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:2.0709,.9605,-.468;2.9722,1.2423,-.6549;2.1016,.5419,.4205;-.8009,2.2805,-.3709;.9423,-1.8982,-.8613;-1.3002,-1.2364,.4501;1.772,-.308,1.9249;2.3919,-.19,2.6515;-2.0891,1.2098,-1.1595;-1.7464,.6202,-1.881;.9438,.177,2.1812;-2.9387,1.5401,-1.4668;1.0649,-1.3651,-1.6705;1.4644,-.5368,-1.3457;-.0822,2.6939,.1404;.7134,2.2053,-.136;-2.0376,-.7131,.782;-2.1586,-.0232,.0937;-1.1242,-.5072,-2.9372;-1.7696,-1.2204,-2.9342;-.3426,-.8714,-2.4516;1.0139,-2.7242,.8138;1.2955,-1.9217,1.2957;.1394,-2.9249,1.1598;-.4961,1.0135,2.3481;-.361,1.6984,1.6606;-1.0968,.3765,1.9102; 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 609.0812452770 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 3.153e-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:2.0709,.9605,-.468;2.9722,1.2423,-.6549;2.1016,.5419,.4205;-.8009,2.2805,-.3709;.9423,-1.8982,-.8613;-1.3002,-1.2364,.4501;1.772,-.308,1.9249;2.3919,-.19,2.6515;-2.0891,1.2098,-1.1595;-1.7464,.6202,-1.881;.9438,.177,2.1812;-2.9387,1.5401,-1.4668;1.0649,-1.3651,-1.6705;1.4644,-.5368,-1.3457;-.0822,2.6939,.1404;.7134,2.2053,-.136;-2.0376,-.7131,.782;-2.1586,-.0232,.0937;-1.1242,-.5072,-2.9372;-1.7696,-1.2204,-2.9342;-.3426,-.8714,-2.4516;1.0139,-2.7242,.8138;1.2955,-1.9217,1.2957;.1394,-2.9249,1.1598;-.4961,1.0135,2.3481;-.361,1.6984,1.6606;-1.0968,.3765,1.9102; 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 1046.2203 GEPOL Surface-area 836.0618 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59241919 609.08124528 -1295.67366447 -2159.74911786 864.07545339 -0.08001268 -1368.86200017 682.26958098 2.00633597 45.000034739714 45.000034739714 90.000069479429 -45.098804925654 -4.022302174175 -49.121107099828 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 -530.3625 -530.3484 -530.2654 -530.0731 -530.0506 -530.0112 -529.8794 -529.8570 -529.7782 -30.5930 -30.4152 -30.2091 -30.1227 -29.9241 -29.8483 -29.7754 -29.5204 -29.3953 -16.4063 -16.1539 -16.0231 -15.9640 -15.8834 -15.7432 -15.6387 -15.5807 -15.5546 -13.2636 -13.1434 -12.7374 -12.4902 -12.4087 -12.1650 -11.9787 -11.7630 -11.4110 -10.2547 -10.1801 -10.1353 -9.9931 -9.9471 -9.8932 -9.8303 -9.8090 -9.7005 2.5178 3.9489 4.0251 4.7792 5.0478 5.6722 6.4715 6.5473 7.3354 8.1393 8.3565 8.5529 8.9188 9.1133 9.3813 9.5463 9.8653 10.1272 21.9339 22.3270 22.8798 23.1896 23.6112 23.7268 24.3122 24.4152 24.6894 25.0516 25.2864 25.6545 26.1050 26.2613 26.5034 26.7514 27.1482 27.4697 27.7661 27.9630 28.4799 28.5417 28.8964 29.6143 30.3541 30.4534 30.8177 31.0146 31.0888 31.3718 31.8120 32.2853 32.4316 33.1092 33.3182 33.5223 33.8922 33.9557 34.8346 35.6554 37.4023 38.4700 38.7105 39.0364 39.4372 46.4463 47.1894 48.0307 48.1325 48.1883 48.2201 48.3259 48.3808 48.4366 48.4848 48.5696 48.6544 48.6916 48.7322 48.8100 48.8763 48.9218 48.9797 49.0210 49.0635 49.2106 49.3863 49.4924 49.6253 50.1007 51.0492 51.6266 52.0511 53.1236 53.4181 53.4903 53.8225 54.4656 54.6841 55.6337 56.4974 67.9834 68.1149 68.8743 69.0514 69.4119 69.7792 69.9881 70.4159 70.5571 73.4880 74.0366 74.3211 74.5729 74.7143 74.9631 75.2150 75.2903 76.1873 686.7200 688.0969 692.1345 692.7431 693.3980 694.2144 695.6222 696.3373 696.5910 -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 -0.892366 0.469990 0.470347 0.451776 0.451189 0.445863 -0.900121 0.471348 -0.902146 0.472300 0.470950 0.468273 -0.943183 0.453680 -0.942496 0.448584 -0.918546 0.458022 -0.919080 0.458960 0.466461 -0.912267 0.461060 0.461082 -0.942219 0.444043 0.448499 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 8.8924 0.5300 0.5297 0.5482 0.5488 0.5541 8.9001 0.5287 8.9021 0.5277 0.5291 0.5317 8.9432 0.5463 8.9425 0.5514 8.9185 0.5420 8.9191 0.5410 0.5335 8.9123 0.5389 0.5389 8.9422 0.5560 0.5515 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 -0.8924 0.4700 0.4703 0.4518 0.4512 0.4459 -0.9001 0.4713 -0.9021 0.4723 0.4709 0.4683 -0.9432 0.4537 -0.9425 0.4486 -0.9185 0.4580 -0.9191 0.4590 0.4665 -0.9123 0.4611 0.4611 -0.9422 0.4440 0.4485 1.6926 0.7646 0.7994 0.8175 0.8217 0.7978 1.6884 0.7634 1.6851 0.8022 0.8041 0.7658 1.5983 0.8166 1.5944 0.8202 1.6153 0.8169 1.6256 0.7739 0.8086 1.6283 0.8100 0.7736 1.6019 0.8313 0.8248 1.6926 0.7646 0.7994 0.8175 0.8217 0.7978 1.6884 0.7634 1.6851 0.8022 0.8041 0.7658 1.5983 0.8166 1.5944 0.8202 1.6153 0.8169 1.6256 0.7739 0.8086 1.6283 0.8100 0.7736 1.6019 0.8313 0.8248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.6489 0.1280 0.1179 0.1446 0.1163 0.7005 0.6905 0.1307 0.7665 0.7610 0.6142 0.1283 0.6200 0.7634 0.1449 0.1781 0.1872 0.6891 0.1679 0.7028 0.1495 0.6695 0.1437 0.7738 0.6406 0.6792 0.7711 0.6820 0.6826 0 1 0 2 0 13 0 15 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 22 8 9 8 11 8 17 9 18 10 24 12 13 12 20 14 15 14 25 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010681725 -686.523507813141 0.22019 0.17007 0.39026 -0.54992 -0.06773 -0.61764 0.14365 -0.05587 0.08778 0.73586 1.87041 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:2.0717,.9591,-.468;2.9732,1.2419,-.6512;2.0997,.5403,.4203;-.8003,2.281,-.3713;.9389,-1.8995,-.8614;-1.3017,-1.2385,.4568;1.77,-.3079,1.9253;2.3893,-.1924,2.6527;-2.0907,1.2116,-1.1591;-1.7458,.6222,-1.8794;.9423,.178,2.1816;-2.9407,1.5404,-1.4675;1.0673,-1.3676,-1.6696;1.4668,-.5391,-1.3441;-.081,2.6943,.1395;.7142,2.2048,-.1366;-2.0373,-.7113,.7854;-2.1572,-.0265,.0931;-1.1263,-.5081,-2.935;-1.7696,-1.2236,-2.9302;-.3399,-.8714,-2.4562;1.0185,-2.7216,.8093;1.2951,-1.9184,1.2933;.1415,-2.9216,1.1493;-.4965,1.0153,2.3479;-.3604,1.699,1.6594;-1.0988,.3791,1.911; 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 609.1061105207 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 3.158e-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 0.021 sec Total time needed 0.030 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:2.0717,.9591,-.468;2.9732,1.2419,-.6512;2.0997,.5403,.4203;-.8003,2.281,-.3713;.9389,-1.8995,-.8614;-1.3017,-1.2385,.4568;1.77,-.3079,1.9253;2.3893,-.1924,2.6527;-2.0907,1.2116,-1.1591;-1.7458,.6222,-1.8794;.9423,.178,2.1816;-2.9407,1.5404,-1.4675;1.0673,-1.3676,-1.6696;1.4668,-.5391,-1.3441;-.081,2.6943,.1395;.7142,2.2048,-.1366;-2.0373,-.7113,.7854;-2.1572,-.0265,.0931;-1.1263,-.5081,-2.935;-1.7696,-1.2236,-2.9302;-.3399,-.8714,-2.4562;1.0185,-2.7216,.8093;1.2951,-1.9184,1.2933;.1415,-2.9216,1.1493;-.4965,1.0153,2.3479;-.3604,1.699,1.6594;-1.0988,.3791,1.911; 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 1045.9661 GEPOL Surface-area 835.4470 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -686.59247402 609.10611052 -1295.69858454 -2159.79443343 864.09584888 -0.08014608 -1368.86465031 682.27217628 2.00633222 45.000031811970 45.000031811970 90.000063623939 -45.099070407071 -4.022353598718 -49.121424005789 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 -530.3643 -530.3468 -530.2577 -530.0720 -530.0492 -530.0364 -529.8701 -529.8552 -529.7764 -30.5944 -30.4130 -30.2114 -30.1246 -29.9306 -29.8479 -29.7774 -29.5168 -29.3956 -16.4089 -16.1542 -16.0181 -15.9636 -15.8824 -15.7482 -15.6435 -15.5812 -15.5554 -13.2632 -13.1436 -12.7363 -12.4936 -12.4120 -12.1657 -11.9785 -11.7651 -11.4097 -10.2560 -10.1809 -10.1355 -9.9925 -9.9480 -9.8976 -9.8308 -9.8033 -9.7003 2.5167 3.9488 4.0194 4.7797 5.0462 5.6749 6.4769 6.5609 7.3388 8.1447 8.3595 8.5634 8.9190 9.1215 9.3786 9.5597 9.8711 10.1209 21.9454 22.3311 22.8787 23.1793 23.6053 23.7234 24.3129 24.4215 24.6883 25.0548 25.2799 25.6580 26.1042 26.2599 26.5044 26.7518 27.1542 27.4616 27.7698 27.9631 28.4878 28.5362 28.8957 29.6063 30.3534 30.4539 30.8223 31.0285 31.0823 31.3874 31.7998 32.2914 32.4309 33.1177 33.3214 33.5260 33.8937 33.9485 34.8547 35.6690 37.3928 38.4767 38.7104 39.0329 39.4482 46.4483 47.1947 48.0300 48.1317 48.1841 48.2183 48.3279 48.3776 48.4378 48.4858 48.5707 48.6544 48.6917 48.7332 48.8055 48.8754 48.9225 48.9811 49.0201 49.0615 49.2108 49.3821 49.4898 49.6223 50.1024 51.0611 51.6348 52.0328 53.1261 53.4181 53.4872 53.8198 54.4721 54.6885 55.6371 56.5002 67.9927 68.1331 68.8537 69.0704 69.4280 69.7812 69.9885 70.4079 70.5675 73.5049 74.0708 74.3269 74.5938 74.7043 74.9644 75.2121 75.2997 76.1681 686.7279 688.0982 692.1503 692.7509 693.4069 694.2158 695.6207 696.3440 696.5965 -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 -0.892417 0.469999 0.470360 0.451755 0.451123 0.446077 -0.900111 0.471370 -0.902198 0.472266 0.471002 0.468274 -0.943620 0.453615 -0.942437 0.448595 -0.918421 0.458074 -0.918944 0.459032 0.466335 -0.912196 0.461097 0.461084 -0.942307 0.444017 0.448576 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 8.8924 0.5300 0.5296 0.5482 0.5489 0.5539 8.9001 0.5286 8.9022 0.5277 0.5290 0.5317 8.9436 0.5464 8.9424 0.5514 8.9184 0.5419 8.9189 0.5410 0.5337 8.9122 0.5389 0.5389 8.9423 0.5560 0.5514 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 -0.8924 0.4700 0.4704 0.4518 0.4511 0.4461 -0.9001 0.4714 -0.9022 0.4723 0.4710 0.4683 -0.9436 0.4536 -0.9424 0.4486 -0.9184 0.4581 -0.9189 0.4590 0.4663 -0.9122 0.4611 0.4611 -0.9423 0.4440 0.4486 1.6926 0.7646 0.7994 0.8175 0.8218 0.7976 1.6885 0.7633 1.6848 0.8023 0.8041 0.7658 1.5976 0.8167 1.5944 0.8202 1.6156 0.8169 1.6258 0.7738 0.8088 1.6288 0.8100 0.7736 1.6018 0.8313 0.8247 1.6926 0.7646 0.7994 0.8175 0.8218 0.7976 1.6885 0.7633 1.6848 0.8023 0.8041 0.7658 1.5976 0.8167 1.5944 0.8202 1.6156 0.8169 1.6258 0.7738 0.8088 1.6288 0.8100 0.7736 1.6018 0.8313 0.8247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.6488 0.1280 0.1179 0.1447 0.1163 0.7005 0.6900 0.1314 0.7664 0.7610 0.6140 0.1286 0.6203 0.7634 0.1446 0.1779 0.1874 0.6892 0.1676 0.7028 0.1496 0.6698 0.1439 0.7737 0.6410 0.6790 0.7711 0.6819 0.6824 0 1 0 2 0 13 0 15 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 22 8 9 8 11 8 17 9 18 10 24 12 13 12 20 14 15 14 25 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010682122 -686.523533892518 0.21200 0.16777 0.37977 -0.55940 -0.06801 -0.62741 0.13994 -0.05419 0.08575 0.73839 1.87684 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:2.0723,.9559,-.4661;2.9741,1.2383,-.6471;2.0984,.5372,.422;-.7982,2.2807,-.374;.9457,-1.9069,-.8647;-1.3001,-1.2352,.46;1.7647,-.3087,1.9266;2.3832,-.1947,2.6549;-2.0925,1.2135,-1.1603;-1.7514,.6213,-1.8796;.9369,.178,2.1825;-2.9428,1.544,-1.4669;1.0706,-1.3708,-1.6701;1.471,-.5429,-1.3435;-.0794,2.6939,.1379;.7164,2.2046,-.1374;-2.0383,-.7126,.7887;-2.1566,-.0229,.1027;-1.1266,-.5108,-2.9334;-1.769,-1.2275,-2.9286;-.3429,-.8697,-2.4479;1.0226,-2.7164,.7985;1.3007,-1.9145,1.2843;.146,-2.9142,1.141;-.499,1.0179,2.3472;-.3623,1.7008,1.6582;-1.1011,.3811,1.9102; 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 609.1820795110 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 3.163e-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 0.009 sec Total time needed 0.020 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:2.0723,.9559,-.4661;2.9741,1.2383,-.6471;2.0984,.5372,.422;-.7982,2.2807,-.374;.9457,-1.9069,-.8647;-1.3001,-1.2352,.46;1.7647,-.3087,1.9266;2.3832,-.1947,2.6549;-2.0925,1.2135,-1.1603;-1.7514,.6213,-1.8796;.9369,.178,2.1825;-2.9428,1.544,-1.4669;1.0706,-1.3708,-1.6701;1.471,-.5429,-1.3435;-.0794,2.6939,.1379;.7164,2.2046,-.1374;-2.0383,-.7126,.7887;-2.1566,-.0229,.1027;-1.1266,-.5108,-2.9334;-1.769,-1.2275,-2.9286;-.3429,-.8697,-2.4479;1.0226,-2.7164,.7985;1.3007,-1.9145,1.2843;.146,-2.9142,1.141;-.499,1.0179,2.3472;-.3623,1.7008,1.6582;-1.1011,.3811,1.9102; 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 1959 GEPOL Volume 1045.6372 GEPOL Surface-area 834.6472 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59256062 609.18207951 -1295.77464013 -2159.93767760 864.16303746 -0.08021276 -1368.86810575 682.27554512 2.00632738 45.000033398359 45.000033398359 90.000066796718 -45.099520607154 -4.022438316233 -49.121958923387 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 -530.3613 -530.3493 -530.2598 -530.0867 -530.0508 -530.0311 -529.8571 -529.8487 -529.7809 -30.5967 -30.4117 -30.2123 -30.1300 -29.9379 -29.8485 -29.7792 -29.5097 -29.3971 -16.4098 -16.1550 -16.0166 -15.9661 -15.8822 -15.7544 -15.6450 -15.5812 -15.5567 -13.2643 -13.1462 -12.7338 -12.4895 -12.4211 -12.1676 -11.9815 -11.7628 -11.4098 -10.2570 -10.1818 -10.1348 -9.9926 -9.9470 -9.8981 -9.8328 -9.8011 -9.7012 2.5193 3.9475 4.0229 4.7785 5.0452 5.6730 6.4885 6.5678 7.3394 8.1472 8.3631 8.5813 8.9129 9.1265 9.3754 9.5695 9.8768 10.1203 21.9594 22.3271 22.8701 23.1559 23.6035 23.7105 24.3075 24.4274 24.6843 25.0556 25.2909 25.6643 26.1081 26.2566 26.5102 26.7561 27.1552 27.4657 27.7725 27.9666 28.4772 28.5407 28.9143 29.5999 30.3611 30.4544 30.8293 31.0172 31.0859 31.4141 31.8134 32.2931 32.4243 33.1236 33.3262 33.5310 33.8999 33.9475 34.8454 35.6536 37.4274 38.4955 38.7377 39.0443 39.4482 46.4516 47.2070 48.0286 48.1314 48.1789 48.2175 48.3296 48.3753 48.4413 48.4840 48.5736 48.6544 48.6923 48.7342 48.8041 48.8741 48.9196 48.9893 49.0175 49.0572 49.2039 49.3862 49.4848 49.6192 50.0987 51.0602 51.6343 52.0263 53.1384 53.4213 53.4800 53.8127 54.4872 54.6803 55.6436 56.4858 67.9813 68.1408 68.8572 69.0649 69.4468 69.7871 70.0122 70.4176 70.5700 73.5190 74.1093 74.2951 74.6340 74.7087 74.9826 75.2253 75.3173 76.1221 686.7312 688.0945 692.1787 692.7533 693.4109 694.2123 695.6015 696.3636 696.6161 -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 -0.892432 0.469961 0.470400 0.451746 0.451159 0.446308 -0.900157 0.471428 -0.902344 0.472212 0.471078 0.468244 -0.944407 0.453370 -0.942373 0.448616 -0.917969 0.457942 -0.918977 0.459051 0.466214 -0.911974 0.461225 0.461245 -0.942273 0.444025 0.448682 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 8.8924 0.5300 0.5296 0.5483 0.5488 0.5537 8.9002 0.5286 8.9023 0.5278 0.5289 0.5318 8.9444 0.5466 8.9424 0.5514 8.9180 0.5421 8.9190 0.5409 0.5338 8.9120 0.5388 0.5388 8.9423 0.5560 0.5513 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 -0.8924 0.4700 0.4704 0.4517 0.4512 0.4463 -0.9002 0.4714 -0.9023 0.4722 0.4711 0.4682 -0.9444 0.4534 -0.9424 0.4486 -0.9180 0.4579 -0.9190 0.4591 0.4662 -0.9120 0.4612 0.4612 -0.9423 0.4440 0.4487 1.6925 0.7646 0.7993 0.8175 0.8221 0.7974 1.6886 0.7633 1.6843 0.8023 0.8040 0.7658 1.5966 0.8169 1.5945 0.8202 1.6162 0.8171 1.6256 0.7738 0.8090 1.6299 0.8099 0.7734 1.6020 0.8314 0.8245 1.6925 0.7646 0.7993 0.8175 0.8221 0.7974 1.6886 0.7633 1.6843 0.8023 0.8040 0.7658 1.5966 0.8169 1.5945 0.8202 1.6162 0.8171 1.6256 0.7738 0.8090 1.6299 0.8099 0.7734 1.6020 0.8314 0.8245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6488 0.1280 0.1178 0.1447 0.1162 0.7006 0.6888 0.1329 0.7662 0.7609 0.6136 0.1291 0.6208 0.7635 0.1438 0.1775 0.1877 0.6894 0.1674 0.7028 0.1496 0.6707 0.1440 0.7737 0.6414 0.6784 0.7709 0.6819 0.6822 0 1 0 2 0 13 0 15 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 22 8 9 8 11 8 17 9 18 10 24 12 13 12 20 14 15 14 25 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010684551 -686.523554228392 0.21574 0.16590 0.38164 -0.55449 -0.06904 -0.62353 0.15669 -0.04630 0.11039 0.73934 1.87925 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:2.0724,.9542,-.4648;2.9745,1.2361,-.6462;2.0986,.5361,.4237;-.7982,2.2814,-.3738;.9495,-1.9065,-.864;-1.3012,-1.2351,.4621;1.7618,-.3094,1.9276;2.3805,-.1953,2.6557;-2.0936,1.2146,-1.1595;-1.7503,.6231,-1.8781;.9342,.1779,2.183;-2.9432,1.5448,-1.468;1.0728,-1.3721,-1.6713;1.4716,-.5427,-1.3469;-.0783,2.6939,.1369;.7165,2.2034,-.1387;-2.0377,-.7105,.7919;-2.16,-.0249,.1026;-1.1267,-.5117,-2.931;-1.7703,-1.2273,-2.9265;-.3423,-.8737,-2.4494;1.0254,-2.7155,.7949;1.3012,-1.9124,1.2806;.149,-2.9148,1.1369;-.4994,1.0203,2.3478;-.363,1.7027,1.6581;-1.1014,.3829,1.9114; 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 609.1888975773 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 3.168e-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 0.011 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:2.0724,.9542,-.4648;2.9745,1.2361,-.6462;2.0986,.5361,.4237;-.7982,2.2814,-.3738;.9495,-1.9065,-.864;-1.3012,-1.2351,.4621;1.7618,-.3094,1.9276;2.3805,-.1953,2.6557;-2.0936,1.2146,-1.1595;-1.7503,.6231,-1.8781;.9342,.1779,2.183;-2.9432,1.5448,-1.468;1.0728,-1.3721,-1.6713;1.4716,-.5427,-1.3469;-.0783,2.6939,.1369;.7165,2.2034,-.1387;-2.0377,-.7105,.7919;-2.16,-.0249,.1026;-1.1267,-.5117,-2.931;-1.7703,-1.2273,-2.9265;-.3423,-.8737,-2.4494;1.0254,-2.7155,.7949;1.3012,-1.9124,1.2806;.149,-2.9148,1.1369;-.4994,1.0203,2.3478;-.363,1.7027,1.6581;-1.1014,.3829,1.9114; 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 1045.5278 GEPOL Surface-area 834.3557 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59255613 609.18889758 -1295.78145371 -2159.95867037 864.17721666 -0.08017452 -1368.86764293 682.27508680 2.00632805 45.000034990972 45.000034990972 90.000069981944 -45.099700790609 -4.022480297611 -49.122181088220 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 -530.3568 -530.3480 -530.2595 -530.0761 -530.0535 -530.0296 -529.8565 -529.8448 -529.7807 -30.5955 -30.4105 -30.2104 -30.1288 -29.9371 -29.8478 -29.7788 -29.5062 -29.3964 -16.4075 -16.1539 -16.0160 -15.9666 -15.8814 -15.7527 -15.6450 -15.5804 -15.5553 -13.2636 -13.1464 -12.7334 -12.4889 -12.4218 -12.1649 -11.9804 -11.7614 -11.4081 -10.2562 -10.1818 -10.1333 -9.9905 -9.9460 -9.8980 -9.8326 -9.7960 -9.7007 2.5209 3.9476 4.0230 4.7796 5.0461 5.6752 6.4899 6.5707 7.3410 8.1483 8.3629 8.5867 8.9124 9.1283 9.3734 9.5728 9.8802 10.1203 21.9613 22.3238 22.8687 23.1534 23.6025 23.7070 24.3085 24.4262 24.6839 25.0602 25.2857 25.6609 26.1083 26.2537 26.5130 26.7539 27.1585 27.4646 27.7735 27.9638 28.4821 28.5366 28.9196 29.6012 30.3651 30.4543 30.8305 31.0152 31.0882 31.4250 31.8106 32.2893 32.4290 33.1291 33.3300 33.5288 33.9060 33.9475 34.8488 35.6478 37.4238 38.4988 38.7309 39.0394 39.4480 46.4502 47.2115 48.0275 48.1321 48.1829 48.2195 48.3310 48.3747 48.4425 48.4835 48.5730 48.6547 48.6933 48.7343 48.8028 48.8771 48.9206 48.9943 49.0171 49.0574 49.2038 49.3831 49.4837 49.6171 50.0944 51.0659 51.6433 52.0278 53.1360 53.4225 53.4794 53.8129 54.4914 54.6863 55.6353 56.4785 67.9582 68.1486 68.8585 69.0741 69.4496 69.7967 70.0195 70.4233 70.5739 73.5213 74.1241 74.3003 74.6303 74.6967 74.9769 75.2335 75.3267 76.1232 686.7356 688.0951 692.1951 692.7511 693.4113 694.2136 695.5925 696.3692 696.6218 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 -0.892416 0.469913 0.470426 0.451687 0.451452 0.446483 -0.900247 0.471480 -0.902279 0.472098 0.471129 0.468204 -0.944886 0.453112 -0.942354 0.448634 -0.917594 0.457895 -0.918963 0.459021 0.466048 -0.911973 0.461447 0.461268 -0.942398 0.444038 0.448774 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 8.8924 0.5301 0.5296 0.5483 0.5485 0.5535 8.9002 0.5285 8.9023 0.5279 0.5289 0.5318 8.9449 0.5469 8.9424 0.5514 8.9176 0.5421 8.9190 0.5410 0.5340 8.9120 0.5386 0.5387 8.9424 0.5560 0.5512 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 -0.8924 0.4699 0.4704 0.4517 0.4515 0.4465 -0.9002 0.4715 -0.9023 0.4721 0.4711 0.4682 -0.9449 0.4531 -0.9424 0.4486 -0.9176 0.4579 -0.9190 0.4590 0.4660 -0.9120 0.4614 0.4613 -0.9424 0.4440 0.4488 1.6925 0.7646 0.7993 0.8176 0.8219 0.7972 1.6886 0.7632 1.6843 0.8024 0.8040 0.7659 1.5961 0.8171 1.5945 0.8202 1.6167 0.8171 1.6255 0.7738 0.8092 1.6302 0.8097 0.7734 1.6019 0.8313 0.8245 1.6925 0.7646 0.7993 0.8176 0.8219 0.7972 1.6886 0.7632 1.6843 0.8024 0.8040 0.7659 1.5961 0.8171 1.5945 0.8202 1.6167 0.8171 1.6255 0.7738 0.8092 1.6302 0.8097 0.7734 1.6019 0.8313 0.8245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6488 0.1279 0.1179 0.1446 0.1162 0.7006 0.6879 0.1337 0.7662 0.7608 0.6133 0.1293 0.6212 0.7635 0.1434 0.1772 0.1879 0.6897 0.1675 0.7027 0.1496 0.6711 0.1442 0.7738 0.6415 0.6779 0.7709 0.6819 0.6819 0 1 0 2 0 13 0 15 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 22 8 9 8 11 8 17 9 18 10 24 12 13 12 20 14 15 14 25 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010682634 -686.523528717421 0.20989 0.16377 0.37367 -0.55903 -0.07080 -0.62982 0.14781 -0.04285 0.10496 0.73981 1.88044 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:2.0738,.9504,-.463;2.9772,1.2323,-.6392;2.0947,.532,.4258;-.7963,2.2824,-.3767;.9573,-1.9077,-.8656;-1.2917,-1.2261,.4774;1.7488,-.3128,1.9279;2.3689,-.2015,2.6554;-2.0961,1.2187,-1.1584;-1.7533,.6245,-1.8746;.924,.1797,2.1833;-2.9458,1.5473,-1.4675;1.0796,-1.3747,-1.6762;1.4785,-.5454,-1.3536;-.0759,2.694,.1337;.718,2.2013,-.1403;-2.0361,-.7066,.7993;-2.1622,-.027,.1045;-1.1294,-.5169,-2.9241;-1.771,-1.2337,-2.916;-.3398,-.8795,-2.4521;1.0347,-2.7137,.7832;1.3026,-1.9091,1.272;.1552,-2.9155,1.1163;-.5028,1.0278,2.3498;-.3626,1.7077,1.6581;-1.1078,.3918,1.9153; 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 609.2147330344 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 3.174e-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 0.015 sec Total time needed 0.025 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:2.0738,.9504,-.463;2.9772,1.2323,-.6392;2.0947,.532,.4258;-.7963,2.2824,-.3767;.9573,-1.9077,-.8656;-1.2917,-1.2261,.4774;1.7488,-.3128,1.9279;2.3689,-.2015,2.6554;-2.0961,1.2187,-1.1584;-1.7533,.6245,-1.8746;.924,.1797,2.1833;-2.9458,1.5473,-1.4675;1.0796,-1.3747,-1.6762;1.4785,-.5454,-1.3536;-.0759,2.694,.1337;.718,2.2013,-.1403;-2.0361,-.7066,.7993;-2.1622,-.027,.1045;-1.1294,-.5169,-2.9241;-1.771,-1.2337,-2.916;-.3398,-.8795,-2.4521;1.0347,-2.7137,.7832;1.3026,-1.9091,1.272;.1552,-2.9155,1.1163;-.5028,1.0278,2.3498;-.3626,1.7077,1.6581;-1.1078,.3918,1.9153; 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 1045.1780 GEPOL Surface-area 833.5265 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59267737 609.21473303 -1295.80741040 -2160.00501164 864.19760124 -0.08035254 -1368.86436827 682.27169090 2.00633323 45.000038066494 45.000038066494 90.000076132989 -45.099303555300 -4.022547093270 -49.121850648569 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 -530.3558 -530.3504 -530.2585 -530.0861 -530.0467 -530.0400 -529.8571 -529.8336 -529.7801 -30.5956 -30.4089 -30.2077 -30.1299 -29.9378 -29.8488 -29.7782 -29.4966 -29.3961 -16.4029 -16.1553 -16.0086 -15.9698 -15.8830 -15.7516 -15.6496 -15.5770 -15.5515 -13.2627 -13.1499 -12.7334 -12.4858 -12.4291 -12.1639 -11.9812 -11.7598 -11.4059 -10.2564 -10.1830 -10.1320 -9.9916 -9.9460 -9.9020 -9.8317 -9.7851 -9.7017 2.5179 3.9489 4.0197 4.7802 5.0483 5.6763 6.4903 6.5849 7.3504 8.1467 8.3619 8.5979 8.9077 9.1280 9.3683 9.5735 9.8932 10.1199 21.9659 22.3126 22.8644 23.1416 23.6054 23.6924 24.3106 24.4306 24.6779 25.0662 25.2716 25.6539 26.1021 26.2424 26.5162 26.7512 27.1616 27.4595 27.7763 27.9592 28.4883 28.5291 28.9206 29.5931 30.3789 30.4625 30.8358 30.9971 31.0989 31.4558 31.8150 32.2855 32.4299 33.1406 33.3353 33.5311 33.9108 33.9470 34.8699 35.6463 37.4285 38.5242 38.7360 39.0418 39.4417 46.4493 47.2241 48.0277 48.1276 48.1865 48.2227 48.3337 48.3716 48.4472 48.4804 48.5727 48.6564 48.6935 48.7395 48.8033 48.8786 48.9180 49.0060 49.0174 49.0530 49.2068 49.3829 49.4857 49.6143 50.0877 51.0643 51.6440 52.0022 53.1319 53.4210 53.4768 53.8064 54.4923 54.6886 55.6289 56.4570 67.9078 68.1657 68.8651 69.0845 69.4573 69.8099 70.0227 70.4302 70.5738 73.5266 74.1654 74.2899 74.6230 74.6572 74.9605 75.2535 75.3545 76.1317 686.7399 688.0959 692.2172 692.7496 693.4109 694.2233 695.5786 696.3766 696.6445 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 -0.892481 0.469805 0.470392 0.451665 0.451538 0.446837 -0.900469 0.471610 -0.902154 0.472061 0.471318 0.468136 -0.945730 0.452672 -0.942374 0.448600 -0.916939 0.457754 -0.919017 0.458925 0.465673 -0.912055 0.462059 0.461485 -0.942415 0.444082 0.449022 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 8.8925 0.5302 0.5296 0.5483 0.5485 0.5532 8.9005 0.5284 8.9022 0.5279 0.5287 0.5319 8.9457 0.5473 8.9424 0.5514 8.9169 0.5422 8.9190 0.5411 0.5343 8.9121 0.5379 0.5385 8.9424 0.5559 0.5510 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 -0.8925 0.4698 0.4704 0.4517 0.4515 0.4468 -0.9005 0.4716 -0.9022 0.4721 0.4713 0.4681 -0.9457 0.4527 -0.9424 0.4486 -0.9169 0.4578 -0.9190 0.4589 0.4657 -0.9121 0.4621 0.4615 -0.9424 0.4441 0.4490 1.6923 0.7647 0.7993 0.8177 0.8221 0.7968 1.6885 0.7631 1.6843 0.8025 0.8039 0.7659 1.5951 0.8174 1.5944 0.8202 1.6178 0.8171 1.6252 0.7739 0.8097 1.6310 0.8092 0.7731 1.6022 0.8313 0.8243 1.6923 0.7647 0.7993 0.8177 0.8221 0.7968 1.6885 0.7631 1.6843 0.8025 0.8039 0.7659 1.5951 0.8174 1.5944 0.8202 1.6178 0.8171 1.6252 0.7739 0.8097 1.6310 0.8092 0.7731 1.6022 0.8313 0.8243 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7632 0.6488 0.1274 0.1179 0.1445 0.1163 0.7006 0.6859 0.1360 0.7659 0.7607 0.6123 0.1303 0.6221 0.7636 0.1425 0.1763 0.1888 0.6905 0.1676 0.7027 0.1496 0.6720 0.1447 0.7738 0.6421 0.6763 0.7706 0.6818 0.6812 0 1 0 2 0 13 0 15 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 22 8 9 8 11 8 17 9 18 10 24 12 13 12 20 14 15 14 25 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010682457 -686.523576997267 0.21070 0.15795 0.36865 -0.56468 -0.07259 -0.63727 0.14860 -0.03192 0.11668 0.74540 1.89467 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:2.0744,.9519,-.464;2.9779,1.2344,-.6379;2.0936,.5322,.4242;-.7973,2.2825,-.3757;.9578,-1.909,-.8691;-1.2975,-1.2294,.4729;1.7501,-.312,1.9272;2.3688,-.2026,2.6561;-2.0958,1.2175,-1.1587;-1.7521,.6235,-1.8746;.9245,.1792,2.1828;-2.9454,1.5458,-1.4686;1.0806,-1.3745,-1.6783;1.4784,-.5457,-1.3525;-.0761,2.6945,.1334;.7173,2.201,-.1406;-2.0358,-.7046,.7995;-2.1592,-.0229,.1064;-1.1295,-.5181,-2.9243;-1.7703,-1.2358,-2.9132;-.3401,-.8765,-2.4482;1.0342,-2.7136,.7833;1.3014,-1.9105,1.2747;.1548,-2.9183,1.1148;-.5019,1.0291,2.3502;-.3634,1.7088,1.6581;-1.107,.3925,1.9169; 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 609.1563556537 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 3.172e-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:2.0744,.9519,-.464;2.9779,1.2344,-.6379;2.0936,.5322,.4242;-.7973,2.2825,-.3757;.9578,-1.909,-.8691;-1.2975,-1.2294,.4729;1.7501,-.312,1.9272;2.3688,-.2026,2.6561;-2.0958,1.2175,-1.1587;-1.7521,.6235,-1.8746;.9245,.1792,2.1828;-2.9454,1.5458,-1.4686;1.0806,-1.3745,-1.6783;1.4784,-.5457,-1.3525;-.0761,2.6945,.1334;.7173,2.201,-.1406;-2.0358,-.7046,.7995;-2.1592,-.0229,.1064;-1.1295,-.5181,-2.9243;-1.7703,-1.2358,-2.9132;-.3401,-.8765,-2.4482;1.0342,-2.7136,.7833;1.3014,-1.9105,1.2747;.1548,-2.9183,1.1148;-.5019,1.0291,2.3502;-.3634,1.7088,1.6581;-1.107,.3925,1.9169; 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 1045.1775 GEPOL Surface-area 833.8013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59265643 609.15635565 -1295.74901208 -2159.88612434 864.13711226 -0.08037788 -1368.86496440 682.27230797 2.00633229 45.000035094441 45.000035094441 90.000070188882 -45.099308026004 -4.022521855562 -49.121829881566 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 -530.3591 -530.3498 -530.2602 -530.0851 -530.0408 -530.0390 -529.8590 -529.8453 -529.7776 -30.5957 -30.4092 -30.2091 -30.1296 -29.9374 -29.8485 -29.7784 -29.4993 -29.3966 -16.4054 -16.1557 -16.0078 -15.9691 -15.8827 -15.7534 -15.6464 -15.5778 -15.5529 -13.2637 -13.1493 -12.7324 -12.4904 -12.4254 -12.1645 -11.9813 -11.7600 -11.4079 -10.2572 -10.1836 -10.1334 -9.9898 -9.9462 -9.8996 -9.8315 -9.7909 -9.7007 2.5178 3.9485 4.0188 4.7788 5.0494 5.6743 6.4880 6.5835 7.3459 8.1489 8.3629 8.5953 8.9081 9.1274 9.3714 9.5697 9.8893 10.1217 21.9647 22.3154 22.8658 23.1477 23.6009 23.6923 24.3078 24.4318 24.6798 25.0650 25.2803 25.6605 26.0990 26.2451 26.5171 26.7548 27.1586 27.4608 27.7790 27.9635 28.4866 28.5293 28.9183 29.6015 30.3702 30.4579 30.8341 30.9994 31.0922 31.4432 31.8230 32.2947 32.4334 33.1354 33.3309 33.5323 33.9034 33.9371 34.8622 35.6449 37.4152 38.5246 38.7288 39.0530 39.4379 46.4479 47.2207 48.0297 48.1295 48.1846 48.2194 48.3328 48.3753 48.4457 48.4794 48.5717 48.6534 48.6942 48.7357 48.8019 48.8805 48.9194 49.0026 49.0157 49.0516 49.2029 49.3817 49.4804 49.6135 50.0888 51.0761 51.6443 52.0038 53.1343 53.4208 53.4786 53.8035 54.4859 54.6946 55.6310 56.4580 67.9298 68.1607 68.8579 69.0818 69.4605 69.8041 70.0207 70.4240 70.5774 73.5295 74.1520 74.2848 74.6364 74.6782 74.9750 75.2422 75.3458 76.1102 686.7390 688.0919 692.2136 692.7490 693.4124 694.2259 695.5843 696.3728 696.6387 -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 -0.892581 0.469816 0.470423 0.451675 0.451520 0.446866 -0.900465 0.471596 -0.902095 0.472033 0.471311 0.468188 -0.945595 0.452762 -0.942351 0.448575 -0.917129 0.457797 -0.918988 0.458877 0.465664 -0.912165 0.462052 0.461492 -0.942473 0.444065 0.449132 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 8.8926 0.5302 0.5296 0.5483 0.5485 0.5531 8.9005 0.5284 8.9021 0.5280 0.5287 0.5318 8.9456 0.5472 8.9424 0.5514 8.9171 0.5422 8.9190 0.5411 0.5343 8.9122 0.5379 0.5385 8.9425 0.5559 0.5509 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 -0.8926 0.4698 0.4704 0.4517 0.4515 0.4469 -0.9005 0.4716 -0.9021 0.4720 0.4713 0.4682 -0.9456 0.4528 -0.9424 0.4486 -0.9171 0.4578 -0.9190 0.4589 0.4657 -0.9122 0.4621 0.4615 -0.9425 0.4441 0.4491 1.6922 0.7647 0.7993 0.8176 0.8221 0.7967 1.6885 0.7631 1.6844 0.8025 0.8039 0.7659 1.5954 0.8173 1.5944 0.8203 1.6175 0.8171 1.6252 0.7740 0.8097 1.6307 0.8092 0.7731 1.6022 0.8313 0.8241 1.6922 0.7647 0.7993 0.8176 0.8221 0.7967 1.6885 0.7631 1.6844 0.8025 0.8039 0.7659 1.5954 0.8173 1.5944 0.8203 1.6175 0.8171 1.6252 0.7740 0.8097 1.6307 0.8092 0.7731 1.6022 0.8313 0.8241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7632 0.6488 0.1273 0.1180 0.1445 0.1163 0.7006 0.6862 0.1358 0.7660 0.7607 0.6124 0.1302 0.6221 0.7635 0.1428 0.1764 0.1888 0.6905 0.1677 0.7027 0.1496 0.6717 0.1445 0.7739 0.6419 0.6764 0.7706 0.6819 0.6812 0 1 0 2 0 13 0 15 2 6 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 22 8 9 8 11 8 17 9 18 10 24 12 13 12 20 14 15 14 25 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010680621 -686.523583456438 0.20112 0.15779 0.35891 -0.57542 -0.07275 -0.64817 0.15787 -0.03230 0.12558 0.75147 1.91008 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:2.0744,.9519,-.464;2.9779,1.2344,-.6379;2.0936,.5322,.4242;-.7973,2.2825,-.3757;.9578,-1.909,-.8691;-1.2975,-1.2294,.4729;1.7501,-.312,1.9272;2.3688,-.2026,2.6561;-2.0958,1.2175,-1.1587;-1.7521,.6235,-1.8746;.9245,.1792,2.1828;-2.9454,1.5458,-1.4686;1.0806,-1.3745,-1.6783;1.4784,-.5457,-1.3525;-.0761,2.6945,.1334;.7173,2.201,-.1406;-2.0358,-.7046,.7995;-2.1592,-.0229,.1064;-1.1295,-.5181,-2.9243;-1.7703,-1.2358,-2.9132;-.3401,-.8765,-2.4482;1.0342,-2.7136,.7833;1.3014,-1.9105,1.2747;.1548,-2.9183,1.1148;-.5019,1.0291,2.3502;-.3634,1.7088,1.6581;-1.107,.3925,1.9169; 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 609.1563556537 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 3.172e-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 0.021 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:2.0744,.9519,-.464;2.9779,1.2344,-.6379;2.0936,.5322,.4242;-.7973,2.2825,-.3757;.9578,-1.909,-.8691;-1.2975,-1.2294,.4729;1.7501,-.312,1.9272;2.3688,-.2026,2.6561;-2.0958,1.2175,-1.1587;-1.7521,.6235,-1.8746;.9245,.1792,2.1828;-2.9454,1.5458,-1.4686;1.0806,-1.3745,-1.6783;1.4784,-.5457,-1.3525;-.0761,2.6945,.1334;.7173,2.201,-.1406;-2.0358,-.7046,.7995;-2.1592,-.0229,.1064;-1.1295,-.5181,-2.9243;-1.7703,-1.2358,-2.9132;-.3401,-.8765,-2.4482;1.0342,-2.7136,.7833;1.3014,-1.9105,1.2747;.1548,-2.9183,1.1148;-.5019,1.0291,2.3502;-.3634,1.7088,1.6581;-1.107,.3925,1.9169; 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 1045.1775 GEPOL Surface-area 833.8013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59265189 609.15635565 -1295.74900755 -2159.88609279 864.13708525 -0.08037385 -1368.86471514 682.27206325 2.00633265 45.000035099595 45.000035099595 90.000070199190 -45.099345058572 -4.022524818957 -49.121869877529 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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