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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7512,.3097,2.3692;3.2606,1.0605,2.0475;1.859,.6798,2.5585;-1.6434,1.4475,-.1201;-1.3729,-.5834,.5926;-.036,3.3158,-.0883;1.1113,.8747,-1.7679;.327,.4443,-2.1559;1.8135,-.9422,.1763;2.3022,-1.7535,.01;1.4695,.2098,-1.1491;2.2436,-.5198,.9587;-.8669,-1.329,.9748;.0591,-1.174,.7051;-2.3253,.7709,-.2789;-2.1147,.4287,-1.1626;-.0725,2.3811,.1358;.4131,1.9032,-.581;-1.2256,-.4465,-2.6333;-1.5178,-.533,-3.5458;-1.2543,-1.353,-2.2546;-1.3839,-2.8562,-1.3255;-1.2288,-2.4395,-.4538;-2.3327,-3.0212,-1.3468;.1821,1.2031,2.6373;.1235,1.694,1.7943;-.2607,.366,2.445; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.4087467001 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 3.388e-02 Time for diagonalization 0.009 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 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7512,.3097,2.3692;3.2606,1.0605,2.0475;1.859,.6798,2.5585;-1.6434,1.4475,-.1201;-1.3729,-.5834,.5926;-.036,3.3158,-.0883;1.1113,.8747,-1.7679;.327,.4443,-2.1559;1.8135,-.9422,.1763;2.3022,-1.7535,.01;1.4695,.2098,-1.1491;2.2436,-.5198,.9587;-.8669,-1.329,.9748;.0591,-1.174,.7051;-2.3253,.7709,-.2789;-2.1147,.4287,-1.1626;-.0725,2.3811,.1358;.4131,1.9032,-.581;-1.2256,-.4465,-2.6333;-1.5178,-.533,-3.5458;-1.2543,-1.353,-2.2546;-1.3839,-2.8562,-1.3255;-1.2288,-2.4395,-.4538;-2.3327,-3.0212,-1.3468;.1821,1.2031,2.6373;.1235,1.694,1.7943;-.2607,.366,2.445; 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 1972 GEPOL Volume 1051.3965 GEPOL Surface-area 834.7288 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59184460 607.40874670 -1294.00059130 -2156.69969101 862.69909971 -0.07145044 -1368.83900807 682.24716348 2.00636819 44.999947914966 44.999947914966 89.999895829931 -45.093378627166 -4.020403750202 -49.113782377367 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3133 -530.2831 -530.2581 -530.1741 -530.1237 -530.0943 -529.9442 -529.8325 -529.8221 -30.5549 -30.3734 -30.2830 -30.1138 -30.0021 -29.8524 -29.7583 -29.5649 -29.4664 -16.2406 -16.1685 -16.1011 -15.8811 -15.8373 -15.8030 -15.7369 -15.7175 -15.5725 -13.3930 -13.0691 -12.8546 -12.3630 -12.3111 -12.1814 -11.9256 -11.7777 -11.3680 -10.2048 -10.1963 -10.1767 -10.0755 -10.0474 -9.9293 -9.8374 -9.8200 -9.7772 2.6661 3.8860 4.3512 4.7794 4.9835 5.3026 6.2712 6.6509 7.0966 8.0669 8.1949 8.3749 8.9518 9.1090 9.1700 9.2801 9.6582 9.8118 22.4341 22.5843 22.7603 23.3665 23.5033 23.7606 24.0408 24.3948 24.8550 25.1672 25.2651 25.5838 25.8982 26.2443 26.6721 26.8472 27.0264 27.5199 27.7857 27.9695 28.3124 28.4710 29.0363 29.5937 29.7552 30.5064 30.7294 30.8394 31.1156 31.7416 31.8974 32.2611 32.6078 33.0067 33.3268 33.4334 33.8830 34.2332 35.5397 35.7377 36.9261 38.1088 38.2332 39.7583 40.5195 45.9204 47.6672 47.9467 48.1571 48.1893 48.2479 48.3818 48.3978 48.4699 48.5289 48.5711 48.6557 48.6871 48.7488 48.8294 48.8681 48.8776 48.9669 49.0255 49.2326 49.3276 49.3547 49.5173 49.7589 50.1969 50.6359 50.9333 52.5896 53.1048 53.5897 53.6751 53.9282 54.9091 55.0302 55.4197 56.2558 67.5032 67.8431 68.4201 68.8244 69.1604 69.2374 69.8186 70.5627 70.7400 73.3041 73.8641 74.0256 74.1431 74.4462 74.5942 74.7687 74.9503 75.6043 686.7133 688.5784 690.1435 692.6449 693.8164 694.3504 695.3303 695.6919 696.3540 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911234 0.460356 0.460346 0.450529 0.442805 0.469305 -0.944573 0.453045 -0.896738 0.469495 0.457991 0.467922 -0.935775 0.453779 -0.937735 0.446582 -0.901685 0.465328 -0.898817 0.467984 0.462664 -0.905494 0.453434 0.460998 -0.915862 0.461065 0.444285 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9112 0.5396 0.5397 0.5495 0.5572 0.5307 8.9446 0.5470 8.8967 0.5305 0.5420 0.5321 8.9358 0.5462 8.9377 0.5534 8.9017 0.5347 8.8988 0.5320 0.5373 8.9055 0.5466 0.5390 8.9159 0.5389 0.5557 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9112 0.4604 0.4603 0.4505 0.4428 0.4693 -0.9446 0.4530 -0.8967 0.4695 0.4580 0.4679 -0.9358 0.4538 -0.9377 0.4466 -0.9017 0.4653 -0.8988 0.4680 0.4627 -0.9055 0.4534 0.4610 -0.9159 0.4611 0.4443 1.6346 0.7726 0.8136 0.8202 0.8334 0.7652 1.6013 0.8176 1.6883 0.7644 0.8122 0.8069 1.6155 0.8174 1.5972 0.8205 1.6799 0.8110 1.6758 0.7663 0.8108 1.6357 0.8196 0.7721 1.6271 0.8107 0.8091 1.6346 0.7726 0.8136 0.8202 0.8334 0.7652 1.6013 0.8176 1.6883 0.7644 0.8122 0.8069 1.6155 0.8174 1.5972 0.8205 1.6799 0.8110 1.6758 0.7663 0.8108 1.6357 0.8196 0.7721 1.6271 0.8107 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 0.6588 0.1718 0.1556 0.6959 0.1233 0.6825 0.1464 0.7627 0.6959 0.6840 0.1769 0.1200 0.7626 0.1286 0.6322 0.1261 0.6859 0.1426 0.7129 0.1061 0.6299 0.1253 0.7642 0.6514 0.1566 0.6767 0.7733 0.6829 0.7484 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010813745 -686.522546325683 0.27378 0.21302 0.48680 0.20058 -0.01577 0.18481 -1.93252 -0.10527 -2.03779 2.10326 5.34606 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.75,.3106,2.3671;3.2588,1.0612,2.0448;1.8589,.681,2.5596;-1.6448,1.4474,-.1217;-1.3734,-.5868,.5892;-.0389,3.3137,-.0875;1.1122,.8753,-1.7643;.3311,.4422,-2.1558;1.8103,-.9448,.1791;2.2989,-1.7562,.0103;1.4699,.2067,-1.1477;2.2422,-.523,.9605;-.8711,-1.3349,.9688;.0563,-1.1775,.7054;-2.3236,.7657,-.2766;-2.1136,.427,-1.1621;-.0732,2.3784,.1354;.4105,1.9027,-.5839;-1.2216,-.4446,-2.6315;-1.5237,-.5252,-3.5413;-1.2555,-1.3519,-2.2553;-1.3821,-2.8517,-1.3297;-1.2245,-2.4381,-.457;-2.329,-3.0232,-1.3447;.1866,1.2111,2.6383;.1264,1.698,1.7931;-.2569,.3747,2.449; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.6806865821 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 3.372e-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 0.008 sec Total time needed 0.015 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.75,.3106,2.3671;3.2588,1.0612,2.0448;1.8589,.681,2.5596;-1.6448,1.4474,-.1217;-1.3734,-.5868,.5892;-.0389,3.3137,-.0875;1.1122,.8753,-1.7643;.3311,.4422,-2.1558;1.8103,-.9448,.1791;2.2989,-1.7562,.0103;1.4699,.2067,-1.1477;2.2422,-.523,.9605;-.8711,-1.3349,.9688;.0563,-1.1775,.7054;-2.3236,.7657,-.2766;-2.1136,.427,-1.1621;-.0732,2.3784,.1354;.4105,1.9027,-.5839;-1.2216,-.4446,-2.6315;-1.5237,-.5252,-3.5413;-1.2555,-1.3519,-2.2553;-1.3821,-2.8517,-1.3297;-1.2245,-2.4381,-.457;-2.329,-3.0232,-1.3447;.1866,1.2111,2.6383;.1264,1.698,1.7931;-.2569,.3747,2.449; 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 1972 GEPOL Volume 1050.8306 GEPOL Surface-area 834.2639 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59196513 607.68068658 -1294.27265171 -2157.25888038 862.98622867 -0.07122511 -1368.84822447 682.25625934 2.00635495 44.999942889810 44.999942889810 89.999885779620 -45.094632990345 -4.020705735824 -49.115338726169 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3113 -530.2769 -530.2536 -530.1595 -530.1183 -530.1055 -529.9313 -529.8401 -529.8239 -30.5578 -30.3763 -30.2841 -30.1196 -30.0031 -29.8509 -29.7611 -29.5640 -29.4632 -16.2384 -16.1675 -16.1013 -15.8854 -15.8363 -15.8001 -15.7338 -15.7146 -15.5617 -13.3994 -13.0754 -12.8628 -12.3653 -12.3138 -12.1833 -11.9259 -11.7817 -11.3667 -10.2024 -10.1941 -10.1755 -10.0766 -10.0452 -9.9283 -9.8356 -9.8197 -9.7735 2.6714 3.8932 4.3541 4.7832 4.9859 5.3030 6.2755 6.6522 7.1092 8.0747 8.2107 8.3845 8.9855 9.1132 9.1744 9.2956 9.6839 9.8194 22.4155 22.5693 22.7444 23.3561 23.4945 23.7501 24.0228 24.3957 24.8511 25.1613 25.2524 25.5740 25.8929 26.2369 26.6694 26.8332 27.0253 27.5285 27.8010 27.9804 28.3268 28.4837 29.0613 29.6065 29.7243 30.5205 30.7366 30.8647 31.1374 31.7584 31.9234 32.2890 32.6374 33.0066 33.3176 33.4367 33.8983 34.2470 35.5723 35.7515 36.9149 38.0711 38.2199 39.7423 40.5107 45.9358 47.6790 47.9479 48.1545 48.1860 48.2502 48.3762 48.3961 48.4732 48.5292 48.5669 48.6557 48.6867 48.7438 48.8236 48.8703 48.8725 48.9695 49.0251 49.2293 49.3130 49.3480 49.5020 49.7528 50.2100 50.6314 50.9224 52.5905 53.0996 53.5822 53.6680 53.9157 54.9037 55.0159 55.3954 56.2364 67.5550 67.9012 68.4228 68.8354 69.1610 69.2732 69.8469 70.6143 70.7543 73.3641 73.8939 74.0458 74.2017 74.4855 74.6175 74.7825 75.0109 75.5862 686.7319 688.6051 690.1458 692.6532 693.8649 694.3588 695.3505 695.7491 696.3818 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911367 0.460321 0.460483 0.450497 0.442913 0.469215 -0.944443 0.453196 -0.896769 0.469491 0.457907 0.468066 -0.936464 0.453764 -0.937564 0.446499 -0.901823 0.465557 -0.899066 0.467863 0.462943 -0.905912 0.453658 0.460858 -0.915565 0.461282 0.444460 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9114 0.5397 0.5395 0.5495 0.5571 0.5308 8.9444 0.5468 8.8968 0.5305 0.5421 0.5319 8.9365 0.5462 8.9376 0.5535 8.9018 0.5344 8.8991 0.5321 0.5371 8.9059 0.5463 0.5391 8.9156 0.5387 0.5555 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9114 0.4603 0.4605 0.4505 0.4429 0.4692 -0.9444 0.4532 -0.8968 0.4695 0.4579 0.4681 -0.9365 0.4538 -0.9376 0.4465 -0.9018 0.4656 -0.8991 0.4679 0.4629 -0.9059 0.4537 0.4609 -0.9156 0.4613 0.4445 1.6344 0.7727 0.8135 0.8201 0.8334 0.7653 1.6018 0.8174 1.6883 0.7644 0.8122 0.8067 1.6143 0.8174 1.5978 0.8206 1.6799 0.8108 1.6757 0.7664 0.8106 1.6354 0.8196 0.7722 1.6276 0.8106 0.8083 1.6344 0.7727 0.8135 0.8201 0.8334 0.7653 1.6018 0.8174 1.6883 0.7644 0.8122 0.8067 1.6143 0.8174 1.5978 0.8206 1.6799 0.8108 1.6757 0.7664 0.8106 1.6354 0.8196 0.7722 1.6276 0.8106 0.8083 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7737 0.6586 0.1718 0.1558 0.6959 0.1234 0.6820 0.1471 0.7627 0.6957 0.6840 0.1775 0.1202 0.7626 0.1287 0.6320 0.1262 0.6859 0.1440 0.7126 0.1066 0.6291 0.1259 0.7643 0.6504 0.1573 0.6754 0.7735 0.6823 0.7496 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010818425 -686.522591891110 0.26434 0.21416 0.47850 0.20196 -0.01142 0.19054 -1.92984 -0.10215 -2.03199 2.09625 5.32823 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7477,.3124,2.3625;3.2608,1.0583,2.037;1.8596,.6897,2.554;-1.6452,1.437,-.1162;-1.3814,-.5981,.5829;-.0443,3.3062,-.0914;1.1153,.876,-1.759;.3344,.4412,-2.1495;1.8025,-.9515,.1842;2.2903,-1.7635,.0136;1.4686,.2038,-1.1416;2.2365,-.5281,.9634;-.8794,-1.3481,.9578;.0476,-1.1851,.6977;-2.3261,.7561,-.2722;-2.1096,.4191,-1.1576;-.0781,2.3711,.1325;.4145,1.8952,-.5815;-1.2187,-.4383,-2.6252;-1.5306,-.5127,-3.5321;-1.2492,-1.3479,-2.2527;-1.3741,-2.8433,-1.3375;-1.222,-2.428,-.4638;-2.3186,-3.0238,-1.3518;.1971,1.2316,2.6399;.1323,1.7114,1.7903;-.2496,.3969,2.4578; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.1864963803 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 3.350e-02 Time for diagonalization 0.009 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7477,.3124,2.3625;3.2608,1.0583,2.037;1.8596,.6897,2.554;-1.6452,1.437,-.1162;-1.3814,-.5981,.5829;-.0443,3.3062,-.0914;1.1153,.876,-1.759;.3344,.4412,-2.1495;1.8025,-.9515,.1842;2.2903,-1.7635,.0136;1.4686,.2038,-1.1416;2.2365,-.5281,.9634;-.8794,-1.3481,.9578;.0476,-1.1851,.6977;-2.3261,.7561,-.2722;-2.1096,.4191,-1.1576;-.0781,2.3711,.1325;.4145,1.8952,-.5815;-1.2187,-.4383,-2.6252;-1.5306,-.5127,-3.5321;-1.2492,-1.3479,-2.2527;-1.3741,-2.8433,-1.3375;-1.222,-2.428,-.4638;-2.3186,-3.0238,-1.3518;.1971,1.2316,2.6399;.1323,1.7114,1.7903;-.2496,.3969,2.4578; 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 1972 GEPOL Volume 1049.9369 GEPOL Surface-area 833.4892 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59221329 608.18649638 -1294.77870967 -2158.24956160 863.47085193 -0.07135491 -1368.85736329 682.26515000 2.00634220 44.999932782385 44.999932782385 89.999865564770 -45.095800535077 -4.021235664086 -49.117036199163 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3119 -530.2780 -530.2505 -530.1456 -530.1121 -530.1104 -529.9243 -529.8559 -529.8259 -30.5640 -30.3812 -30.2877 -30.1269 -30.0045 -29.8468 -29.7608 -29.5652 -29.4563 -16.2405 -16.1699 -16.1049 -15.8872 -15.8305 -15.7935 -15.7243 -15.7075 -15.5438 -13.4125 -13.0874 -12.8743 -12.3716 -12.3224 -12.1964 -11.9284 -11.7831 -11.3702 -10.2011 -10.1940 -10.1744 -10.0762 -10.0339 -9.9292 -9.8347 -9.8201 -9.7713 2.6740 3.9022 4.3594 4.7883 4.9900 5.3010 6.2858 6.6571 7.1349 8.0839 8.2366 8.4112 9.0477 9.1336 9.1968 9.3208 9.7103 9.8320 22.3809 22.5344 22.7318 23.3302 23.4802 23.7294 23.9942 24.3857 24.8509 25.1501 25.2404 25.5556 25.8736 26.2267 26.6715 26.8001 27.0429 27.5372 27.8168 28.0074 28.3332 28.4979 29.0903 29.5697 29.7126 30.5420 30.7447 30.9208 31.1949 31.8095 31.9793 32.3398 32.6890 33.0228 33.3351 33.4515 33.9194 34.2844 35.6210 35.7847 36.8836 38.0420 38.2272 39.7055 40.5152 45.9681 47.6865 47.9505 48.1461 48.1875 48.2510 48.3652 48.3933 48.4741 48.5265 48.5549 48.6427 48.6863 48.7378 48.8224 48.8611 48.8729 48.9736 49.0303 49.2310 49.2983 49.3452 49.4941 49.7509 50.1973 50.6020 50.9022 52.6081 53.0817 53.5724 53.6493 53.8693 54.8827 55.0214 55.3648 56.2196 67.6380 68.0359 68.4664 68.8961 69.2061 69.3310 69.8681 70.6553 70.7940 73.5033 73.9554 74.0879 74.2886 74.5273 74.6588 74.8254 75.0672 75.5984 686.7685 688.6489 690.1471 692.7313 693.9592 694.3954 695.4066 695.8650 696.4405 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911722 0.460165 0.460704 0.450461 0.443142 0.469243 -0.944210 0.453403 -0.896853 0.469543 0.457810 0.468302 -0.937524 0.453987 -0.938240 0.446413 -0.901972 0.466014 -0.899427 0.467874 0.463405 -0.907150 0.454085 0.460514 -0.914645 0.461844 0.444833 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9117 0.5398 0.5393 0.5495 0.5569 0.5308 8.9442 0.5466 8.8969 0.5305 0.5422 0.5317 8.9375 0.5460 8.9382 0.5536 8.9020 0.5340 8.8994 0.5321 0.5366 8.9072 0.5459 0.5395 8.9146 0.5382 0.5552 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9117 0.4602 0.4607 0.4505 0.4431 0.4692 -0.9442 0.4534 -0.8969 0.4695 0.4578 0.4683 -0.9375 0.4540 -0.9382 0.4464 -0.9020 0.4660 -0.8994 0.4679 0.4634 -0.9072 0.4541 0.4605 -0.9146 0.4618 0.4448 1.6340 0.7728 0.8133 0.8200 0.8335 0.7652 1.6027 0.8172 1.6883 0.7644 0.8121 0.8066 1.6126 0.8171 1.5977 0.8209 1.6804 0.8104 1.6760 0.7664 0.8103 1.6345 0.8197 0.7725 1.6289 0.8101 0.8064 1.6340 0.7728 0.8133 0.8200 0.8335 0.7652 1.6027 0.8172 1.6883 0.7644 0.8121 0.8066 1.6126 0.8171 1.5977 0.8209 1.6804 0.8104 1.6760 0.7664 0.8103 1.6345 0.8197 0.7725 1.6289 0.8101 0.8064 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7738 0.6576 0.1722 0.1568 0.6955 0.1239 0.6809 0.1485 0.7627 0.6951 0.6837 0.1790 0.1207 0.7625 0.1290 0.6315 0.1264 0.6856 0.1483 0.7111 0.1084 0.6272 0.1274 0.7642 0.6479 0.1594 0.6714 0.7738 0.6806 0.7525 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010836938 -686.522646943417 0.26773 0.21929 0.48702 0.19957 -0.00128 0.19828 -1.92069 -0.09617 -2.01686 2.08428 5.29783 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7472,.3139,2.3563;3.2655,1.0539,2.0251;1.8627,.7004,2.5485;-1.6456,1.4265,-.1117;-1.3885,-.6068,.5815;-.0521,3.2992,-.0947;1.1217,.8746,-1.7507;.3407,.4415,-2.1443;1.7913,-.9599,.1902;2.2791,-1.7716,.0181;1.4685,.1986,-1.1331;2.2285,-.5333,.9661;-.892,-1.3679,.943;.0392,-1.1959,.7023;-2.3267,.7451,-.2682;-2.106,.4102,-1.1541;-.083,2.3641,.1298;.4104,1.8884,-.585;-1.212,-.4302,-2.6189;-1.5395,-.4932,-3.5216;-1.2485,-1.3429,-2.2518;-1.3641,-2.8349,-1.3502;-1.2148,-2.4228,-.4728;-2.3066,-3.0268,-1.3623;.2109,1.257,2.6407;.1394,1.7263,1.7847;-.2452,.4242,2.4741; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.6259693622 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 3.319e-02 Time for diagonalization 0.009 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7472,.3139,2.3563;3.2655,1.0539,2.0251;1.8627,.7004,2.5485;-1.6456,1.4265,-.1117;-1.3885,-.6068,.5815;-.0521,3.2992,-.0947;1.1217,.8746,-1.7507;.3407,.4415,-2.1443;1.7913,-.9599,.1902;2.2791,-1.7716,.0181;1.4685,.1986,-1.1331;2.2285,-.5333,.9661;-.892,-1.3679,.943;.0392,-1.1959,.7023;-2.3267,.7451,-.2682;-2.106,.4102,-1.1541;-.083,2.3641,.1298;.4104,1.8884,-.585;-1.212,-.4302,-2.6189;-1.5395,-.4932,-3.5216;-1.2485,-1.3429,-2.2518;-1.3641,-2.8349,-1.3502;-1.2148,-2.4228,-.4728;-2.3066,-3.0268,-1.3623;.2109,1.257,2.6407;.1394,1.7263,1.7847;-.2452,.4242,2.4741; 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 1964 GEPOL Volume 1049.0739 GEPOL Surface-area 833.1196 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59244965 608.62596936 -1295.21841901 -2159.13850076 863.92008175 -0.07135313 -1368.85799777 682.26554812 2.00634196 44.999920927761 44.999920927761 89.999841855522 -45.095962274907 -4.021756103437 -49.117718378343 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3124 -530.2799 -530.2486 -530.1314 -530.1245 -530.1090 -529.9196 -529.8607 -529.8207 -30.5669 -30.3793 -30.2900 -30.1286 -29.9972 -29.8359 -29.7543 -29.5617 -29.4419 -16.2412 -16.1696 -16.1048 -15.8915 -15.8199 -15.7870 -15.7140 -15.6967 -15.5283 -13.4233 -13.0991 -12.8881 -12.3734 -12.3282 -12.1969 -11.9249 -11.7802 -11.3659 -10.1964 -10.1899 -10.1723 -10.0760 -10.0256 -9.9288 -9.8318 -9.8170 -9.7606 2.6758 3.9091 4.3637 4.7840 4.9929 5.2850 6.2940 6.6673 7.1616 8.0779 8.2576 8.4386 9.1044 9.1594 9.2256 9.3412 9.7428 9.8517 22.3466 22.4913 22.7124 23.2988 23.4699 23.7051 23.9738 24.3801 24.8525 25.1297 25.2143 25.5278 25.8387 26.2181 26.6540 26.7503 27.0475 27.5438 27.8259 28.0250 28.3453 28.5174 29.1152 29.4849 29.7673 30.5847 30.7662 30.9575 31.2357 31.8554 32.0195 32.3921 32.7277 33.0354 33.3398 33.4744 33.9315 34.3310 35.6689 35.8153 36.8295 37.9508 38.2493 39.6558 40.4782 46.0140 47.7042 47.9543 48.1392 48.1985 48.2589 48.3579 48.3874 48.4789 48.5294 48.5495 48.6364 48.6912 48.7301 48.8108 48.8463 48.8828 48.9811 49.0297 49.2264 49.2714 49.3479 49.4782 49.7425 50.2159 50.5724 50.8845 52.6339 53.0511 53.5653 53.6208 53.8127 54.8421 55.0167 55.3074 56.1787 67.7099 68.1487 68.5044 68.9485 69.2469 69.3826 69.9052 70.6664 70.8521 73.6291 73.9937 74.1290 74.4103 74.5715 74.6922 74.8701 75.1564 75.5918 686.8084 688.6935 690.1187 692.8031 694.0573 694.4409 695.4416 695.9947 696.5169 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.912111 0.460053 0.460978 0.450489 0.443404 0.469310 -0.944052 0.453722 -0.896905 0.469608 0.457762 0.468549 -0.939060 0.454235 -0.938738 0.446276 -0.902297 0.466442 -0.899988 0.467804 0.463888 -0.908833 0.454872 0.460115 -0.913889 0.462659 0.445709 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9121 0.5399 0.5390 0.5495 0.5566 0.5307 8.9441 0.5463 8.8969 0.5304 0.5422 0.5315 8.9391 0.5458 8.9387 0.5537 8.9023 0.5336 8.9000 0.5322 0.5361 8.9088 0.5451 0.5399 8.9139 0.5373 0.5543 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9121 0.4601 0.4610 0.4505 0.4434 0.4693 -0.9441 0.4537 -0.8969 0.4696 0.4578 0.4685 -0.9391 0.4542 -0.9387 0.4463 -0.9023 0.4664 -0.9000 0.4678 0.4639 -0.9088 0.4549 0.4601 -0.9139 0.4627 0.4457 1.6337 0.7729 0.8131 0.8199 0.8334 0.7652 1.6035 0.8168 1.6886 0.7644 0.8122 0.8063 1.6101 0.8169 1.5978 0.8214 1.6807 0.8100 1.6760 0.7665 0.8100 1.6332 0.8194 0.7728 1.6301 0.8095 0.8035 1.6337 0.7729 0.8131 0.8199 0.8334 0.7652 1.6035 0.8168 1.6886 0.7644 0.8122 0.8063 1.6101 0.8169 1.5978 0.8214 1.6807 0.8100 1.6760 0.7665 0.8100 1.6332 0.8194 0.7728 1.6301 0.8095 0.8035 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7739 0.6565 0.1727 0.1576 0.6952 0.1242 0.6797 0.1499 0.7626 0.6943 0.6832 0.1809 0.1212 0.7624 0.1297 0.6307 0.1266 0.6853 0.1530 0.7096 0.1104 0.6249 0.1292 0.7642 0.6450 0.1619 0.6665 0.7741 0.6783 0.7557 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010847871 -686.522702412499 0.25030 0.22605 0.47634 0.20990 0.01152 0.22143 -1.89344 -0.08680 -1.98024 2.04872 5.20744 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7489,.3154,2.3486;3.2736,1.047,2.0081;1.8688,.7136,2.542;-1.6475,1.4167,-.107;-1.4009,-.6247,.5844;-.0622,3.2929,-.101;1.1278,.8718,-1.7396;.3481,.4422,-2.1407;1.7769,-.9691,.1982;2.2646,-1.7802,.0245;1.4687,.1925,-1.1225;2.2185,-.5398,.9707;-.9056,-1.3947,.932;.0285,-1.212,.7086;-2.3245,.7312,-.2623;-2.1034,.3998,-1.15;-.0903,2.3585,.1263;.4098,1.8814,-.5846;-1.2066,-.4191,-2.6132;-1.5496,-.4701,-3.511;-1.2441,-1.3361,-2.2535;-1.3521,-2.8258,-1.3668;-1.2086,-2.4172,-.484;-2.2921,-3.0323,-1.3807;.2289,1.2903,2.64;.148,1.7448,1.7756;-.2431,.4607,2.4988; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.9489563920 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 3.293e-02 Time for diagonalization 0.010 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7489,.3154,2.3486;3.2736,1.047,2.0081;1.8688,.7136,2.542;-1.6475,1.4167,-.107;-1.4009,-.6247,.5844;-.0622,3.2929,-.101;1.1278,.8718,-1.7396;.3481,.4422,-2.1407;1.7769,-.9691,.1982;2.2646,-1.7802,.0245;1.4687,.1925,-1.1225;2.2185,-.5398,.9707;-.9056,-1.3947,.932;.0285,-1.212,.7086;-2.3245,.7312,-.2623;-2.1034,.3998,-1.15;-.0903,2.3585,.1263;.4098,1.8814,-.5846;-1.2066,-.4191,-2.6132;-1.5496,-.4701,-3.511;-1.2441,-1.3361,-2.2535;-1.3521,-2.8258,-1.3668;-1.2086,-2.4172,-.484;-2.2921,-3.0323,-1.3807;.2289,1.2903,2.64;.148,1.7448,1.7756;-.2431,.4607,2.4988; 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 1960 GEPOL Volume 1047.7785 GEPOL Surface-area 833.4033 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59264756 608.94895639 -1295.54160395 -2159.81822538 864.27662143 -0.07121824 -1368.85290659 682.26025904 2.00635005 44.999900636676 44.999900636676 89.999801273352 -45.095649666026 -4.022254941381 -49.117904607407 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3119 -530.2822 -530.2450 -530.1333 -530.1182 -530.1093 -529.9117 -529.8598 -529.8068 -30.5671 -30.3731 -30.2916 -30.1230 -29.9860 -29.8199 -29.7403 -29.5560 -29.4232 -16.2428 -16.1687 -16.1062 -15.8935 -15.8065 -15.7822 -15.7089 -15.6879 -15.5200 -13.4283 -13.1079 -12.8984 -12.3736 -12.3263 -12.1889 -11.9163 -11.7749 -11.3537 -10.1926 -10.1841 -10.1685 -10.0754 -10.0103 -9.9252 -9.8269 -9.8111 -9.7457 2.6791 3.9148 4.3687 4.7752 4.9951 5.2672 6.3006 6.6748 7.1840 8.0640 8.2772 8.4717 9.1483 9.1886 9.2635 9.3613 9.7697 9.8755 22.3157 22.4474 22.7030 23.2671 23.4586 23.6798 23.9603 24.3685 24.8538 25.0927 25.1879 25.5045 25.7994 26.2140 26.6106 26.6998 27.0489 27.5453 27.8273 28.0356 28.3564 28.5310 29.1309 29.3943 29.8358 30.6370 30.7990 30.9901 31.2686 31.8944 32.0425 32.4402 32.7509 33.0461 33.3385 33.4944 33.9373 34.3860 35.6997 35.8486 36.7128 37.8164 38.2608 39.5818 40.4119 46.0676 47.7156 47.9616 48.1346 48.2213 48.2684 48.3545 48.3815 48.4814 48.5340 48.5492 48.6311 48.6958 48.7217 48.7952 48.8356 48.8923 48.9872 49.0301 49.2121 49.2676 49.3537 49.4547 49.7272 50.2257 50.5509 50.8838 52.6609 53.0169 53.5428 53.5873 53.7614 54.7922 55.0048 55.2457 56.1218 67.7886 68.2405 68.5324 68.9895 69.2941 69.4268 69.9366 70.6573 70.8927 73.7523 74.0694 74.1755 74.4936 74.6278 74.7334 74.8967 75.2286 75.6239 686.8505 688.7305 690.0635 692.8895 694.1398 694.4930 695.4715 696.1054 696.5938 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.912450 0.459977 0.461266 0.450563 0.443759 0.469436 -0.944046 0.454046 -0.897018 0.469612 0.457902 0.468779 -0.940666 0.454455 -0.939412 0.446194 -0.902486 0.466921 -0.900449 0.467686 0.464352 -0.910622 0.455486 0.459713 -0.913605 0.463560 0.447047 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9125 0.5400 0.5387 0.5494 0.5562 0.5306 8.9440 0.5460 8.8970 0.5304 0.5421 0.5312 8.9407 0.5455 8.9394 0.5538 8.9025 0.5331 8.9004 0.5323 0.5356 8.9106 0.5445 0.5403 8.9136 0.5364 0.5530 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9125 0.4600 0.4613 0.4506 0.4438 0.4694 -0.9440 0.4540 -0.8970 0.4696 0.4579 0.4688 -0.9407 0.4545 -0.9394 0.4462 -0.9025 0.4669 -0.9004 0.4677 0.4644 -0.9106 0.4555 0.4597 -0.9136 0.4636 0.4470 1.6335 0.7729 0.8128 0.8199 0.8330 0.7650 1.6041 0.8165 1.6888 0.7644 0.8121 0.8061 1.6074 0.8166 1.5976 0.8219 1.6813 0.8095 1.6763 0.7667 0.8097 1.6315 0.8193 0.7732 1.6307 0.8088 0.7999 1.6335 0.7729 0.8128 0.8199 0.8330 0.7650 1.6041 0.8165 1.6888 0.7644 0.8121 0.8061 1.6074 0.8166 1.5976 0.8219 1.6813 0.8095 1.6763 0.7667 0.8097 1.6315 0.8193 0.7732 1.6307 0.8088 0.7999 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7739 0.6554 0.1733 0.1583 0.6951 0.1244 0.6788 0.1508 0.7624 0.6935 0.6825 0.1827 0.1218 0.7623 0.1304 0.6299 0.1268 0.6851 0.1582 0.7080 0.1125 0.6226 0.1315 0.7643 0.6421 0.1644 0.6613 0.7744 0.6752 0.7592 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010849325 -686.522761333407 0.22476 0.23346 0.45823 0.21845 0.02673 0.24519 -1.87196 -0.07825 -1.95021 2.01827 5.13003 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.751,.3156,2.346;3.2789,1.0423,1.9998;1.8728,.7194,2.5382;-1.6479,1.4124,-.1022;-1.4042,-.6326,.5889;-.0657,3.2939,-.1043;1.1297,.8692,-1.7351;.3499,.4442,-2.1408;1.7706,-.9725,.2028;2.2594,-1.7825,.0286;1.4679,.19,-1.1174;2.2146,-.5416,.9733;-.9105,-1.4048,.9346;.0248,-1.2226,.717;-2.3237,.727,-.2595;-2.1028,.3952,-1.1471;-.0919,2.3601,.1254;.4075,1.8815,-.5853;-1.2066,-.4143,-2.6146;-1.5513,-.463,-3.5111;-1.2425,-1.3325,-2.2572;-1.3474,-2.824,-1.3739;-1.2079,-2.4183,-.4882;-2.2866,-3.0341,-1.3932;.2349,1.302,2.6377;.1517,1.7528,1.7717;-.244,.4751,2.5064; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.8201699904 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 3.290e-02 Time for diagonalization 0.009 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.751,.3156,2.346;3.2789,1.0423,1.9998;1.8728,.7194,2.5382;-1.6479,1.4124,-.1022;-1.4042,-.6326,.5889;-.0657,3.2939,-.1043;1.1297,.8692,-1.7351;.3499,.4442,-2.1408;1.7706,-.9725,.2028;2.2594,-1.7825,.0286;1.4679,.19,-1.1174;2.2146,-.5416,.9733;-.9105,-1.4048,.9346;.0248,-1.2226,.717;-2.3237,.727,-.2595;-2.1028,.3952,-1.1471;-.0919,2.3601,.1254;.4075,1.8815,-.5853;-1.2066,-.4143,-2.6146;-1.5513,-.463,-3.5111;-1.2425,-1.3325,-2.2572;-1.3474,-2.824,-1.3739;-1.2079,-2.4183,-.4882;-2.2866,-3.0341,-1.3932;.2349,1.302,2.6377;.1517,1.7528,1.7717;-.244,.4751,2.5064; 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 1961 GEPOL Volume 1047.5283 GEPOL Surface-area 833.9490 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59259976 608.82016999 -1295.41276975 -2159.56389026 864.15112051 -0.07121665 -1368.84748469 682.25488493 2.00635791 44.999893007083 44.999893007083 89.999786014165 -45.095543633516 -4.022255394534 -49.117799028050 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3113 -530.2838 -530.2393 -530.1191 -530.1072 -530.1067 -529.8933 -529.8575 -529.8059 -30.5658 -30.3698 -30.2920 -30.1188 -29.9821 -29.8165 -29.7359 -29.5546 -29.4206 -16.2438 -16.1689 -16.1074 -15.8977 -15.8056 -15.7877 -15.7162 -15.6892 -15.5278 -13.4232 -13.1077 -12.8939 -12.3691 -12.3196 -12.1807 -11.9109 -11.7684 -11.3475 -10.1905 -10.1818 -10.1675 -10.0734 -10.0043 -9.9227 -9.8260 -9.8082 -9.7433 2.6800 3.9160 4.3682 4.7735 4.9969 5.2634 6.3004 6.6755 7.1848 8.0632 8.2764 8.4817 9.1509 9.1941 9.2689 9.3659 9.7751 9.8838 22.3147 22.4479 22.7147 23.2686 23.4693 23.6769 23.9710 24.3744 24.8550 25.0845 25.1902 25.5054 25.7940 26.2204 26.5929 26.6978 27.0436 27.5405 27.8187 28.0256 28.3575 28.5267 29.1219 29.3623 29.8459 30.6474 30.8125 30.9890 31.2663 31.8952 32.0401 32.4403 32.7513 33.0385 33.3362 33.4948 33.9329 34.3927 35.7023 35.8443 36.6729 37.7838 38.2708 39.5688 40.4016 46.0803 47.7189 47.9659 48.1363 48.2311 48.2744 48.3539 48.3804 48.4823 48.5356 48.5541 48.6339 48.6978 48.7191 48.7908 48.8348 48.8964 48.9855 49.0260 49.2063 49.2698 49.3571 49.4554 49.7279 50.2334 50.5502 50.8904 52.6728 53.0158 53.5396 53.5800 53.7542 54.7907 55.0057 55.2251 56.1087 67.8239 68.2439 68.5394 68.9916 69.3035 69.4413 69.9454 70.6455 70.8904 73.7405 74.0988 74.1879 74.4931 74.6536 74.7426 74.9172 75.2660 75.6319 686.8640 688.7377 690.0441 692.9099 694.1412 694.5060 695.4781 696.1106 696.5924 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.912318 0.459962 0.461317 0.450596 0.443663 0.469512 -0.944216 0.454158 -0.897095 0.469547 0.457987 0.468774 -0.940692 0.454340 -0.939682 0.446236 -0.902540 0.466998 -0.900424 0.467587 0.464343 -0.910576 0.455336 0.459587 -0.913513 0.463786 0.447328 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9123 0.5400 0.5387 0.5494 0.5563 0.5305 8.9442 0.5458 8.8971 0.5305 0.5420 0.5312 8.9407 0.5457 8.9397 0.5538 8.9025 0.5330 8.9004 0.5324 0.5357 8.9106 0.5447 0.5404 8.9135 0.5362 0.5527 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9123 0.4600 0.4613 0.4506 0.4437 0.4695 -0.9442 0.4542 -0.8971 0.4695 0.4580 0.4688 -0.9407 0.4543 -0.9397 0.4462 -0.9025 0.4670 -0.9004 0.4676 0.4643 -0.9106 0.4553 0.4596 -0.9135 0.4638 0.4473 1.6337 0.7729 0.8127 0.8199 0.8330 0.7650 1.6037 0.8164 1.6889 0.7644 0.8122 0.8061 1.6068 0.8168 1.5971 0.8220 1.6813 0.8095 1.6764 0.7667 0.8097 1.6315 0.8195 0.7733 1.6307 0.8087 0.7990 1.6337 0.7729 0.8127 0.8199 0.8330 0.7650 1.6037 0.8164 1.6889 0.7644 0.8122 0.8061 1.6068 0.8168 1.5971 0.8220 1.6813 0.8095 1.6764 0.7667 0.8097 1.6315 0.8195 0.7733 1.6307 0.8087 0.7990 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7739 0.6553 0.1737 0.1583 0.6953 0.1241 0.6792 0.1504 0.7623 0.6934 0.6822 0.1828 0.1217 0.7624 0.1307 0.6295 0.1269 0.6854 0.1588 0.7077 0.1128 0.6224 0.1322 0.7643 0.6419 0.1646 0.6609 0.7744 0.6744 0.7601 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010839972 -686.522797207122 0.21823 0.23530 0.45354 0.21892 0.03018 0.24910 -1.87240 -0.07713 -1.94953 2.01703 5.12689 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7535,.3158,2.3461;3.2793,1.0433,1.9994;1.8746,.7168,2.5386;-1.6484,1.4143,-.1006;-1.4031,-.6351,.5977;-.0633,3.3004,-.1062;1.1278,.8674,-1.7359;.3481,.445,-2.1429;1.7715,-.9715,.2041;2.2606,-1.7815,.0311;1.4675,.1912,-1.1169;2.215,-.5418,.9755;-.9077,-1.404,.9464;.0262,-1.225,.7243;-2.3225,.7283,-.2587;-2.1052,.3959,-1.1463;-.0908,2.3671,.1253;.4092,1.8866,-.5829;-1.2097,-.4146,-2.6211;-1.5497,-.467,-3.5186;-1.2432,-1.3318,-2.2626;-1.3494,-2.8275,-1.3747;-1.2084,-2.4244,-.4891;-2.2893,-3.0329,-1.3973;.2317,1.2978,2.6344;.1507,1.7535,1.7718;-.2446,.4713,2.4996; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.3808334882 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 3.308e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7535,.3158,2.3461;3.2793,1.0433,1.9994;1.8746,.7168,2.5386;-1.6484,1.4143,-.1006;-1.4031,-.6351,.5977;-.0633,3.3004,-.1062;1.1278,.8674,-1.7359;.3481,.445,-2.1429;1.7715,-.9715,.2041;2.2606,-1.7815,.0311;1.4675,.1912,-1.1169;2.215,-.5418,.9755;-.9077,-1.404,.9464;.0262,-1.225,.7243;-2.3225,.7283,-.2587;-2.1052,.3959,-1.1463;-.0908,2.3671,.1253;.4092,1.8866,-.5829;-1.2097,-.4146,-2.6211;-1.5497,-.467,-3.5186;-1.2432,-1.3318,-2.2626;-1.3494,-2.8275,-1.3747;-1.2084,-2.4244,-.4891;-2.2893,-3.0329,-1.3973;.2317,1.2978,2.6344;.1507,1.7535,1.7718;-.2446,.4713,2.4996; 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 1963 GEPOL Volume 1048.3770 GEPOL Surface-area 834.6345 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59235661 608.38083349 -1294.97319009 -2158.68940963 863.71621953 -0.07119119 -1368.85926598 682.26690938 2.00633982 44.999894265914 44.999894265914 89.999788531828 -45.096871250267 -4.021945413351 -49.118816663618 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3086 -530.2849 -530.2423 -530.1247 -530.1176 -530.1149 -529.8974 -529.8523 -529.8076 -30.5668 -30.3741 -30.2940 -30.1228 -29.9878 -29.8235 -29.7474 -29.5580 -29.4328 -16.2460 -16.1715 -16.1107 -15.9094 -15.8186 -15.8041 -15.7299 -15.7042 -15.5432 -13.4138 -13.1048 -12.8853 -12.3688 -12.3147 -12.1746 -11.9126 -11.7681 -11.3464 -10.1907 -10.1836 -10.1716 -10.0780 -10.0126 -9.9270 -9.8283 -9.8122 -9.7488 2.6767 3.9109 4.3648 4.7739 4.9970 5.2649 6.2940 6.6697 7.1684 8.0713 8.2557 8.4678 9.1256 9.1795 9.2505 9.3540 9.7585 9.8792 22.3361 22.4743 22.7382 23.2920 23.4850 23.6846 23.9886 24.3856 24.8548 25.0948 25.2042 25.5151 25.8171 26.2225 26.6042 26.7131 27.0298 27.5311 27.8060 28.0040 28.3492 28.5102 29.1010 29.3579 29.8070 30.6186 30.8135 30.9601 31.2330 31.8718 32.0107 32.4039 32.7293 33.0104 33.3308 33.4841 33.9169 34.3645 35.6790 35.8232 36.7063 37.8093 38.2589 39.5989 40.4047 46.0575 47.7067 47.9680 48.1354 48.2221 48.2710 48.3553 48.3820 48.4811 48.5348 48.5610 48.6343 48.6954 48.7124 48.7861 48.8357 48.8918 48.9774 49.0206 49.2041 49.2643 49.3508 49.4564 49.7347 50.2465 50.5682 50.9005 52.6753 53.0348 53.5494 53.5847 53.7732 54.8154 55.0126 55.2353 56.1207 67.8164 68.1686 68.5084 68.9549 69.2831 69.4197 69.9251 70.6311 70.8648 73.6473 74.0984 74.1883 74.4356 74.6258 74.7382 74.9079 75.2330 75.6522 686.8463 688.7160 690.0321 692.8592 694.0731 694.4781 695.4576 696.0302 696.5219 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.912056 0.460177 0.461310 0.450591 0.443571 0.469555 -0.944456 0.454082 -0.897181 0.469417 0.458055 0.468728 -0.940605 0.454257 -0.939456 0.446252 -0.902423 0.466804 -0.900256 0.467646 0.464140 -0.909831 0.454873 0.459973 -0.913941 0.463674 0.447101 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9121 0.5398 0.5387 0.5494 0.5564 0.5304 8.9445 0.5459 8.8972 0.5306 0.5419 0.5313 8.9406 0.5457 8.9395 0.5537 8.9024 0.5332 8.9003 0.5324 0.5359 8.9098 0.5451 0.5400 8.9139 0.5363 0.5529 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9121 0.4602 0.4613 0.4506 0.4436 0.4696 -0.9445 0.4541 -0.8972 0.4694 0.4581 0.4687 -0.9406 0.4543 -0.9395 0.4463 -0.9024 0.4668 -0.9003 0.4676 0.4641 -0.9098 0.4549 0.4600 -0.9139 0.4637 0.4471 1.6341 0.7728 0.8127 0.8199 0.8330 0.7650 1.6030 0.8166 1.6888 0.7645 0.8123 0.8061 1.6064 0.8170 1.5967 0.8219 1.6812 0.8096 1.6762 0.7667 0.8098 1.6320 0.8199 0.7730 1.6299 0.8089 0.7997 1.6341 0.7728 0.8127 0.8199 0.8330 0.7650 1.6030 0.8166 1.6888 0.7645 0.8123 0.8061 1.6064 0.8170 1.5967 0.8219 1.6812 0.8096 1.6762 0.7667 0.8098 1.6320 0.8199 0.7730 1.6299 0.8089 0.7997 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7737 0.6560 0.1737 0.1576 0.6958 0.1234 0.6805 0.1490 0.7622 0.6939 0.6823 0.1817 0.1213 0.7625 0.1306 0.6296 0.1268 0.6856 0.1563 0.7085 0.1118 0.6236 0.1319 0.7643 0.6434 0.1632 0.6636 0.7741 0.6749 0.7595 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010822995 -686.522808118256 0.22239 0.23326 0.45565 0.21745 0.02712 0.24457 -1.87891 -0.08245 -1.96136 2.02839 5.15574 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7535,.3158,2.3461;3.2793,1.0433,1.9994;1.8746,.7168,2.5386;-1.6484,1.4143,-.1006;-1.4031,-.6351,.5977;-.0633,3.3004,-.1062;1.1278,.8674,-1.7359;.3481,.445,-2.1429;1.7715,-.9715,.2041;2.2606,-1.7815,.0311;1.4675,.1912,-1.1169;2.215,-.5418,.9755;-.9077,-1.404,.9464;.0262,-1.225,.7243;-2.3225,.7283,-.2587;-2.1052,.3959,-1.1463;-.0908,2.3671,.1253;.4092,1.8866,-.5829;-1.2097,-.4146,-2.6211;-1.5497,-.467,-3.5186;-1.2432,-1.3318,-2.2626;-1.3494,-2.8275,-1.3747;-1.2084,-2.4244,-.4891;-2.2893,-3.0329,-1.3973;.2317,1.2978,2.6344;.1507,1.7535,1.7718;-.2446,.4713,2.4996; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 608.3808334882 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 3.308e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7535,.3158,2.3461;3.2793,1.0433,1.9994;1.8746,.7168,2.5386;-1.6484,1.4143,-.1006;-1.4031,-.6351,.5977;-.0633,3.3004,-.1062;1.1278,.8674,-1.7359;.3481,.445,-2.1429;1.7715,-.9715,.2041;2.2606,-1.7815,.0311;1.4675,.1912,-1.1169;2.215,-.5418,.9755;-.9077,-1.404,.9464;.0262,-1.225,.7243;-2.3225,.7283,-.2587;-2.1052,.3959,-1.1463;-.0908,2.3671,.1253;.4092,1.8866,-.5829;-1.2097,-.4146,-2.6211;-1.5497,-.467,-3.5186;-1.2432,-1.3318,-2.2626;-1.3494,-2.8275,-1.3747;-1.2084,-2.4244,-.4891;-2.2893,-3.0329,-1.3973;.2317,1.2978,2.6344;.1507,1.7535,1.7718;-.2446,.4713,2.4996; 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 1963 GEPOL Volume 1048.3770 GEPOL Surface-area 834.6345 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59229645 608.38083349 -1294.97312994 -2158.68579453 863.71266459 -0.07119006 -1368.85490362 682.26260717 2.00634607 44.999894264225 44.999894264225 89.999788528451 -45.096755105189 -4.021941093209 -49.118696198398 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3091 -530.2830 -530.2390 -530.1180 -530.1109 -530.1073 -529.8915 -529.8476 -529.8033 -30.5651 -30.3721 -30.2927 -30.1202 -29.9857 -29.8214 -29.7447 -29.5560 -29.4306 -16.2451 -16.1706 -16.1095 -15.9067 -15.8166 -15.8019 -15.7282 -15.7020 -15.5417 -13.4126 -13.1031 -12.8836 -12.3673 -12.3127 -12.1727 -11.9109 -11.7663 -11.3447 -10.1901 -10.1827 -10.1703 -10.0762 -10.0108 -9.9243 -9.8262 -9.8102 -9.7469 2.6777 3.9119 4.3654 4.7749 4.9976 5.2657 6.2950 6.6706 7.1697 8.0726 8.2570 8.4692 9.1272 9.1809 9.2521 9.3555 9.7598 9.8805 22.3371 22.4752 22.7393 23.2930 23.4861 23.6856 23.9897 24.3867 24.8558 25.0961 25.2059 25.5167 25.8184 26.2238 26.6060 26.7144 27.0310 27.5323 27.8073 28.0053 28.3503 28.5115 29.1023 29.3601 29.8085 30.6198 30.8140 30.9616 31.2344 31.8731 32.0126 32.4054 32.7308 33.0119 33.3320 33.4850 33.9181 34.3658 35.6804 35.8249 36.7080 37.8111 38.2604 39.6005 40.4061 46.0591 47.7083 47.9704 48.1370 48.2238 48.2725 48.3565 48.3831 48.4821 48.5357 48.5621 48.6358 48.6968 48.7149 48.7881 48.8374 48.8934 48.9788 49.0223 49.2057 49.2664 49.3526 49.4580 49.7362 50.2481 50.5697 50.9022 52.6767 53.0360 53.5507 53.5859 53.7751 54.8165 55.0138 55.2363 56.1220 67.8193 68.1703 68.5096 68.9563 69.2840 69.4211 69.9259 70.6324 70.8661 73.6491 74.1003 74.1894 74.4372 74.6275 74.7396 74.9095 75.2349 75.6538 686.8505 688.7186 690.0369 692.8634 694.0775 694.4825 695.4607 696.0347 696.5255 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.912005 0.460169 0.461265 0.450570 0.443520 0.469545 -0.944406 0.454056 -0.897205 0.469412 0.458039 0.468726 -0.940524 0.454234 -0.939389 0.446219 -0.902407 0.466774 -0.900210 0.467636 0.464104 -0.909718 0.454793 0.459960 -0.913839 0.463627 0.447052 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9120 0.5398 0.5387 0.5494 0.5565 0.5305 8.9444 0.5459 8.8972 0.5306 0.5420 0.5313 8.9405 0.5458 8.9394 0.5538 8.9024 0.5332 8.9002 0.5324 0.5359 8.9097 0.5452 0.5400 8.9138 0.5364 0.5529 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9120 0.4602 0.4613 0.4506 0.4435 0.4695 -0.9444 0.4541 -0.8972 0.4694 0.4580 0.4687 -0.9405 0.4542 -0.9394 0.4462 -0.9024 0.4668 -0.9002 0.4676 0.4641 -0.9097 0.4548 0.4600 -0.9138 0.4636 0.4471 1.6342 0.7728 0.8127 0.8199 0.8330 0.7650 1.6030 0.8166 1.6887 0.7645 0.8123 0.8061 1.6065 0.8170 1.5968 0.8220 1.6812 0.8097 1.6762 0.7667 0.8098 1.6322 0.8199 0.7730 1.6300 0.8090 0.7998 1.6342 0.7728 0.8127 0.8199 0.8330 0.7650 1.6030 0.8166 1.6887 0.7645 0.8123 0.8061 1.6065 0.8170 1.5968 0.8220 1.6812 0.8097 1.6762 0.7667 0.8098 1.6322 0.8199 0.7730 1.6300 0.8090 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 0.6560 0.1737 0.1576 0.6959 0.1234 0.6806 0.1490 0.7622 0.6939 0.6823 0.1817 0.1213 0.7625 0.1306 0.6295 0.1268 0.6857 0.1562 0.7086 0.1118 0.6237 0.1319 0.7643 0.6435 0.1632 0.6638 0.7741 0.6750 0.7595 0 1 0 2 0 11 2 24 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 17 7 18 8 9 8 10 8 11 8 13 12 13 12 22 14 15 15 18 16 17 16 25 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010822995 -686.522747963070 0.22239 0.23321 0.45560 0.21745 0.02694 0.24440 -1.87891 -0.08248 -1.96139 2.02839 5.15576