326 0.1275 0.7639 0.6581 0.6871 0.7170 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 21 7 8 7 10 8 15 10 18 11 12 13 14 13 17 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009171843 -610.240224510075 -0.10925 0.25653 0.14727 0.73311 0.08210 0.81521 -0.59202 -0.06469 -0.65671 1.05713 2.68701