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:.5046,-1.5295,-1.2469;.6943,-1.0865,-2.0958;-.344,-1.1347,-.968;-2.9091,-2.5833,1.2679;.291,-2.1086,1.743;1.1042,.8553,-2.933;-.9375,2.0986,.2974;-.24,2.2285,-.3711;1.2013,2.0607,-1.5518;1.6714,1.4389,-.9421;-.4574,1.7518,1.0735;1.7911,2.8128,-1.6633;-.1842,-1.7415,2.4951;-1.13,-1.7651,2.2206;-2.7564,-1.6986,1.6128;-2.541,-1.1631,.8185;1.0541,.0747,-3.5173;1.9721,-.1276,-3.7212;2.2229,.1945,.0965;1.6649,-.5036,-.3092;1.7476,.4349,.9146;-1.8904,-.265,-.5211;-1.5919,.639,-.2432;-2.4677,-.1301,-1.2796;.5623,.8199,2.2626;.2584,-.1082,2.4153;.8928,1.1367,3.109; 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 603.7395855596 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 3.189e-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:.5046,-1.5295,-1.2469;.6943,-1.0865,-2.0958;-.344,-1.1347,-.968;-2.9091,-2.5833,1.2679;.291,-2.1086,1.743;1.1042,.8553,-2.933;-.9375,2.0986,.2974;-.24,2.2285,-.3711;1.2013,2.0607,-1.5518;1.6714,1.4389,-.9421;-.4574,1.7518,1.0735;1.7911,2.8128,-1.6633;-.1842,-1.7415,2.4951;-1.13,-1.7651,2.2206;-2.7564,-1.6986,1.6128;-2.541,-1.1631,.8185;1.0541,.0747,-3.5173;1.9721,-.1276,-3.7212;2.2229,.1945,.0965;1.6649,-.5036,-.3092;1.7476,.4349,.9146;-1.8904,-.265,-.5211;-1.5919,.639,-.2432;-2.4677,-.1301,-1.2796;.5623,.8199,2.2626;.2584,-.1082,2.4153;.8928,1.1367,3.109; 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 1947 GEPOL Volume 1048.3172 GEPOL Surface-area 835.8384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59146499 603.73958556 -1290.33105055 -2149.54417395 859.21312340 -0.07208841 -1368.86732712 682.27586213 2.00632530 44.999948770850 44.999948770850 89.999897541700 -45.099199295203 -4.022272555316 -49.121471850519 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 -530.3481 -530.2858 -530.2394 -530.1093 -530.0773 -530.0521 -529.9454 -529.8130 -529.7531 -30.5767 -30.3644 -30.3059 -30.1078 -29.9728 -29.8375 -29.7061 -29.5823 -29.3747 -16.2445 -16.1560 -16.0860 -15.9322 -15.8211 -15.7922 -15.6859 -15.6727 -15.4861 -13.3231 -13.0982 -12.7530 -12.4327 -12.3518 -12.2026 -11.9798 -11.8551 -11.4076 -10.1947 -10.1472 -10.0891 -10.0215 -9.9572 -9.9454 -9.8985 -9.8402 -9.6517 2.7190 3.9194 4.3250 4.6804 5.0022 5.2677 6.3643 6.5841 7.2269 7.8972 8.1140 8.5057 9.0170 9.2757 9.3760 9.4659 9.8004 9.9602 22.0832 22.5072 22.9275 23.0592 23.3944 23.7420 24.1747 24.3660 24.9207 25.1085 25.2757 25.5936 25.7758 26.2315 26.4393 26.9910 27.0677 27.2762 27.5966 27.9712 28.2892 28.9414 29.1256 29.4417 29.8244 30.2712 31.0395 31.2315 31.2894 31.7367 31.8862 32.3009 32.7116 32.9212 33.1668 33.4457 33.7637 34.3840 34.8442 35.8333 35.9474 37.8740 38.2478 39.5634 39.9344 46.6615 47.6276 47.7174 48.1226 48.2032 48.2515 48.3676 48.3917 48.4269 48.4605 48.5591 48.5978 48.6982 48.7401 48.7972 48.8414 48.8933 48.9267 49.0555 49.1181 49.2590 49.3851 49.4355 49.5569 50.2269 50.4984 51.0977 52.4410 52.8000 53.2952 53.4108 54.0619 54.2834 55.0738 55.2891 56.0513 67.8802 68.0422 68.6818 69.1581 69.4724 69.6060 69.8968 70.1632 71.0651 73.6258 73.9857 74.1925 74.6243 74.7815 74.9470 75.0990 75.5419 75.7062 687.1280 688.7410 689.4960 693.2286 693.6095 694.9273 695.6183 695.8750 696.8917 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 -0.945450 0.442531 0.450287 0.459019 0.457144 0.455756 -0.935952 0.452259 -0.899776 0.462861 0.458261 0.467463 -0.913824 0.460088 -0.912847 0.465564 -0.909591 0.457420 -0.946297 0.446098 0.451836 -0.898231 0.469764 0.469864 -0.902479 0.470068 0.468166 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 8.9455 0.5575 0.5497 0.5410 0.5429 0.5442 8.9360 0.5477 8.8998 0.5371 0.5417 0.5325 8.9138 0.5399 8.9128 0.5344 8.9096 0.5426 8.9463 0.5539 0.5482 8.8982 0.5302 0.5301 8.9025 0.5299 0.5318 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 -0.9455 0.4425 0.4503 0.4590 0.4571 0.4558 -0.9360 0.4523 -0.8998 0.4629 0.4583 0.4675 -0.9138 0.4601 -0.9128 0.4656 -0.9096 0.4574 -0.9463 0.4461 0.4518 -0.8982 0.4698 0.4699 -0.9025 0.4701 0.4682 1.5904 0.8295 0.8208 0.7737 0.7785 0.8155 1.6142 0.8179 1.6815 0.8125 0.8116 0.7670 1.6307 0.8165 1.6328 0.8065 1.6255 0.7752 1.5949 0.8283 0.8204 1.6905 0.8065 0.7640 1.6802 0.8043 0.7661 1.5904 0.8295 0.8208 0.7737 0.7785 0.8155 1.6142 0.8179 1.6815 0.8125 0.8116 0.7670 1.6307 0.8165 1.6328 0.8065 1.6255 0.7752 1.5949 0.8283 0.8204 1.6905 0.8065 0.7640 1.6802 0.8043 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6953 0.6929 0.1523 0.1350 0.1261 0.7749 0.7712 0.1281 0.6861 0.6953 0.6893 0.1846 0.1222 0.6272 0.7655 0.1784 0.1213 0.6535 0.1712 0.1640 0.6644 0.1402 0.7770 0.6765 0.6905 0.1278 0.6194 0.7621 0.6298 0.7636 0 1 0 2 0 19 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 25 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010597135 -686.522501699366 0.71031 -0.20683 0.50348 0.46557 0.12572 0.59130 -0.68149 0.11860 -0.56288 0.95915 2.43796 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:.5058,-1.5296,-1.2486;.6959,-1.0841,-2.0961;-.3428,-1.1354,-.9697;-2.9126,-2.583,1.2731;.2906,-2.1073,1.7412;1.104,.8551,-2.9339;-.9384,2.0983,.2964;-.2396,2.2268,-.3713;1.2023,2.0598,-1.5518;1.6721,1.4381,-.9413;-.4583,1.752,1.0729;1.7916,2.8126,-1.6611;-.1832,-1.7434,2.4961;-1.1292,-1.7633,2.2224;-2.7558,-1.6968,1.6137;-2.541,-1.1645,.8171;1.054,.0755,-3.5196;1.9724,-.1265,-3.7219;2.2237,.194,.0978;1.6653,-.5028,-.3088;1.7462,.4356,.9142;-1.8897,-.2653,-.5226;-1.5923,.6389,-.2443;-2.4699,-.1312,-1.2787;.5607,.8203,2.2637;.257,-.1086,2.4156;.8948,1.1355,3.109; 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 603.6315579693 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 3.192e-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:.5058,-1.5296,-1.2486;.6959,-1.0841,-2.0961;-.3428,-1.1354,-.9697;-2.9126,-2.583,1.2731;.2906,-2.1073,1.7412;1.104,.8551,-2.9339;-.9384,2.0983,.2964;-.2396,2.2268,-.3713;1.2023,2.0598,-1.5518;1.6721,1.4381,-.9413;-.4583,1.752,1.0729;1.7916,2.8126,-1.6611;-.1832,-1.7434,2.4961;-1.1292,-1.7633,2.2224;-2.7558,-1.6968,1.6137;-2.541,-1.1645,.8171;1.054,.0755,-3.5196;1.9724,-.1265,-3.7219;2.2237,.194,.0978;1.6653,-.5028,-.3088;1.7462,.4356,.9142;-1.8897,-.2653,-.5226;-1.5923,.6389,-.2443;-2.4699,-.1312,-1.2787;.5607,.8203,2.2637;.257,-.1086,2.4156;.8948,1.1355,3.109; 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 1947 GEPOL Volume 1048.4609 GEPOL Surface-area 836.0543 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59140864 603.63155797 -1290.22296661 -2149.31891596 859.09594935 -0.07221740 -1368.86432378 682.27291514 2.00632957 44.999948655017 44.999948655017 89.999897310034 -45.098884573859 -4.022191805156 -49.121076379016 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 -530.3443 -530.2942 -530.2374 -530.1056 -530.0772 -530.0503 -529.9465 -529.8164 -529.7551 -30.5753 -30.3642 -30.3037 -30.1055 -29.9735 -29.8402 -29.7031 -29.5829 -29.3789 -16.2428 -16.1558 -16.0840 -15.9320 -15.8184 -15.7895 -15.6860 -15.6692 -15.4858 -13.3215 -13.0943 -12.7539 -12.4299 -12.3550 -12.2056 -11.9820 -11.8563 -11.4100 -10.1944 -10.1470 -10.0901 -10.0197 -9.9568 -9.9442 -9.8983 -9.8424 -9.6554 2.7167 3.9173 4.3249 4.6801 5.0009 5.2642 6.3627 6.5841 7.2262 7.8964 8.1112 8.5026 9.0144 9.2732 9.3728 9.4625 9.7980 9.9538 22.0890 22.5039 22.9280 23.0596 23.3999 23.7469 24.1761 24.3687 24.9197 25.1120 25.2749 25.5970 25.7759 26.2340 26.4438 26.9947 27.0614 27.2730 27.5986 27.9700 28.2884 28.9435 29.1268 29.4407 29.8205 30.2703 31.0367 31.2272 31.2884 31.7246 31.8824 32.2971 32.7072 32.9254 33.1674 33.4447 33.7661 34.3924 34.8347 35.8271 35.9484 37.8699 38.2529 39.5763 39.9359 46.6587 47.6265 47.7165 48.1225 48.2012 48.2505 48.3683 48.3917 48.4236 48.4612 48.5618 48.5984 48.6999 48.7406 48.7968 48.8416 48.8958 48.9288 49.0565 49.1168 49.2597 49.3845 49.4392 49.5588 50.2199 50.4946 51.1006 52.4414 52.7991 53.3005 53.4106 54.0593 54.2894 55.0744 55.2936 56.0600 67.8726 68.0369 68.6816 69.1511 69.4670 69.6056 69.8922 70.1678 71.0625 73.6139 73.9680 74.1787 74.6070 74.7806 74.9438 75.0967 75.5245 75.6951 687.1258 688.7373 689.4973 693.2329 693.6002 694.9233 695.6171 695.8722 696.8871 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 -0.945449 0.442501 0.450284 0.459035 0.457157 0.455772 -0.935854 0.452245 -0.899773 0.462859 0.458232 0.467490 -0.913783 0.460060 -0.912886 0.465589 -0.909556 0.457395 -0.946169 0.446095 0.451819 -0.898289 0.469748 0.469817 -0.902495 0.470015 0.468141 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 8.9454 0.5575 0.5497 0.5410 0.5428 0.5442 8.9359 0.5478 8.8998 0.5371 0.5418 0.5325 8.9138 0.5399 8.9129 0.5344 8.9096 0.5426 8.9462 0.5539 0.5482 8.8983 0.5303 0.5302 8.9025 0.5300 0.5319 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 -0.9454 0.4425 0.4503 0.4590 0.4572 0.4558 -0.9359 0.4522 -0.8998 0.4629 0.4582 0.4675 -0.9138 0.4601 -0.9129 0.4656 -0.9096 0.4574 -0.9462 0.4461 0.4518 -0.8983 0.4697 0.4698 -0.9025 0.4700 0.4681 1.5903 0.8295 0.8208 0.7737 0.7785 0.8154 1.6144 0.8179 1.6816 0.8124 0.8116 0.7670 1.6308 0.8165 1.6327 0.8064 1.6256 0.7752 1.5951 0.8283 0.8204 1.6903 0.8065 0.7640 1.6801 0.8043 0.7661 1.5903 0.8295 0.8208 0.7737 0.7785 0.8154 1.6144 0.8179 1.6816 0.8124 0.8116 0.7670 1.6308 0.8165 1.6327 0.8064 1.6256 0.7752 1.5951 0.8283 0.8204 1.6903 0.8065 0.7640 1.6801 0.8043 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6953 0.6930 0.1522 0.1351 0.1260 0.7749 0.7711 0.1280 0.6862 0.6953 0.6894 0.1847 0.1222 0.6272 0.7655 0.1784 0.1212 0.6537 0.1712 0.1639 0.6644 0.1401 0.7770 0.6767 0.6906 0.1277 0.6194 0.7621 0.6298 0.7636 0 1 0 2 0 19 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 25 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010595051 -686.522476953454 0.70365 -0.20659 0.49706 0.46825 0.12603 0.59428 -0.67592 0.11868 -0.55724 0.95433 2.42573 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:.5073,-1.5288,-1.2499;.696,-1.0844,-2.0983;-.3415,-1.135,-.9717;-2.913,-2.582,1.2729;.2921,-2.1086,1.7436;1.105,.8567,-2.9357;-.9397,2.0971,.2955;-.2402,2.2262,-.3716;1.2026,2.0597,-1.5509;1.6728,1.4375,-.941;-.4584,1.7512,1.0714;1.7927,2.8121,-1.6598;-.1837,-1.7428,2.4967;-1.129,-1.7651,2.2214;-2.7578,-1.6963,1.6161;-2.5431,-1.16,.8222;1.0534,.0764,-3.5206;1.9716,-.1246,-3.7246;2.2246,.1946,.0984;1.6672,-.503,-.3077;1.7474,.4339,.9155;-1.8907,-.2663,-.5228;-1.5923,.6381,-.2464;-2.4708,-.1339,-1.2791;.5606,.8205,2.2642;.2563,-.1085,2.4159;.8939,1.1362,3.1094; 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 603.5194735337 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 3.193e-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 0.011 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:.5073,-1.5288,-1.2499;.696,-1.0844,-2.0983;-.3415,-1.135,-.9717;-2.913,-2.582,1.2729;.2921,-2.1086,1.7436;1.105,.8567,-2.9357;-.9397,2.0971,.2955;-.2402,2.2262,-.3716;1.2026,2.0597,-1.5509;1.6728,1.4375,-.941;-.4584,1.7512,1.0714;1.7927,2.8121,-1.6598;-.1837,-1.7428,2.4967;-1.129,-1.7651,2.2214;-2.7578,-1.6963,1.6161;-2.5431,-1.16,.8222;1.0534,.0764,-3.5206;1.9716,-.1246,-3.7246;2.2246,.1946,.0984;1.6672,-.503,-.3077;1.7474,.4339,.9155;-1.8907,-.2663,-.5228;-1.5923,.6381,-.2464;-2.4708,-.1339,-1.2791;.5606,.8205,2.2642;.2563,-.1085,2.4159;.8939,1.1362,3.1094; 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 1949 GEPOL Volume 1048.5776 GEPOL Surface-area 836.2652 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59142971 603.51947353 -1290.11090324 -2149.10121097 858.99030773 -0.07214837 -1368.86435229 682.27292258 2.00632959 44.999948781512 44.999948781512 89.999897563024 -45.098648055948 -4.022133798648 -49.120781854596 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 -530.3392 -530.2876 -530.2375 -530.1156 -530.0806 -530.0555 -529.9505 -529.8201 -529.7552 -30.5738 -30.3628 -30.3026 -30.1055 -29.9737 -29.8429 -29.7043 -29.5832 -29.3817 -16.2401 -16.1545 -16.0843 -15.9339 -15.8169 -15.7873 -15.6836 -15.6657 -15.4857 -13.3228 -13.0918 -12.7549 -12.4329 -12.3546 -12.2096 -11.9823 -11.8556 -11.4109 -10.1927 -10.1456 -10.0892 -10.0232 -9.9586 -9.9464 -9.8995 -9.8443 -9.6547 2.7164 3.9162 4.3245 4.6791 5.0007 5.2625 6.3614 6.5829 7.2251 7.8912 8.1062 8.5025 9.0101 9.2659 9.3694 9.4606 9.7993 9.9498 22.0946 22.5071 22.9254 23.0601 23.3988 23.7453 24.1738 24.3677 24.9175 25.1128 25.2737 25.5966 25.7755 26.2305 26.4454 26.9951 27.0600 27.2756 27.5987 27.9726 28.2924 28.9459 29.1225 29.4391 29.8220 30.2613 31.0361 31.2236 31.2864 31.7252 31.8726 32.2929 32.7045 32.9234 33.1682 33.4345 33.7638 34.3877 34.8330 35.8293 35.9415 37.8712 38.2476 39.5590 39.9284 46.6592 47.6281 47.7132 48.1242 48.1993 48.2504 48.3662 48.3925 48.4226 48.4610 48.5642 48.5976 48.6970 48.7377 48.7956 48.8423 48.8969 48.9270 49.0559 49.1158 49.2547 49.3866 49.4343 49.5533 50.2211 50.4931 51.0977 52.4437 52.7982 53.3022 53.4083 54.0626 54.2861 55.0772 55.2945 56.0563 67.8625 68.0283 68.6839 69.1237 69.4583 69.6041 69.8972 70.1648 71.0676 73.5995 73.9615 74.1853 74.6052 74.7615 74.9254 75.0936 75.5045 75.6922 687.1231 688.7337 689.4858 693.2233 693.5929 694.9163 695.6131 695.8657 696.8805 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 -0.945375 0.442463 0.450203 0.459125 0.457220 0.455777 -0.935778 0.452225 -0.899752 0.462824 0.458173 0.467447 -0.913680 0.460109 -0.912900 0.465466 -0.909470 0.457388 -0.945990 0.446122 0.451794 -0.898381 0.469730 0.469726 -0.902570 0.469993 0.468111 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 8.9454 0.5575 0.5498 0.5409 0.5428 0.5442 8.9358 0.5478 8.8998 0.5372 0.5418 0.5326 8.9137 0.5399 8.9129 0.5345 8.9095 0.5426 8.9460 0.5539 0.5482 8.8984 0.5303 0.5303 8.9026 0.5300 0.5319 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 -0.9454 0.4425 0.4502 0.4591 0.4572 0.4558 -0.9358 0.4522 -0.8998 0.4628 0.4582 0.4674 -0.9137 0.4601 -0.9129 0.4655 -0.9095 0.4574 -0.9460 0.4461 0.4518 -0.8984 0.4697 0.4697 -0.9026 0.4700 0.4681 1.5903 0.8295 0.8209 0.7736 0.7784 0.8154 1.6145 0.8179 1.6816 0.8125 0.8116 0.7670 1.6310 0.8165 1.6326 0.8066 1.6258 0.7752 1.5954 0.8283 0.8204 1.6901 0.8065 0.7641 1.6799 0.8043 0.7661 1.5903 0.8295 0.8209 0.7736 0.7784 0.8154 1.6145 0.8179 1.6816 0.8125 0.8116 0.7670 1.6310 0.8165 1.6326 0.8066 1.6258 0.7752 1.5954 0.8283 0.8204 1.6901 0.8065 0.7641 1.6799 0.8043 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6953 0.6933 0.1520 0.1351 0.1259 0.7748 0.7711 0.1279 0.6863 0.6953 0.6896 0.1847 0.1223 0.6273 0.7655 0.1784 0.1211 0.6538 0.1713 0.1638 0.6646 0.1400 0.7770 0.6769 0.6907 0.1277 0.6194 0.7622 0.6297 0.7637 0 1 0 2 0 19 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 25 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010589945 -686.522537201834 0.71046 -0.20538 0.50508 0.46464 0.12464 0.58928 -0.68014 0.11870 -0.56143 0.95789 2.43477 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:.5083,-1.5288,-1.2518;.6971,-1.0835,-2.0997;-.3403,-1.1348,-.973;-2.9151,-2.581,1.2785;.2908,-2.1087,1.7425;1.1044,.8577,-2.9366;-.9402,2.0964,.2943;-.2403,2.225,-.3723;1.2034,2.0591,-1.5502;1.6737,1.4373,-.9401;-.4592,1.7504,1.0705;1.7933,2.8117,-1.6589;-.1833,-1.743,2.4967;-1.1291,-1.7643,2.2231;-2.7586,-1.6941,1.6174;-2.5431,-1.1619,.821;1.0535,.078,-3.5223;1.9721,-.123,-3.7249;2.2254,.1941,.0991;1.6676,-.5033,-.3069;1.7479,.4342,.9158;-1.891,-.2673,-.5238;-1.5938,.6369,-.2451;-2.471,-.134,-1.28;.5598,.8201,2.2643;.2577,-.1093,2.4169;.8935,1.1369,3.109; 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 603.4561936186 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 3.194e-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 0.007 sec Total time needed 0.014 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:.5083,-1.5288,-1.2518;.6971,-1.0835,-2.0997;-.3403,-1.1348,-.973;-2.9151,-2.581,1.2785;.2908,-2.1087,1.7425;1.1044,.8577,-2.9366;-.9402,2.0964,.2943;-.2403,2.225,-.3723;1.2034,2.0591,-1.5502;1.6737,1.4373,-.9401;-.4592,1.7504,1.0705;1.7933,2.8117,-1.6589;-.1833,-1.743,2.4967;-1.1291,-1.7643,2.2231;-2.7586,-1.6941,1.6174;-2.5431,-1.1619,.821;1.0535,.078,-3.5223;1.9721,-.123,-3.7249;2.2254,.1941,.0991;1.6676,-.5033,-.3069;1.7479,.4342,.9158;-1.891,-.2673,-.5238;-1.5938,.6369,-.2451;-2.471,-.134,-1.28;.5598,.8201,2.2643;.2577,-.1093,2.4169;.8935,1.1369,3.109; 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 1949 GEPOL Volume 1048.6395 GEPOL Surface-area 836.4503 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59138820 603.45619362 -1290.04758182 -2148.97422858 858.92664677 -0.07216805 -1368.86433543 682.27294723 2.00632949 44.999948781590 44.999948781590 89.999897563179 -45.098685547279 -4.022103384501 -49.120788931780 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 -530.3408 -530.2948 -530.2364 -530.1134 -530.0804 -530.0521 -529.9516 -529.8146 -529.7524 -30.5738 -30.3639 -30.3024 -30.1058 -29.9739 -29.8418 -29.7055 -29.5834 -29.3809 -16.2397 -16.1549 -16.0843 -15.9338 -15.8177 -15.7871 -15.6816 -15.6656 -15.4848 -13.3233 -13.0898 -12.7549 -12.4324 -12.3555 -12.2090 -11.9825 -11.8565 -11.4118 -10.1932 -10.1458 -10.0903 -10.0232 -9.9578 -9.9463 -9.8994 -9.8436 -9.6540 2.7157 3.9157 4.3245 4.6792 4.9997 5.2615 6.3605 6.5826 7.2229 7.8932 8.1046 8.5010 9.0082 9.2660 9.3658 9.4588 9.7989 9.9498 22.0978 22.5067 22.9253 23.0604 23.3991 23.7470 24.1751 24.3682 24.9184 25.1149 25.2748 25.5980 25.7769 26.2322 26.4460 26.9969 27.0562 27.2741 27.6026 27.9717 28.2950 28.9456 29.1206 29.4373 29.8209 30.2629 31.0355 31.2209 31.2816 31.7209 31.8718 32.2892 32.6995 32.9222 33.1660 33.4384 33.7592 34.3872 34.8291 35.8219 35.9423 37.8700 38.2492 39.5622 39.9316 46.6580 47.6247 47.7122 48.1235 48.1985 48.2495 48.3668 48.3909 48.4228 48.4615 48.5649 48.5975 48.6975 48.7384 48.7965 48.8426 48.8975 48.9275 49.0567 49.1144 49.2551 49.3853 49.4363 49.5536 50.2175 50.4954 51.0982 52.4434 52.7995 53.3017 53.4068 54.0633 54.2889 55.0771 55.2975 56.0557 67.8618 68.0244 68.6753 69.1326 69.4541 69.6024 69.9002 70.1609 71.0585 73.6027 73.9604 74.1789 74.6039 74.7519 74.9129 75.0893 75.5200 75.6880 687.1239 688.7323 689.4850 693.2245 693.5868 694.9145 695.6101 695.8631 696.8766 -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 -0.945310 0.442435 0.450123 0.459083 0.457264 0.455736 -0.935739 0.452215 -0.899760 0.462824 0.458125 0.467444 -0.913566 0.460052 -0.912931 0.465473 -0.909416 0.457388 -0.945825 0.446128 0.451754 -0.898383 0.469709 0.469712 -0.902614 0.469980 0.468099 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 8.9453 0.5576 0.5499 0.5409 0.5427 0.5443 8.9357 0.5478 8.8998 0.5372 0.5419 0.5326 8.9136 0.5399 8.9129 0.5345 8.9094 0.5426 8.9458 0.5539 0.5482 8.8984 0.5303 0.5303 8.9026 0.5300 0.5319 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 -0.9453 0.4424 0.4501 0.4591 0.4573 0.4557 -0.9357 0.4522 -0.8998 0.4628 0.4581 0.4674 -0.9136 0.4601 -0.9129 0.4655 -0.9094 0.4574 -0.9458 0.4461 0.4518 -0.8984 0.4697 0.4697 -0.9026 0.4700 0.4681 1.5903 0.8296 0.8209 0.7737 0.7784 0.8154 1.6146 0.8179 1.6816 0.8124 0.8117 0.7670 1.6311 0.8165 1.6325 0.8066 1.6258 0.7752 1.5956 0.8282 0.8204 1.6900 0.8065 0.7641 1.6798 0.8043 0.7661 1.5903 0.8296 0.8209 0.7737 0.7784 0.8154 1.6146 0.8179 1.6816 0.8124 0.8117 0.7670 1.6311 0.8165 1.6325 0.8066 1.6258 0.7752 1.5956 0.8282 0.8204 1.6900 0.8065 0.7641 1.6798 0.8043 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6954 0.6935 0.1518 0.1350 0.1258 0.7748 0.7711 0.1278 0.6864 0.6953 0.6897 0.1846 0.1223 0.6273 0.7655 0.1784 0.1210 0.6539 0.1713 0.1637 0.6646 0.1400 0.7770 0.6770 0.6907 0.1276 0.6195 0.7622 0.6297 0.7637 0 1 0 2 0 19 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 25 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010587494 -686.522519087638 0.70878 -0.20477 0.50400 0.46365 0.12441 0.58805 -0.67238 0.11901 -0.55337 0.95186 2.41944 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:.5095,-1.5288,-1.2537;.6992,-1.0814,-2.1004;-.34,-1.1365,-.9752;-2.9183,-2.5787,1.2817;.2906,-2.1067,1.7417;1.1046,.8585,-2.937;-.9407,2.0951,.2929;-.2401,2.2235,-.3732;1.2047,2.0587,-1.5495;1.6745,1.4365,-.9395;-.4606,1.7501,1.07;1.7941,2.8119,-1.6561;-.1823,-1.7437,2.4976;-1.1284,-1.7632,2.2251;-2.7585,-1.6924,1.6201;-2.544,-1.1611,.8231;1.0537,.08,-3.5241;1.9723,-.1208,-3.727;2.2265,.1937,.1004;1.6694,-.503,-.3079;1.7468,.4343,.9157;-1.8915,-.2691,-.524;-1.5927,.6356,-.2489;-2.4738,-.1374,-1.2789;.5587,.8199,2.2647;.2545,-.1088,2.4166;.8953,1.1346,3.1092; 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 603.3654090778 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 3.194e-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 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.5095,-1.5288,-1.2537;.6992,-1.0814,-2.1004;-.34,-1.1365,-.9752;-2.9183,-2.5787,1.2817;.2906,-2.1067,1.7417;1.1046,.8585,-2.937;-.9407,2.0951,.2929;-.2401,2.2235,-.3732;1.2047,2.0587,-1.5495;1.6745,1.4365,-.9395;-.4606,1.7501,1.07;1.7941,2.8119,-1.6561;-.1823,-1.7437,2.4976;-1.1284,-1.7632,2.2251;-2.7585,-1.6924,1.6201;-2.544,-1.1611,.8231;1.0537,.08,-3.5241;1.9723,-.1208,-3.727;2.2265,.1937,.1004;1.6694,-.503,-.3079;1.7468,.4343,.9157;-1.8915,-.2691,-.524;-1.5927,.6356,-.2489;-2.4738,-.1374,-1.2789;.5587,.8199,2.2647;.2545,-.1088,2.4166;.8953,1.1346,3.1092; 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 1951 GEPOL Volume 1048.6773 GEPOL Surface-area 836.5794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59137178 603.36540908 -1289.95678086 -2148.78648043 858.82969957 -0.07221533 -1368.86449775 682.27312596 2.00632920 44.999947858714 44.999947858714 89.999895717427 -45.098634937821 -4.022057884723 -49.120692822545 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 -530.3357 -530.2902 -530.2379 -530.1137 -530.0826 -530.0548 -529.9521 -529.8201 -529.7562 -30.5732 -30.3641 -30.3019 -30.1067 -29.9743 -29.8426 -29.7075 -29.5835 -29.3823 -16.2389 -16.1528 -16.0830 -15.9361 -15.8186 -15.7884 -15.6839 -15.6667 -15.4846 -13.3219 -13.0877 -12.7557 -12.4311 -12.3570 -12.2084 -11.9832 -11.8586 -11.4131 -10.1920 -10.1449 -10.0894 -10.0231 -9.9590 -9.9473 -9.9006 -9.8448 -9.6570 2.7144 3.9151 4.3240 4.6794 5.0004 5.2602 6.3586 6.5813 7.2204 7.8947 8.1044 8.5006 9.0083 9.2624 9.3627 9.4549 9.7976 9.9492 22.1000 22.5085 22.9298 23.0626 23.4017 23.7499 24.1795 24.3691 24.9177 25.1162 25.2740 25.5980 25.7759 26.2352 26.4461 26.9981 27.0546 27.2704 27.5991 27.9658 28.2905 28.9466 29.1197 29.4329 29.8204 30.2597 31.0357 31.2172 31.2809 31.7191 31.8715 32.2885 32.6942 32.9254 33.1649 33.4391 33.7629 34.3897 34.8242 35.8224 35.9400 37.8678 38.2527 39.5695 39.9323 46.6571 47.6265 47.7121 48.1237 48.1981 48.2503 48.3645 48.3938 48.4218 48.4605 48.5648 48.5973 48.6994 48.7386 48.7943 48.8412 48.8961 48.9281 49.0573 49.1148 49.2580 49.3837 49.4388 49.5555 50.2157 50.4920 51.0961 52.4453 52.7940 53.3078 53.4092 54.0628 54.2924 55.0768 55.2972 56.0611 67.8603 68.0237 68.6762 69.1358 69.4465 69.6045 69.8861 70.1566 71.0475 73.5998 73.9556 74.1783 74.6052 74.7493 74.9114 75.0782 75.5037 75.6962 687.1222 688.7296 689.4846 693.2259 693.5866 694.9080 695.6109 695.8569 696.8697 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 -0.945245 0.442423 0.450072 0.459084 0.457248 0.455755 -0.935692 0.452230 -0.899689 0.462780 0.458088 0.467440 -0.913559 0.460069 -0.912919 0.465405 -0.909423 0.457392 -0.945780 0.446129 0.451755 -0.898373 0.469700 0.469664 -0.902598 0.469914 0.468132 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 8.9452 0.5576 0.5499 0.5409 0.5428 0.5442 8.9357 0.5478 8.8997 0.5372 0.5419 0.5326 8.9136 0.5399 8.9129 0.5346 8.9094 0.5426 8.9458 0.5539 0.5482 8.8984 0.5303 0.5303 8.9026 0.5301 0.5319 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 -0.9452 0.4424 0.4501 0.4591 0.4572 0.4558 -0.9357 0.4522 -0.8997 0.4628 0.4581 0.4674 -0.9136 0.4601 -0.9129 0.4654 -0.9094 0.4574 -0.9458 0.4461 0.4518 -0.8984 0.4697 0.4697 -0.9026 0.4699 0.4681 1.5903 0.8296 0.8210 0.7736 0.7784 0.8153 1.6146 0.8179 1.6816 0.8125 0.8117 0.7670 1.6311 0.8165 1.6325 0.8067 1.6258 0.7752 1.5956 0.8282 0.8205 1.6900 0.8065 0.7641 1.6798 0.8044 0.7661 1.5903 0.8296 0.8210 0.7736 0.7784 0.8153 1.6146 0.8179 1.6816 0.8125 0.8117 0.7670 1.6311 0.8165 1.6325 0.8067 1.6258 0.7752 1.5956 0.8282 0.8205 1.6900 0.8065 0.7641 1.6798 0.8044 0.7661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6954 0.6936 0.1517 0.1350 0.1257 0.7748 0.7711 0.1278 0.6865 0.6952 0.6898 0.1846 0.1224 0.6273 0.7655 0.1784 0.1209 0.6540 0.1713 0.1635 0.6647 0.1400 0.7770 0.6772 0.6907 0.1277 0.6195 0.7623 0.6298 0.7637 0 1 0 2 0 19 1 16 2 21 3 14 4 12 5 8 5 16 6 7 6 10 6 22 7 8 8 9 8 11 9 18 10 24 12 13 12 25 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010585168 -686.522529457648 0.70173 -0.20461 0.49712 0.46650 0.12471 0.59121 -0.67418 0.11894 -0.55525 0.95129 2.41799 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:.5095,-1.5288,-1.2537;.6992,-1.0814,-2.1004;-.34,-1.1365,-.9752;-2.9183,-2.5787,1.2817;.2906,-2.1067,1.7417;1.1046,.8585,-2.937;-.9407,2.0951,.2929;-.2401,2.2235,-.3732;1.2047,2.0587,-1.5495;1.6745,1.4365,-.9395;-.4606,1.7501,1.07;1.7941,2.8119,-1.6561;-.1823,-1.7437,2.4976;-1.1284,-1.7632,2.2251;-2.7585,-1.6924,1.6201;-2.544,-1.1611,.8231;1.0537,.08,-3.5241;1.9723,-.1208,-3.727;2.2265,.1937,.1004;1.6694,-.503,-.3079;1.7468,.4343,.9157;-1.8915,-.2691,-.524;-1.5927,.6356,-.2489;-2.4738,-.1374,-1.2789;.5587,.8199,2.2647;.2545,-.1088,2.4166;.8953,1.1346,3.1092; 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 603.3654090778 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 3.194e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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:.5095,-1.5288,-1.2537;.6992,-1.0814,-2.1004;-.34,-1.1365,-.9752;-2.9183,-2.5787,1.2817;.2906,-2.1067,1.7417;1.1046,.8585,-2.937;-.9407,2.0951,.2929;-.2401,2.2235,-.3732;1.2047,2.0587,-1.5495;1.6745,1.4365,-.9395;-.4606,1.7501,1.07;1.7941,2.8119,-1.6561;-.1823,-1.7437,2.4976;-1.1284,-1.7632,2.2251;-2.7585,-1.6924,1.6201;-2.544,-1.1611,.8231;1.0537,.08,-3.5241;1.9723,-.1208,-3.727;2.2265,.1937,.1004;1.6694,-.503,-.3079;1.7468,.4343,.9157;-1.8915,-.2691,-.524;-1.5927,.6356,-.2489;-2.4738,-.1374,-1.2789;.5587,.8199,2.2647;.2545,-.1088,2.4166;.8953,1.1346,3.1092; 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 1951 GEPOL Volume 1048.6773 GEPOL Surface-area 836.5794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59137196 603.36540908 -1289.95678104 -2148.78681112 858.83003008 -0.07220645 -1368.86463685 682.27326489 2.00632900 44.999947852204 44.999947852204 89.999895704408 -45.098666894044 -4.022057819401 -49.120724713445 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 -530.3423 -530.2931 -530.2360 -530.1129 -530.0762 -530.0543 -529.9508 -529.8193 -529.7557 -30.5734 -30.3641 -30.3023 -30.1058 -29.9742 -29.8424 -29.7064 -29.5836 -29.3823 -16.2391 -16.1537 -16.0827 -15.9354 -15.8180 -15.7882 -15.6837 -15.6667 -15.4845 -13.3215 -13.0882 -12.7556 -12.4309 -12.3570 -12.2082 -11.9832 -11.8582 -11.4129 -10.1929 -10.1453 -10.0898 -10.0227 -9.9583 -9.9462 -9.9004 -9.8447 -9.6568 2.7145 3.9152 4.3241 4.6793 5.0004 5.2604 6.3586 6.5813 7.2202 7.8950 8.1044 8.5008 9.0083 9.2626 9.3628 9.4548 9.7973 9.9496 22.1001 22.5085 22.9299 23.0628 23.4019 23.7502 24.1796 24.3691 24.9179 25.1164 25.2742 25.5981 25.7761 26.2360 26.4464 26.9983 27.0550 27.2708 27.5990 27.9658 28.2906 28.9466 29.1199 29.4330 29.8205 30.2597 31.0351 31.2170 31.2805 31.7194 31.8717 32.2888 32.6946 32.9250 33.1643 33.4398 33.7629 34.3895 34.8242 35.8227 35.9402 37.8680 38.2528 39.5698 39.9321 46.6570 47.6268 47.7126 48.1231 48.1981 48.2498 48.3652 48.3932 48.4218 48.4608 48.5647 48.5975 48.6998 48.7389 48.7946 48.8413 48.8964 48.9282 49.0574 49.1154 49.2582 49.3845 49.4390 49.5557 50.2158 50.4922 51.0964 52.4452 52.7938 53.3073 53.4095 54.0631 54.2924 55.0769 55.2972 56.0608 67.8606 68.0239 68.6759 69.1368 69.4467 69.6043 69.8864 70.1560 71.0473 73.5998 73.9558 74.1784 74.6053 74.7496 74.9116 75.0784 75.5039 75.6961 687.1228 688.7292 689.4848 693.2266 693.5868 694.9096 695.6098 695.8575 696.8695 -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 -0.945197 0.442384 0.450045 0.459077 0.457233 0.455765 -0.935663 0.452234 -0.899704 0.462774 0.458071 0.467442 -0.913532 0.460072 -0.912867 0.465347 -0.909396 0.457389 -0.945738 0.446125 0.451729 -0.898389 0.469688 0.469672 -0.902580 0.469899 0.468119 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 8.9452 0.5576 0.5500 0.5409 0.5428 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