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:1.4575,1.5644,.9825;1.1072,.8223,1.5329;2.0985,2.0253,1.5324;-2.9803,.7966,2.091;-2.2642,-.6908,.1267;1.5461,-2.2199,-.695;.3063,-.4393,2.3869;-.6052,-.1054,2.2986;-1.0696,2.5131,.1672;-1.0654,2.0478,-.6898;.3363,-1.1771,1.7488;-.1703,2.3562,.5107;-2.0314,-1.2127,-.6626;-1.6304,-.5542,-1.2643;-2.223,.4938,1.5804;-1.8801,1.2872,1.106;2.3331,-2.0379,-1.2537;3.065,-1.9851,-.63;-.7902,.8138,-2.0764;-.9512,1.057,-2.9936;.1941,.7304,-1.9847;.1584,-2.3731,.353;-.6621,-1.999,-.0586;-.0622,-3.2754,.603;1.8391,.6444,-1.6391;1.8177,.9808,-.7243;2.037,-.3127,-1.5501; 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 615.3062808163 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 3.250e-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 0.011 sec Total time needed 0.024 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:1.4575,1.5644,.9825;1.1072,.8223,1.5329;2.0985,2.0253,1.5324;-2.9803,.7966,2.091;-2.2642,-.6908,.1267;1.5461,-2.2199,-.695;.3063,-.4393,2.3869;-.6052,-.1054,2.2986;-1.0696,2.5131,.1672;-1.0654,2.0478,-.6898;.3363,-1.1771,1.7488;-.1703,2.3562,.5107;-2.0314,-1.2127,-.6626;-1.6304,-.5542,-1.2643;-2.223,.4938,1.5804;-1.8801,1.2872,1.106;2.3331,-2.0379,-1.2537;3.065,-1.9851,-.63;-.7902,.8138,-2.0764;-.9512,1.057,-2.9936;.1941,.7304,-1.9847;.1584,-2.3731,.353;-.6621,-1.999,-.0586;-.0622,-3.2754,.603;1.8391,.6444,-1.6391;1.8177,.9808,-.7243;2.037,-.3127,-1.5501; 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 1942 GEPOL Volume 1040.3313 GEPOL Surface-area 813.5346 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -686.59845588 615.30628082 -1301.90473670 -2172.92468437 871.01994767 -0.06282815 -1368.85303522 682.25457933 2.00636694 45.000091054682 45.000091054682 90.000182109365 -45.097787586970 -4.025010914751 -49.122798501720 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 -530.3302 -530.2422 -530.2367 -530.2049 -530.0331 -529.9152 -529.9079 -529.9035 -529.7826 -30.5583 -30.3238 -30.2142 -30.1877 -29.9784 -29.7743 -29.7119 -29.5315 -29.3987 -16.1709 -16.1101 -16.0830 -16.0504 -15.8655 -15.7461 -15.6719 -15.6458 -15.5810 -13.5290 -13.0921 -12.7880 -12.5906 -12.4163 -11.9496 -11.9068 -11.7738 -11.2208 -10.1747 -10.1339 -10.1146 -10.0990 -9.8898 -9.8840 -9.8783 -9.8471 -9.7771 2.8264 4.1054 4.3037 4.4435 5.0445 6.4342 6.4871 6.5537 6.7158 8.2858 8.6028 8.6455 8.8424 9.2325 9.4845 9.5765 9.9698 10.0132 22.2467 22.6808 22.9903 23.1769 23.5086 23.6808 24.2135 24.2633 24.4847 25.0155 25.1963 25.5295 25.8333 26.3194 26.5954 26.8552 27.1234 27.3057 27.7022 28.2446 28.7418 29.2954 29.3573 29.8099 30.1549 30.3963 30.8221 31.0666 31.3400 31.6469 32.1231 32.5446 33.0256 33.2001 33.4440 33.7902 33.9773 34.3054 35.0328 35.4821 37.5503 38.4129 38.8429 39.0661 40.4587 46.0416 47.6154 47.9849 48.2097 48.2217 48.3144 48.3632 48.4511 48.5089 48.5673 48.6110 48.6285 48.6702 48.6925 48.7741 48.8329 48.9377 48.9525 49.0336 49.1078 49.2138 49.2781 49.3940 50.0243 50.6222 50.8676 52.1007 52.8766 53.3743 53.3970 53.6933 54.4127 54.5369 54.6967 55.3566 55.7970 67.8533 68.5104 68.9765 69.1615 69.6790 69.7222 70.0861 70.1803 70.9486 74.0550 74.1900 74.3803 74.6107 74.7397 74.8596 75.2978 75.5805 75.6723 686.4081 689.0471 691.7962 692.4281 693.9625 695.1227 695.4336 696.1586 696.4631 -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 -0.900598 0.464693 0.467289 0.467559 0.452458 0.463840 -0.936915 0.451761 -0.935192 0.451567 0.453970 0.451972 -0.939227 0.457828 -0.900581 0.462138 -0.914559 0.457105 -0.903761 0.466524 0.466677 -0.898696 0.469525 0.469412 -0.949186 0.452947 0.451448 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 8.9006 0.5353 0.5327 0.5324 0.5475 0.5362 8.9369 0.5482 8.9352 0.5484 0.5460 0.5480 8.9392 0.5422 8.9006 0.5379 8.9146 0.5429 8.9038 0.5335 0.5333 8.8987 0.5305 0.5306 8.9492 0.5471 0.5486 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 -0.9006 0.4647 0.4673 0.4676 0.4525 0.4638 -0.9369 0.4518 -0.9352 0.4516 0.4540 0.4520 -0.9392 0.4578 -0.9006 0.4621 -0.9146 0.4571 -0.9038 0.4665 0.4667 -0.8987 0.4695 0.4694 -0.9492 0.4529 0.4514 1.6787 0.8110 0.7668 0.7671 0.8166 0.8088 1.6091 0.8174 1.6089 0.8177 0.8161 0.8172 1.6094 0.8137 1.6771 0.8125 1.6273 0.7752 1.6774 0.7674 0.8094 1.6903 0.8067 0.7642 1.5933 0.8168 0.8248 1.6787 0.8110 0.7668 0.7671 0.8166 0.8088 1.6091 0.8174 1.6089 0.8177 0.8161 0.8172 1.6094 0.8137 1.6771 0.8125 1.6273 0.7752 1.6774 0.7674 0.8094 1.6903 0.8067 0.7642 1.5933 0.8168 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 0.6340 0.7647 0.1203 0.1225 0.1738 0.7646 0.6983 0.1179 0.6668 0.1404 0.6982 0.6925 0.1191 0.6981 0.6976 0.1691 0.1203 0.1249 0.6834 0.1827 0.1307 0.6395 0.7761 0.1550 0.7652 0.6225 0.1834 0.6205 0.7628 0.6926 0.6706 0 1 0 2 0 11 0 25 1 6 3 14 4 12 4 14 5 16 5 21 6 7 6 10 7 14 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010759551 -686.525485887133 -0.02484 -0.04913 -0.07397 -0.12393 -0.11716 -0.24110 1.06823 0.07806 1.14629 1.17370 2.98331 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:1.456,1.5637,.9819;1.1047,.822,1.5321;2.0966,2.0239,1.5325;-2.9813,.7969,2.0883;-2.2635,-.6892,.1256;1.5462,-2.2195,-.6938;.3061,-.4369,2.387;-.607,-.1073,2.2998;-1.0709,2.5099,.1675;-1.0643,2.0485,-.6914;.3348,-1.1789,1.7533;-.1705,2.3558,.5086;-2.0273,-1.2127,-.6616;-1.6303,-.5525,-1.2643;-2.2225,.494,1.5802;-1.8808,1.2865,1.1034;2.3276,-2.0346,-1.258;3.0643,-1.9939,-.64;-.7896,.8145,-2.076;-.952,1.0581,-2.9925;.1945,.7297,-1.9848;.1612,-2.3716,.3551;-.6606,-1.998,-.0552;-.0591,-3.274,.6068;1.8379,.6456,-1.6376;1.822,.9812,-.722;2.0386,-.3104,-1.5474; 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 615.6119714927 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 3.244e-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 0.011 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:1.456,1.5637,.9819;1.1047,.822,1.5321;2.0966,2.0239,1.5325;-2.9813,.7969,2.0883;-2.2635,-.6892,.1256;1.5462,-2.2195,-.6938;.3061,-.4369,2.387;-.607,-.1073,2.2998;-1.0709,2.5099,.1675;-1.0643,2.0485,-.6914;.3348,-1.1789,1.7533;-.1705,2.3558,.5086;-2.0273,-1.2127,-.6616;-1.6303,-.5525,-1.2643;-2.2225,.494,1.5802;-1.8808,1.2865,1.1034;2.3276,-2.0346,-1.258;3.0643,-1.9939,-.64;-.7896,.8145,-2.076;-.952,1.0581,-2.9925;.1945,.7297,-1.9848;.1612,-2.3716,.3551;-.6606,-1.998,-.0552;-.0591,-3.274,.6068;1.8379,.6456,-1.6376;1.822,.9812,-.722;2.0386,-.3104,-1.5474; 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 1940 GEPOL Volume 1039.6776 GEPOL Surface-area 812.7880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59855938 615.61197149 -1302.21053087 -2173.56286795 871.35233708 -0.06258647 -1368.86190682 682.26334745 2.00635416 45.000094139070 45.000094139070 90.000188278139 -45.098944793703 -4.025274910492 -49.124219704195 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 -530.3310 -530.2354 -530.2301 -530.2011 -530.0264 -529.9160 -529.9094 -529.9049 -529.7807 -30.5598 -30.3243 -30.2152 -30.1887 -29.9839 -29.7765 -29.7130 -29.5319 -29.3984 -16.1691 -16.1072 -16.0835 -16.0527 -15.8671 -15.7401 -15.6673 -15.6433 -15.5790 -13.5346 -13.0981 -12.7917 -12.5882 -12.4246 -11.9514 -11.9057 -11.7790 -11.2176 -10.1726 -10.1313 -10.1117 -10.0984 -9.8897 -9.8851 -9.8781 -9.8478 -9.7765 2.8340 4.1112 4.3083 4.4487 5.0475 6.4403 6.4888 6.5566 6.7242 8.2941 8.6079 8.6624 8.8463 9.2464 9.4885 9.5909 9.9841 10.0286 22.2243 22.6750 22.9824 23.1729 23.4979 23.6700 24.2084 24.2586 24.4809 25.0056 25.2006 25.5243 25.8327 26.3301 26.5882 26.8597 27.1331 27.3037 27.7085 28.2559 28.7679 29.3137 29.3725 29.8216 30.1646 30.4018 30.8279 31.0799 31.3424 31.6565 32.1458 32.5639 33.0187 33.1965 33.4355 33.8125 34.0059 34.3183 35.0378 35.4787 37.5389 38.4082 38.8217 39.0577 40.4378 46.0513 47.6192 47.9884 48.2070 48.2228 48.3068 48.3624 48.4508 48.5088 48.5661 48.6085 48.6227 48.6705 48.6902 48.7681 48.8318 48.9360 48.9554 49.0344 49.1138 49.2061 49.2685 49.3850 50.0276 50.6250 50.8794 52.0952 52.8756 53.3733 53.4002 53.6877 54.4013 54.5346 54.6927 55.3489 55.7913 67.8712 68.5463 69.0053 69.1693 69.6980 69.7447 70.0960 70.1970 70.9733 74.0563 74.2416 74.3831 74.6063 74.7885 74.8687 75.3176 75.6195 75.7337 686.4202 689.0610 691.7989 692.4407 693.9918 695.1433 695.4603 696.1722 696.4840 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 -0.900694 0.464781 0.467176 0.467418 0.452458 0.463911 -0.936865 0.451826 -0.935185 0.451687 0.453982 0.452028 -0.939148 0.457860 -0.900835 0.462293 -0.914550 0.457097 -0.903828 0.466507 0.466798 -0.898758 0.469640 0.469374 -0.949509 0.452914 0.451623 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 8.9007 0.5352 0.5328 0.5326 0.5475 0.5361 8.9369 0.5482 8.9352 0.5483 0.5460 0.5480 8.9391 0.5421 8.9008 0.5377 8.9146 0.5429 8.9038 0.5335 0.5332 8.8988 0.5304 0.5306 8.9495 0.5471 0.5484 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 -0.9007 0.4648 0.4672 0.4674 0.4525 0.4639 -0.9369 0.4518 -0.9352 0.4517 0.4540 0.4520 -0.9391 0.4579 -0.9008 0.4623 -0.9146 0.4571 -0.9038 0.4665 0.4668 -0.8988 0.4696 0.4694 -0.9495 0.4529 0.4516 1.6787 0.8110 0.7668 0.7672 0.8165 0.8087 1.6093 0.8173 1.6091 0.8176 0.8160 0.8171 1.6096 0.8136 1.6768 0.8124 1.6273 0.7752 1.6774 0.7674 0.8094 1.6903 0.8066 0.7643 1.5931 0.8168 0.8246 1.6787 0.8110 0.7668 0.7672 0.8165 0.8087 1.6093 0.8173 1.6091 0.8176 0.8160 0.8171 1.6096 0.8136 1.6768 0.8124 1.6273 0.7752 1.6774 0.7674 0.8094 1.6903 0.8066 0.7643 1.5931 0.8168 0.8246 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6336 0.7648 0.1203 0.1228 0.1742 0.7647 0.6983 0.1180 0.6667 0.1406 0.6981 0.6923 0.1192 0.6978 0.6975 0.1696 0.1205 0.1251 0.6834 0.1829 0.1308 0.6389 0.7762 0.1552 0.7652 0.6223 0.1836 0.6201 0.7628 0.6925 0.6702 0 1 0 2 0 11 0 25 1 6 3 14 4 12 4 14 5 16 5 21 6 7 6 10 7 14 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010764800 -686.525501305766 -0.02072 -0.04916 -0.06988 -0.13726 -0.11770 -0.25496 1.06707 0.07675 1.14382 1.17397 2.98399 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:1.456,1.5637,.9819;1.1047,.822,1.5321;2.0966,2.0239,1.5325;-2.9813,.7969,2.0883;-2.2635,-.6892,.1256;1.5462,-2.2195,-.6938;.3061,-.4369,2.387;-.607,-.1073,2.2998;-1.0709,2.5099,.1675;-1.0643,2.0485,-.6914;.3348,-1.1789,1.7533;-.1705,2.3558,.5086;-2.0273,-1.2127,-.6616;-1.6303,-.5525,-1.2643;-2.2225,.494,1.5802;-1.8808,1.2865,1.1034;2.3276,-2.0346,-1.258;3.0643,-1.9939,-.64;-.7896,.8145,-2.076;-.952,1.0581,-2.9925;.1945,.7297,-1.9848;.1612,-2.3716,.3551;-.6606,-1.998,-.0552;-.0591,-3.274,.6068;1.8379,.6456,-1.6376;1.822,.9812,-.722;2.0386,-.3104,-1.5474; 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 615.6119714927 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 3.244e-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:1.456,1.5637,.9819;1.1047,.822,1.5321;2.0966,2.0239,1.5325;-2.9813,.7969,2.0883;-2.2635,-.6892,.1256;1.5462,-2.2195,-.6938;.3061,-.4369,2.387;-.607,-.1073,2.2998;-1.0709,2.5099,.1675;-1.0643,2.0485,-.6914;.3348,-1.1789,1.7533;-.1705,2.3558,.5086;-2.0273,-1.2127,-.6616;-1.6303,-.5525,-1.2643;-2.2225,.494,1.5802;-1.8808,1.2865,1.1034;2.3276,-2.0346,-1.258;3.0643,-1.9939,-.64;-.7896,.8145,-2.076;-.952,1.0581,-2.9925;.1945,.7297,-1.9848;.1612,-2.3716,.3551;-.6606,-1.998,-.0552;-.0591,-3.274,.6068;1.8379,.6456,-1.6376;1.822,.9812,-.722;2.0386,-.3104,-1.5474; 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 1940 GEPOL Volume 1039.6776 GEPOL Surface-area 812.7880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59854163 615.61197149 -1302.21051312 -2173.56188967 871.35137655 -0.06258715 -1368.86087327 682.26233165 2.00635563 45.000094134054 45.000094134054 90.000188268108 -45.098914292992 -4.025273510002 -49.124187802994 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 -530.3347 -530.2357 -530.2307 -530.1998 -530.0229 -529.9128 -529.9082 -529.9046 -529.7795 -30.5600 -30.3247 -30.2149 -30.1886 -29.9829 -29.7759 -29.7127 -29.5314 -29.3978 -16.1693 -16.1081 -16.0836 -16.0525 -15.8658 -15.7397 -15.6669 -15.6431 -15.5786 -13.5346 -13.0984 -12.7916 -12.5883 -12.4241 -11.9512 -11.9055 -11.7787 -11.2174 -10.1736 -10.1312 -10.1116 -10.0979 -9.8887 -9.8846 -9.8776 -9.8474 -9.7760 2.8339 4.1113 4.3084 4.4489 5.0478 6.4405 6.4886 6.5566 6.7248 8.2942 8.6081 8.6624 8.8465 9.2465 9.4886 9.5908 9.9844 10.0286 22.2242 22.6751 22.9824 23.1731 23.4981 23.6701 24.2083 24.2586 24.4809 25.0056 25.2006 25.5245 25.8329 26.3305 26.5883 26.8599 27.1333 27.3037 27.7086 28.2560 28.7680 29.3139 29.3726 29.8217 30.1648 30.4021 30.8278 31.0800 31.3425 31.6566 32.1466 32.5638 33.0185 33.1968 33.4354 33.8128 34.0063 34.3183 35.0378 35.4789 37.5392 38.4084 38.8219 39.0579 40.4379 46.0514 47.6196 47.9885 48.2068 48.2229 48.3069 48.3627 48.4511 48.5080 48.5663 48.6087 48.6229 48.6704 48.6903 48.7686 48.8326 48.9360 48.9555 49.0348 49.1141 49.2061 49.2689 49.3856 50.0280 50.6252 50.8798 52.0953 52.8754 53.3735 53.4002 53.6877 54.4012 54.5346 54.6929 55.3489 55.7916 67.8715 68.5471 69.0057 69.1693 69.6981 69.7446 70.0957 70.1972 70.9735 74.0566 74.2417 74.3832 74.6063 74.7884 74.8689 75.3176 75.6195 75.7334 686.4206 689.0618 691.7993 692.4407 693.9935 695.1442 695.4608 696.1719 696.4850 -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 -0.900709 0.464791 0.467174 0.467414 0.452452 0.463901 -0.936853 0.451823 -0.935140 0.451671 0.453984 0.452015 -0.939130 0.457850 -0.900852 0.462299 -0.914500 0.457087 -0.903811 0.466507 0.466793 -0.898823 0.469653 0.469392 -0.949497 0.452896 0.451613 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 8.9007 0.5352 0.5328 0.5326 0.5475 0.5361 8.9369 0.5482 8.9351 0.5483 0.5460 0.5480 8.9391 0.5421 8.9009 0.5377 8.9145 0.5429 8.9038 0.5335 0.5332 8.8988 0.5303 0.5306 8.9495 0.5471 0.5484 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 -0.9007 0.4648 0.4672 0.4674 0.4525 0.4639 -0.9369 0.4518 -0.9351 0.4517 0.4540 0.4520 -0.9391 0.4579 -0.9009 0.4623 -0.9145 0.4571 -0.9038 0.4665 0.4668 -0.8988 0.4697 0.4694 -0.9495 0.4529 0.4516 1.6787 0.8110 0.7668 0.7672 0.8165 0.8087 1.6093 0.8173 1.6092 0.8176 0.8160 0.8171 1.6096 0.8136 1.6768 0.8124 1.6274 0.7752 1.6774 0.7675 0.8094 1.6903 0.8066 0.7643 1.5931 0.8168 0.8246 1.6787 0.8110 0.7668 0.7672 0.8165 0.8087 1.6093 0.8173 1.6092 0.8176 0.8160 0.8171 1.6096 0.8136 1.6768 0.8124 1.6274 0.7752 1.6774 0.7675 0.8094 1.6903 0.8066 0.7643 1.5931 0.8168 0.8246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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