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:1.0624,1.3527,-1.2877;1.2358,1.5409,-.3302;1.4165,2.0983,-1.7822;-1.2912,-1.3254,-1.9134;-.6536,-.8864,1.2642;1.4312,1.6231,1.3512;.5161,1.8449,1.6277;-1.5005,.5134,-1.5077;-2.126,1.2357,-1.3824;1.4864,.6627,1.5042;-.6054,.9158,-1.4512;-.9532,-2.236,-1.9325;-1.2096,-2.5903,-1.0752;-1.5724,-.5867,1.1241;-1.5884,-.2946,.1939;-1.2187,1.9736,2.037;-1.23,1.9486,2.999;-1.4225,1.0511,1.7638;1.6461,-1.4227,-1.2588;.7793,-1.7718,-1.548;1.5769,-.4641,-1.4145;1.1538,-1.1873,1.3797;1.5474,-1.9034,1.888;1.3887,-1.3569,.4347; 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 503.3137912324 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 3.239e-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:1.0624,1.3527,-1.2877;1.2358,1.5409,-.3302;1.4165,2.0983,-1.7822;-1.2912,-1.3254,-1.9134;-.6536,-.8864,1.2642;1.4312,1.6231,1.3512;.5161,1.8449,1.6277;-1.5005,.5134,-1.5077;-2.126,1.2357,-1.3824;1.4864,.6627,1.5042;-.6054,.9158,-1.4512;-.9532,-2.236,-1.9325;-1.2096,-2.5903,-1.0752;-1.5724,-.5867,1.1241;-1.5884,-.2946,.1939;-1.2187,1.9736,2.037;-1.23,1.9486,2.999;-1.4225,1.0511,1.7638;1.6461,-1.4227,-1.2588;.7793,-1.7718,-1.548;1.5769,-.4641,-1.4145;1.1538,-1.1873,1.3797;1.5474,-1.9034,1.888;1.3887,-1.3569,.4347; 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 1725 GEPOL Volume 931.0884 GEPOL Surface-area 741.9480 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30228847 503.31379123 -1113.61607970 -1843.70576082 730.08968111 -0.06348384 -1216.75399005 606.45170158 2.00634937 39.999959527777 39.999959527777 79.999919055554 -40.085404272179 -3.574629270937 -43.660033543117 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 -530.2934 -530.2387 -530.2218 -530.2174 -530.0139 -529.9173 -529.8777 -529.8726 -30.5601 -30.2529 -30.2226 -30.1157 -29.9968 -29.7109 -29.6067 -29.4355 -16.3175 -16.1781 -16.0389 -15.8576 -15.8023 -15.6757 -15.6218 -15.5882 -13.2728 -13.1664 -12.4920 -12.3962 -12.3070 -12.0681 -11.7965 -11.4273 -10.1846 -10.1606 -10.1186 -10.0638 -9.9045 -9.8780 -9.8464 -9.7656 2.7220 4.2841 4.4344 4.5155 5.2241 6.3539 6.5681 6.9385 7.6933 8.3228 8.6744 8.9631 9.2799 9.4251 9.5699 9.7574 22.4524 22.7224 22.9564 23.2329 23.7681 24.1387 24.2176 24.8067 24.9472 25.1650 25.6590 26.0990 26.3230 26.5260 27.0717 27.3886 27.5560 28.0725 28.5183 28.8791 29.5402 29.6550 29.8778 30.1445 31.2684 31.5679 31.6262 32.1530 32.5979 33.0596 33.2269 33.9238 34.3845 34.7414 35.0943 36.4022 37.8580 38.1153 39.0520 39.6226 45.9806 47.6186 47.9649 48.2574 48.3593 48.3822 48.4558 48.5214 48.5692 48.6251 48.6704 48.7007 48.7479 48.7985 48.9796 49.0808 49.1338 49.1774 49.3198 49.3755 49.5429 50.0375 50.9653 51.4261 52.1692 53.0462 53.4050 53.8339 54.5431 54.7484 55.4857 56.0365 67.0132 68.3789 68.9602 69.0262 69.4305 69.8617 70.0449 70.5199 72.9878 74.1505 74.2346 74.4960 74.6865 74.7517 74.9359 75.2923 686.9729 688.9026 691.1023 692.6622 694.4955 695.2977 695.5283 696.5790 -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 -0.901867 0.467317 0.470242 0.464654 0.451448 -0.939702 0.450027 -0.905952 0.468168 0.451280 0.469413 -0.900088 0.458844 -0.941879 0.449538 -0.915813 0.457372 0.452368 -0.936269 0.449330 0.453495 -0.902767 0.467422 0.463419 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 8.9019 0.5327 0.5298 0.5353 0.5486 8.9397 0.5500 8.9060 0.5318 0.5487 0.5306 8.9001 0.5412 8.9419 0.5505 8.9158 0.5426 0.5476 8.9363 0.5507 0.5465 8.9028 0.5326 0.5366 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 -0.9019 0.4673 0.4702 0.4647 0.4514 -0.9397 0.4500 -0.9060 0.4682 0.4513 0.4694 -0.9001 0.4588 -0.9419 0.4495 -0.9158 0.4574 0.4524 -0.9363 0.4493 0.4535 -0.9028 0.4674 0.4634 1.6807 0.8084 0.7645 0.8006 0.8212 1.6062 0.8255 1.6648 0.7663 0.8165 0.8029 1.6444 0.7776 1.5994 0.8209 1.6208 0.7753 0.8241 1.6083 0.8239 0.8134 1.6748 0.7671 0.8117 1.6807 0.8084 0.7645 0.8006 0.8212 1.6062 0.8255 1.6648 0.7663 0.8165 0.8029 1.6444 0.7776 1.5994 0.8209 1.6208 0.7753 0.8241 1.6083 0.8239 0.8134 1.6748 0.7671 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6233 0.7618 0.1464 0.1108 0.1827 0.7024 0.6917 0.1268 0.6739 0.7024 0.1524 0.7626 0.6510 0.1216 0.1137 0.7702 0.1408 0.6933 0.1608 0.7766 0.6608 0.6846 0.7028 0.1757 0.7643 0.6328 0 1 0 2 0 10 0 20 1 5 3 11 4 13 4 21 5 6 5 9 6 15 7 8 7 10 7 14 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009508603 -610.240112915748 -0.23064 -0.01986 -0.25050 0.53683 0.01249 0.54932 0.80548 -0.19707 0.60840 0.85712 2.17864 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:1.0617,1.353,-1.2869;1.237,1.5402,-.3298;1.4146,2.0992,-1.7811;-1.2883,-1.3261,-1.9151;-.6546,-.8878,1.2626;1.432,1.6244,1.3525;.5163,1.8458,1.6274;-1.5007,.5105,-1.5031;-2.1282,1.2335,-1.4029;1.4861,.6638,1.5041;-.6068,.9166,-1.4532;-.9528,-2.2373,-1.9346;-1.2094,-2.5907,-1.0767;-1.5729,-.5849,1.1269;-1.5911,-.2925,.197;-1.2176,1.9755,2.0437;-1.2265,1.9472,3.0052;-1.4213,1.0538,1.7682;1.6461,-1.4231,-1.2593;.7797,-1.7732,-1.5477;1.5757,-.465,-1.4167;1.1537,-1.1875,1.3799;1.5456,-1.9046,1.8875;1.3908,-1.3558,.4355; 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 503.1737824999 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 3.241e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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:1.0617,1.353,-1.2869;1.237,1.5402,-.3298;1.4146,2.0992,-1.7811;-1.2883,-1.3261,-1.9151;-.6546,-.8878,1.2626;1.432,1.6244,1.3525;.5163,1.8458,1.6274;-1.5007,.5105,-1.5031;-2.1282,1.2335,-1.4029;1.4861,.6638,1.5041;-.6068,.9166,-1.4532;-.9528,-2.2373,-1.9346;-1.2094,-2.5907,-1.0767;-1.5729,-.5849,1.1269;-1.5911,-.2925,.197;-1.2176,1.9755,2.0437;-1.2265,1.9472,3.0052;-1.4213,1.0538,1.7682;1.6461,-1.4231,-1.2593;.7797,-1.7732,-1.5477;1.5757,-.465,-1.4167;1.1537,-1.1875,1.3799;1.5456,-1.9046,1.8875;1.3908,-1.3558,.4355; 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 1729 GEPOL Volume 931.0397 GEPOL Surface-area 742.0068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30225206 503.17378250 -1113.47603456 -1843.43500551 729.95897094 -0.06345312 -1216.76012042 606.45786836 2.00633908 39.999965187046 39.999965187046 79.999930374093 -40.086231423817 -3.574630111082 -43.660861534899 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 -530.2923 -530.2394 -530.2199 -530.2151 -530.0126 -529.9180 -529.8806 -529.8667 -30.5619 -30.2546 -30.2250 -30.1175 -30.0010 -29.7133 -29.6088 -29.4388 -16.3206 -16.1811 -16.0390 -15.8569 -15.8057 -15.6758 -15.6224 -15.5858 -13.2693 -13.1741 -12.4928 -12.3977 -12.3092 -12.0606 -11.8017 -11.4274 -10.1871 -10.1608 -10.1192 -10.0644 -9.9061 -9.8794 -9.8468 -9.7637 2.7247 4.2836 4.4352 4.5208 5.2261 6.3529 6.5685 6.9403 7.6996 8.3210 8.6732 8.9605 9.2868 9.4203 9.5679 9.7563 22.4543 22.7281 22.9525 23.2226 23.7682 24.1458 24.2179 24.8094 24.9538 25.1723 25.6626 26.1091 26.3268 26.5314 27.0774 27.3820 27.5583 28.0804 28.5195 28.8764 29.5290 29.6504 29.8694 30.1450 31.2626 31.5699 31.6218 32.1368 32.5956 33.0504 33.2194 33.9195 34.3905 34.7361 35.1067 36.4058 37.8499 38.0967 39.0558 39.6158 45.9795 47.6158 47.9615 48.2523 48.3574 48.3780 48.4550 48.5157 48.5647 48.6214 48.6695 48.6988 48.7462 48.7987 48.9794 49.0818 49.1186 49.1685 49.3208 49.3698 49.5416 50.0345 50.9602 51.4518 52.1715 53.0570 53.4109 53.8526 54.5464 54.7505 55.4999 56.0246 67.0158 68.3707 68.9501 69.0352 69.4385 69.8777 70.0480 70.5631 72.9913 74.1637 74.2164 74.4651 74.6875 74.7655 74.9343 75.3020 686.9758 688.8955 691.1035 692.6591 694.4806 695.2977 695.5218 696.5717 -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 -0.901800 0.467221 0.470210 0.464484 0.451284 -0.939587 0.449959 -0.905701 0.468216 0.451240 0.469551 -0.900141 0.458834 -0.942188 0.449848 -0.915768 0.457379 0.452321 -0.936205 0.449271 0.453478 -0.902728 0.467401 0.463419 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 8.9018 0.5328 0.5298 0.5355 0.5487 8.9396 0.5500 8.9057 0.5318 0.5488 0.5304 8.9001 0.5412 8.9422 0.5502 8.9158 0.5426 0.5477 8.9362 0.5507 0.5465 8.9027 0.5326 0.5366 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 -0.9018 0.4672 0.4702 0.4645 0.4513 -0.9396 0.4500 -0.9057 0.4682 0.4512 0.4696 -0.9001 0.4588 -0.9422 0.4498 -0.9158 0.4574 0.4523 -0.9362 0.4493 0.4535 -0.9027 0.4674 0.4634 1.6806 0.8085 0.7645 0.8009 0.8213 1.6063 0.8255 1.6654 0.7663 0.8165 0.8027 1.6443 0.7775 1.5991 0.8206 1.6208 0.7753 0.8241 1.6082 0.8240 0.8134 1.6747 0.7671 0.8116 1.6806 0.8085 0.7645 0.8009 0.8213 1.6063 0.8255 1.6654 0.7663 0.8165 0.8027 1.6443 0.7775 1.5991 0.8206 1.6208 0.7753 0.8241 1.6082 0.8240 0.8134 1.6747 0.7671 0.8116 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6236 0.7619 0.1463 0.1106 0.1826 0.7024 0.6920 0.1266 0.6741 0.7025 0.1523 0.7626 0.6510 0.1218 0.1135 0.7703 0.1408 0.6930 0.1606 0.7766 0.6610 0.6847 0.7030 0.1754 0.7643 0.6331 0 1 0 2 0 10 0 20 1 5 3 11 4 13 4 21 5 6 5 9 6 15 7 8 7 10 7 14 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009500027 -610.240128270202 -0.23272 -0.02049 -0.25321 0.53538 0.01402 0.54940 0.77079 -0.19900 0.57179 0.83241 2.11581 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:1.0617,1.353,-1.2869;1.237,1.5402,-.3298;1.4146,2.0992,-1.7811;-1.2883,-1.3261,-1.9151;-.6546,-.8878,1.2626;1.432,1.6244,1.3525;.5163,1.8458,1.6274;-1.5007,.5105,-1.5031;-2.1282,1.2335,-1.4029;1.4861,.6638,1.5041;-.6068,.9166,-1.4532;-.9528,-2.2373,-1.9346;-1.2094,-2.5907,-1.0767;-1.5729,-.5849,1.1269;-1.5911,-.2925,.197;-1.2176,1.9755,2.0437;-1.2265,1.9472,3.0052;-1.4213,1.0538,1.7682;1.6461,-1.4231,-1.2593;.7797,-1.7732,-1.5477;1.5757,-.465,-1.4167;1.1537,-1.1875,1.3799;1.5456,-1.9046,1.8875;1.3908,-1.3558,.4355; 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 503.1737824999 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 3.241e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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:1.0617,1.353,-1.2869;1.237,1.5402,-.3298;1.4146,2.0992,-1.7811;-1.2883,-1.3261,-1.9151;-.6546,-.8878,1.2626;1.432,1.6244,1.3525;.5163,1.8458,1.6274;-1.5007,.5105,-1.5031;-2.1282,1.2335,-1.4029;1.4861,.6638,1.5041;-.6068,.9166,-1.4532;-.9528,-2.2373,-1.9346;-1.2094,-2.5907,-1.0767;-1.5729,-.5849,1.1269;-1.5911,-.2925,.197;-1.2176,1.9755,2.0437;-1.2265,1.9472,3.0052;-1.4213,1.0538,1.7682;1.6461,-1.4231,-1.2593;.7797,-1.7732,-1.5477;1.5757,-.465,-1.4167;1.1537,-1.1875,1.3799;1.5456,-1.9046,1.8875;1.3908,-1.3558,.4355; 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 1729 GEPOL Volume 931.0397 GEPOL Surface-area 742.0068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30223321 503.17378250 -1113.47601571 -1843.43392232 729.95790661 -0.06345360 -1216.75883298 606.45659977 2.00634115 39.999965190220 39.999965190220 79.999930380439 -40.086195492159 -3.574628750554 -43.660824242713 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 -530.2914 -530.2341 -530.2205 -530.2137 -530.0104 -529.9163 -529.8810 -529.8663 -30.5612 -30.2542 -30.2242 -30.1166 -30.0000 -29.7128 -29.6079 -29.4383 -16.3196 -16.1804 -16.0385 -15.8564 -15.8051 -15.6752 -15.6220 -15.5856 -13.2689 -13.1735 -12.4923 -12.3976 -12.3086 -12.0601 -11.8012 -11.4268 -10.1865 -10.1597 -10.1185 -10.0643 -9.9054 -9.8790 -9.8467 -9.7632 2.7249 4.2841 4.4356 4.5212 5.2268 6.3533 6.5688 6.9407 7.7000 8.3213 8.6735 8.9609 9.2871 9.4208 9.5684 9.7566 22.4545 22.7283 22.9527 23.2229 23.7685 24.1463 24.2182 24.8097 24.9540 25.1726 25.6630 26.1096 26.3270 26.5319 27.0777 27.3824 27.5586 28.0810 28.5200 28.8767 29.5299 29.6507 29.8701 30.1456 31.2634 31.5705 31.6221 32.1374 32.5961 33.0509 33.2200 33.9201 34.3910 34.7366 35.1074 36.4063 37.8503 38.0971 39.0562 39.6162 45.9801 47.6165 47.9616 48.2527 48.3578 48.3784 48.4553 48.5164 48.5652 48.6221 48.6699 48.6993 48.7468 48.7989 48.9798 49.0820 49.1192 49.1690 49.3211 49.3701 49.5420 50.0348 50.9607 51.4525 52.1719 53.0576 53.4113 53.8531 54.5467 54.7509 55.5003 56.0252 67.0160 68.3711 68.9507 69.0363 69.4387 69.8782 70.0484 70.5638 72.9917 74.1642 74.2171 74.4658 74.6879 74.7658 74.9344 75.3026 686.9768 688.8975 691.1042 692.6600 694.4833 695.2981 695.5228 696.5725 -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 -0.901792 0.467222 0.470202 0.464478 0.451267 -0.939591 0.449957 -0.905597 0.468214 0.451233 0.469502 -0.900165 0.458827 -0.942175 0.449831 -0.915733 0.457372 0.452302 -0.936180 0.449266 0.453460 -0.902702 0.467395 0.463407 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 8.9018 0.5328 0.5298 0.5355 0.5487 8.9396 0.5500 8.9056 0.5318 0.5488 0.5305 8.9002 0.5412 8.9422 0.5502 8.9157 0.5426 0.5477 8.9362 0.5507 0.5465 8.9027 0.5326 0.5366 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 -0.9018 0.4672 0.4702 0.4645 0.4513 -0.9396 0.4500 -0.9056 0.4682 0.4512 0.4695 -0.9002 0.4588 -0.9422 0.4498 -0.9157 0.4574 0.4523 -0.9362 0.4493 0.4535 -0.9027 0.4674 0.4634 1.6806 0.8085 0.7645 0.8009 0.8214 1.6062 0.8255 1.6656 0.7663 0.8165 0.8027 1.6443 0.7775 1.5991 0.8206 1.6209 0.7753 0.8241 1.6082 0.8240 0.8134 1.6748 0.7671 0.8117 1.6806 0.8085 0.7645 0.8009 0.8214 1.6062 0.8255 1.6656 0.7663 0.8165 0.8027 1.6443 0.7775 1.5991 0.8206 1.6209 0.7753 0.8241 1.6082 0.8240 0.8134 1.6748 0.7671 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6236 0.7619 0.1463 0.1106 0.1825 0.7023 0.6920 0.1266 0.6741 0.7026 0.1523 0.7626 0.6510 0.1219 0.1135 0.7703 0.1408 0.6930 0.1606 0.7766 0.6610 0.6847 0.7031 0.1754 0.7643 0.6332 0 1 0 2 0 10 0 20 1 5 3 11 4 13 4 21 5 6 5 9 6 15 7 8 7 10 7 14 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009500027 -610.240109417293 -0.23272 -0.02068 -0.25340 0.53538 0.01423 0.54961 0.77079 -0.19888 0.57191 0.83269 2.11652