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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3949,-1.2085,-.5884;-2.637,-.2796,-.3583;-3.2175,-1.708,-.6001;2.1211,1.1062,.6707;.9168,-1.8813,.0442;-1.224,-1.6628,.5357;-2.786,1.4006,-.0329;-3.4426,1.7343,-.6524;1.3178,1.7047,.9283;.7627,1.1906,1.638;-1.9315,1.6893,-.4032;.7285,1.797,.0995;1.6153,-1.7664,-.6396;1.9552,-2.6487,-.8216;3.2181,.1721,.2914;2.7197,-.6032,-.064;-.4478,-1.8154,1.1308;-.6287,-2.6352,1.6031;-.0537,.4066,2.5943;.5069,.1636,3.3398;-.2392,-.4416,2.1232;-.2232,-.4829,-2.3345;.4848,-.9712,-1.8725;-1.0389,-.8315,-1.9377;-.2323,1.8523,-1.0918;-.0473,2.5682,-1.71;-.1831,1.003,-1.6143;3.6723,.5507,-.4697; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.4000382516 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 2.496e-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 0.019 sec Total time needed 0.026 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3949,-1.2085,-.5884;-2.637,-.2796,-.3583;-3.2175,-1.708,-.6001;2.1211,1.1062,.6707;.9168,-1.8813,.0442;-1.224,-1.6628,.5357;-2.786,1.4006,-.0329;-3.4426,1.7343,-.6524;1.3178,1.7047,.9283;.7627,1.1906,1.638;-1.9315,1.6893,-.4032;.7285,1.797,.0995;1.6153,-1.7664,-.6396;1.9552,-2.6487,-.8216;3.2181,.1721,.2914;2.7197,-.6032,-.064;-.4478,-1.8154,1.1308;-.6287,-2.6352,1.6031;-.0537,.4066,2.5943;.5069,.1636,3.3398;-.2392,-.4416,2.1232;-.2232,-.4829,-2.3345;.4848,-.9712,-1.8725;-1.0389,-.8315,-1.9377;-.2323,1.8523,-1.0918;-.0473,2.5682,-1.71;-.1831,1.003,-1.6143;3.6723,.5507,-.4697; 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 1978 GEPOL Volume 1041.3953 GEPOL Surface-area 818.4535 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05213992 632.40003825 -1319.45217817 -2192.70048581 873.24830765 -0.13944164 -1369.66425622 682.61211630 2.00650446 45.000090451910 45.000090451910 90.000180903821 -45.134944140811 -4.030932922633 -49.165877063445 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4636 -530.7762 -530.6278 -530.6243 -530.6109 -530.5968 -530.4412 -530.2946 -530.2030 -31.9710 -30.8616 -30.7784 -30.7103 -30.4398 -30.2710 -30.1663 -30.1019 -29.8315 -17.2266 -17.1318 -16.6483 -16.5546 -16.4732 -16.3523 -16.3015 -16.1572 -15.9773 -15.8444 -13.7652 -13.5224 -13.1647 -12.9193 -12.5570 -12.3811 -12.2952 -12.1237 -11.6876 -10.6828 -10.5649 -10.5243 -10.4658 -10.3711 -10.2968 -10.1569 -10.1388 2.6445 3.8468 4.1003 4.3275 4.8336 5.0924 5.2951 6.2405 6.8547 7.6458 7.7424 8.2798 8.6124 8.9168 9.1130 9.2848 9.6855 10.1485 10.2856 20.9580 21.1251 21.8687 22.4708 22.9435 23.4049 23.5323 23.8691 24.0015 24.4309 24.5168 25.0650 25.3459 25.8616 26.1021 26.1952 26.6695 26.8349 27.1396 27.5227 27.7641 28.4191 28.8478 28.9647 29.5402 30.3146 30.7273 30.7578 31.2517 31.6362 31.8466 32.1045 32.3106 32.7071 32.8982 33.0576 33.2520 33.5503 34.1423 34.8943 35.0877 35.7864 37.5859 37.9097 39.4036 39.7829 46.0089 46.6768 46.7410 47.4685 47.7652 47.8207 47.8642 47.9036 47.9561 48.0391 48.0918 48.1612 48.2073 48.2705 48.3315 48.4309 48.4616 48.5223 48.5895 48.6825 48.8586 49.0614 49.3716 49.7150 49.8680 50.8922 51.1852 52.0624 52.7281 53.2535 53.2777 53.4483 53.9422 54.1456 54.3752 67.3224 68.0344 68.3342 68.8185 69.3730 69.5851 69.7566 70.3387 72.7336 73.0470 73.2375 73.8044 74.0402 74.6589 75.0623 75.4292 75.5870 78.3615 79.0094 686.3097 689.4216 690.9310 691.8514 694.4272 695.0829 695.7684 695.9951 698.2116 1.0000000 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 27 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 H -0.898689 0.471758 0.473516 0.503664 0.479843 0.483880 -0.902517 0.464588 -0.905823 0.506281 0.467218 0.510574 -0.890914 0.476273 -0.900576 0.480336 -0.893175 0.477759 -0.901327 0.476068 0.481507 -0.923025 0.460529 0.457377 -0.895792 0.483220 0.481859 0.475585 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 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 H 8.8987 0.5282 0.5265 0.4963 0.5202 0.5161 8.9025 0.5354 8.9058 0.4937 0.5328 0.4894 8.8909 0.5237 8.9006 0.5197 8.8932 0.5222 8.9013 0.5239 0.5185 8.9230 0.5395 0.5426 8.8958 0.5168 0.5181 0.5244 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 1.0000 -0.8987 0.4718 0.4735 0.5037 0.4798 0.4839 -0.9025 0.4646 -0.9058 0.5063 0.4672 0.5106 -0.8909 0.4763 -0.9006 0.4803 -0.8932 0.4778 -0.9013 0.4761 0.4815 -0.9230 0.4605 0.4574 -0.8958 0.4832 0.4819 0.4756 1.6873 0.8011 0.7617 0.7740 0.7894 0.7876 1.6469 0.7690 1.6789 0.7690 0.7995 0.7651 1.7077 0.7589 1.6722 0.7923 1.7094 0.7571 1.6705 0.7586 0.7911 1.6330 0.8088 0.8072 1.7109 0.7523 0.7939 0.7589 1.6873 0.8011 0.7617 0.7740 0.7894 0.7876 1.6469 0.7690 1.6789 0.7690 0.7995 0.7651 1.7077 0.7589 1.6722 0.7923 1.7094 0.7571 1.6705 0.7586 0.7911 1.6330 0.8088 0.8072 1.7109 0.7523 0.7939 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6332 0.7591 0.1615 0.1658 0.5317 0.2407 0.6416 0.1429 0.6216 0.7702 0.6838 0.5293 0.5568 0.2407 0.1153 0.2058 0.7569 0.1506 0.1209 0.6395 0.7591 0.7553 0.1503 0.7585 0.6381 0.6888 0.7083 0.1927 0.7498 0.5972 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011137456 -686.980437093327 -0.62017 0.58940 -0.03077 -1.99801 0.40181 -1.59620 -0.82177 0.43522 -0.38655 1.64262 4.17522 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3935,-1.2091,-.5871;-2.6371,-.2792,-.3611;-3.2156,-1.7092,-.6031;2.1221,1.1075,.668;.9159,-1.8817,.0446;-1.2226,-1.6638,.5353;-2.7903,1.4003,-.0356;-3.4413,1.7319,-.6619;1.3186,1.7046,.9287;.7665,1.1886,1.6393;-1.9319,1.6927,-.397;.727,1.7964,.1012;1.6145,-1.7667,-.6391;1.9531,-2.6491,-.8229;3.2181,.1716,.2902;2.7193,-.6035,-.0651;-.4474,-1.8149,1.1322;-.6289,-2.6338,1.6056;-.052,.4073,2.596;.5089,.1624,3.3406;-.2401,-.4402,2.1243;-.223,-.4827,-2.3338;.4848,-.9701,-1.8712;-1.0391,-.8299,-1.9368;-.2334,1.8522,-1.0905;-.048,2.5685,-1.708;-.1854,1.0033,-1.614;3.6726,.5495,-.4711; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.3513625014 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 2.496e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3935,-1.2091,-.5871;-2.6371,-.2792,-.3611;-3.2156,-1.7092,-.6031;2.1221,1.1075,.668;.9159,-1.8817,.0446;-1.2226,-1.6638,.5353;-2.7903,1.4003,-.0356;-3.4413,1.7319,-.6619;1.3186,1.7046,.9287;.7665,1.1886,1.6393;-1.9319,1.6927,-.397;.727,1.7964,.1012;1.6145,-1.7667,-.6391;1.9531,-2.6491,-.8229;3.2181,.1716,.2902;2.7193,-.6035,-.0651;-.4474,-1.8149,1.1322;-.6289,-2.6338,1.6056;-.052,.4073,2.596;.5089,.1624,3.3406;-.2401,-.4402,2.1243;-.223,-.4827,-2.3338;.4848,-.9701,-1.8712;-1.0391,-.8299,-1.9368;-.2334,1.8522,-1.0905;-.048,2.5685,-1.708;-.1854,1.0033,-1.614;3.6726,.5495,-.4711; 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 1978 GEPOL Volume 1041.4042 GEPOL Surface-area 818.3666 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.05208943 632.35136250 -1319.40345194 -2192.59927518 873.19582325 -0.13945002 -1369.66139168 682.60930224 2.00650854 45.000092592155 45.000092592155 90.000185184310 -45.134727878263 -4.030919384586 -49.165647262849 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4616 -530.7777 -530.6257 -530.6231 -530.6095 -530.5964 -530.4386 -530.2916 -530.2063 -31.9692 -30.8608 -30.7774 -30.7095 -30.4367 -30.2692 -30.1653 -30.1007 -29.8305 -17.2231 -17.1303 -16.6471 -16.5543 -16.4720 -16.3519 -16.3011 -16.1552 -15.9739 -15.8488 -13.7651 -13.5227 -13.1646 -12.9188 -12.5571 -12.3812 -12.2932 -12.1222 -11.6855 -10.6817 -10.5642 -10.5236 -10.4660 -10.3708 -10.2939 -10.1568 -10.1392 2.6444 3.8458 4.1002 4.3278 4.8341 5.0940 5.2963 6.2424 6.8533 7.6472 7.7368 8.2734 8.6138 8.9158 9.1133 9.2838 9.6843 10.1475 10.2852 20.9580 21.1232 21.8778 22.4720 22.9412 23.4000 23.5353 23.8701 24.0080 24.4245 24.5215 25.0629 25.3389 25.8541 26.0977 26.1898 26.6684 26.8299 27.1402 27.5220 27.7765 28.4220 28.8437 28.9680 29.5351 30.3163 30.7167 30.7591 31.2474 31.6372 31.8481 32.1096 32.3095 32.7066 32.8967 33.0563 33.2539 33.5496 34.1451 34.8983 35.0855 35.7817 37.5919 37.9143 39.4079 39.7919 46.0076 46.6772 46.7437 47.4692 47.7651 47.8196 47.8650 47.9026 47.9587 48.0415 48.0926 48.1625 48.2072 48.2706 48.3330 48.4315 48.4621 48.5241 48.5863 48.6861 48.8623 49.0643 49.3743 49.7129 49.8650 50.8860 51.1813 52.0556 52.7265 53.2572 53.2795 53.4444 53.9463 54.1404 54.3789 67.3045 68.0347 68.3274 68.8210 69.3724 69.5831 69.7543 70.3393 72.7266 73.0261 73.2428 73.8147 74.0391 74.6527 75.0635 75.4324 75.5979 78.3528 79.0010 686.3066 689.4248 690.9290 691.8425 694.4280 695.0838 695.7692 695.9953 698.2156 1.0000000 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 27 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 H -0.898683 0.471786 0.473508 0.503654 0.479852 0.483919 -0.902347 0.464618 -0.905816 0.506253 0.467182 0.510591 -0.890921 0.476274 -0.900568 0.480336 -0.893224 0.477728 -0.901288 0.476067 0.481474 -0.923095 0.460527 0.457375 -0.895831 0.483215 0.481836 0.475578 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 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 H 8.8987 0.5282 0.5265 0.4963 0.5201 0.5161 8.9023 0.5354 8.9058 0.4937 0.5328 0.4894 8.8909 0.5237 8.9006 0.5197 8.8932 0.5223 8.9013 0.5239 0.5185 8.9231 0.5395 0.5426 8.8958 0.5168 0.5182 0.5244 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 1.0000 -0.8987 0.4718 0.4735 0.5037 0.4799 0.4839 -0.9023 0.4646 -0.9058 0.5063 0.4672 0.5106 -0.8909 0.4763 -0.9006 0.4803 -0.8932 0.4777 -0.9013 0.4761 0.4815 -0.9231 0.4605 0.4574 -0.8958 0.4832 0.4818 0.4756 1.6873 0.8011 0.7617 0.7740 0.7894 0.7875 1.6472 0.7690 1.6789 0.7690 0.7994 0.7650 1.7077 0.7589 1.6723 0.7923 1.7094 0.7572 1.6706 0.7586 0.7911 1.6329 0.8089 0.8072 1.7108 0.7523 0.7939 0.7589 1.6873 0.8011 0.7617 0.7740 0.7894 0.7875 1.6472 0.7690 1.6789 0.7690 0.7994 0.7650 1.7077 0.7589 1.6723 0.7923 1.7094 0.7572 1.6706 0.7586 0.7911 1.6329 0.8089 0.8072 1.7108 0.7523 0.7939 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6331 0.7591 0.1615 0.1659 0.5317 0.2407 0.6415 0.1430 0.6215 0.7701 0.6839 0.5293 0.5568 0.2407 0.1151 0.2058 0.7569 0.1506 0.1210 0.6395 0.7591 0.7554 0.1503 0.7585 0.6382 0.6888 0.7082 0.1928 0.7498 0.5972 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011136797 -686.980383069462 -0.61563 0.58923 -0.02640 -1.99690 0.40212 -1.59477 -0.83067 0.43503 -0.39564 1.64333 4.17701 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3928,-1.2087,-.5882;-2.6363,-.2792,-.3599;-3.2147,-1.7092,-.6038;2.1225,1.1066,.6706;.9155,-1.8816,.0447;-1.2234,-1.6625,.5363;-2.7897,1.4006,-.0368;-3.4449,1.7309,-.6595;1.3189,1.7047,.9295;.7652,1.19,1.6398;-1.9339,1.6914,-.4054;.7284,1.7957,.1011;1.6137,-1.767,-.6394;1.9525,-2.6494,-.8227;3.2178,.1713,.2893;2.7188,-.6038,-.0659;-.4476,-1.815,1.1321;-.6295,-2.6338,1.6054;-.0513,.4066,2.5969;.51,.1635,3.3418;-.237,-.4416,2.1255;-.223,-.4819,-2.3334;.4848,-.9699,-1.8714;-1.0391,-.8296,-1.937;-.2329,1.8526,-1.0896;-.0476,2.5689,-1.7072;-.1844,1.0036,-1.6129;3.6716,.5496,-.4723; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.3677190095 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 2.498e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3928,-1.2087,-.5882;-2.6363,-.2792,-.3599;-3.2147,-1.7092,-.6038;2.1225,1.1066,.6706;.9155,-1.8816,.0447;-1.2234,-1.6625,.5363;-2.7897,1.4006,-.0368;-3.4449,1.7309,-.6595;1.3189,1.7047,.9295;.7652,1.19,1.6398;-1.9339,1.6914,-.4054;.7284,1.7957,.1011;1.6137,-1.767,-.6394;1.9525,-2.6494,-.8227;3.2178,.1713,.2893;2.7188,-.6038,-.0659;-.4476,-1.815,1.1321;-.6295,-2.6338,1.6054;-.0513,.4066,2.5969;.51,.1635,3.3418;-.237,-.4416,2.1255;-.223,-.4819,-2.3334;.4848,-.9699,-1.8714;-1.0391,-.8296,-1.937;-.2329,1.8526,-1.0896;-.0476,2.5689,-1.7072;-.1844,1.0036,-1.6129;3.6716,.5496,-.4723; 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 1978 GEPOL Volume 1041.3640 GEPOL Surface-area 818.3429 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.05217437 632.36771901 -1319.41989338 -2192.63613477 873.21624139 -0.13944449 -1369.66202292 682.60984855 2.00650785 45.000093377249 45.000093377249 90.000186754497 -45.134641458961 -4.030938976362 -49.165580435323 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4654 -530.7772 -530.6279 -530.6252 -530.6126 -530.5950 -530.4431 -530.2990 -530.1978 -31.9701 -30.8614 -30.7781 -30.7098 -30.4380 -30.2704 -30.1657 -30.1009 -29.8300 -17.2233 -17.1307 -16.6484 -16.5550 -16.4727 -16.3529 -16.3014 -16.1563 -15.9742 -15.8483 -13.7653 -13.5232 -13.1638 -12.9190 -12.5570 -12.3814 -12.2947 -12.1242 -11.6859 -10.6832 -10.5648 -10.5240 -10.4658 -10.3711 -10.2961 -10.1564 -10.1386 2.6453 3.8457 4.1001 4.3280 4.8339 5.0933 5.2961 6.2444 6.8540 7.6464 7.7388 8.2763 8.6150 8.9148 9.1142 9.2860 9.6844 10.1448 10.2830 20.9576 21.1263 21.8739 22.4695 22.9413 23.4042 23.5320 23.8693 24.0044 24.4297 24.5179 25.0644 25.3409 25.8582 26.0985 26.1913 26.6697 26.8279 27.1411 27.5221 27.7685 28.4182 28.8458 28.9656 29.5474 30.3219 30.7224 30.7574 31.2540 31.6348 31.8459 32.1018 32.3110 32.7082 32.8960 33.0591 33.2540 33.5489 34.1446 34.8897 35.0844 35.7875 37.5912 37.9054 39.4018 39.7850 46.0076 46.6771 46.7419 47.4690 47.7653 47.8201 47.8649 47.9047 47.9563 48.0400 48.0922 48.1615 48.2077 48.2704 48.3328 48.4306 48.4612 48.5235 48.5880 48.6825 48.8612 49.0616 49.3704 49.7101 49.8666 50.8890 51.1830 52.0610 52.7259 53.2481 53.2762 53.4482 53.9382 54.1374 54.3780 67.3195 68.0451 68.3341 68.8207 69.3763 69.5850 69.7518 70.3391 72.7250 73.0318 73.2417 73.8236 74.0362 74.6432 75.0641 75.4258 75.5915 78.3539 78.9948 686.3049 689.4226 690.9278 691.8544 694.4252 695.0809 695.7699 696.0001 698.2092 1.0000000 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 27 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 H -0.898689 0.471796 0.473534 0.503656 0.479856 0.483946 -0.902450 0.464560 -0.905802 0.506216 0.467309 0.510563 -0.890944 0.476273 -0.900591 0.480351 -0.893219 0.477736 -0.901297 0.476055 0.481504 -0.923132 0.460526 0.457357 -0.895771 0.483214 0.481855 0.475587 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 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 H 8.8987 0.5282 0.5265 0.4963 0.5201 0.5161 8.9024 0.5354 8.9058 0.4938 0.5327 0.4894 8.8909 0.5237 8.9006 0.5196 8.8932 0.5223 8.9013 0.5239 0.5185 8.9231 0.5395 0.5426 8.8958 0.5168 0.5181 0.5244 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 1.0000 -0.8987 0.4718 0.4735 0.5037 0.4799 0.4839 -0.9024 0.4646 -0.9058 0.5062 0.4673 0.5106 -0.8909 0.4763 -0.9006 0.4804 -0.8932 0.4777 -0.9013 0.4761 0.4815 -0.9231 0.4605 0.4574 -0.8958 0.4832 0.4819 0.4756 1.6874 0.8011 0.7617 0.7740 0.7894 0.7875 1.6471 0.7690 1.6790 0.7690 0.7993 0.7651 1.7077 0.7589 1.6723 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6328 0.8089 0.8073 1.7109 0.7523 0.7939 0.7589 1.6874 0.8011 0.7617 0.7740 0.7894 0.7875 1.6471 0.7690 1.6790 0.7690 0.7993 0.7651 1.7077 0.7589 1.6723 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6328 0.8089 0.8073 1.7109 0.7523 0.7939 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6329 0.7590 0.1615 0.1660 0.5317 0.2407 0.6414 0.1431 0.6215 0.7701 0.6837 0.5293 0.5568 0.2407 0.1152 0.2058 0.7569 0.1506 0.1210 0.6395 0.7591 0.7554 0.1502 0.7585 0.6382 0.6887 0.7081 0.1928 0.7498 0.5971 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011136606 -686.980448565808 -0.61986 0.58897 -0.03089 -1.99860 0.40188 -1.59673 -0.82941 0.43580 -0.39362 1.64482 4.18079 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3921,-1.2088,-.5886;-2.6363,-.2795,-.3607;-3.2136,-1.7099,-.6044;2.1221,1.1061,.6696;.9149,-1.8817,.045;-1.2237,-1.6616,.5374;-2.792,1.3997,-.0404;-3.4443,1.731,-.6656;1.3196,1.7048,.93;.766,1.1904,1.6406;-1.9348,1.6905,-.4049;.728,1.7973,.1026;1.6129,-1.7671,-.6394;1.9517,-2.6496,-.8228;3.2175,.1711,.288;2.7183,-.6043,-.0664;-.4476,-1.8142,1.1329;-.6293,-2.6333,1.606;-.049,.4064,2.5985;.5127,.1618,3.3426;-.2369,-.4411,2.1267;-.2235,-.4808,-2.3327;.4847,-.9691,-1.8715;-1.0394,-.8295,-1.9366;-.2337,1.8529,-1.0878;-.0484,2.569,-1.7056;-.1835,1.0037,-1.6106;3.6712,.5486,-.474; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.3724210431 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 2.497e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3921,-1.2088,-.5886;-2.6363,-.2795,-.3607;-3.2136,-1.7099,-.6044;2.1221,1.1061,.6696;.9149,-1.8817,.045;-1.2237,-1.6616,.5374;-2.792,1.3997,-.0404;-3.4443,1.731,-.6656;1.3196,1.7048,.93;.766,1.1904,1.6406;-1.9348,1.6905,-.4049;.728,1.7973,.1026;1.6129,-1.7671,-.6394;1.9517,-2.6496,-.8228;3.2175,.1711,.288;2.7183,-.6043,-.0664;-.4476,-1.8142,1.1329;-.6293,-2.6333,1.606;-.049,.4064,2.5985;.5127,.1618,3.3426;-.2369,-.4411,2.1267;-.2235,-.4808,-2.3327;.4847,-.9691,-1.8715;-1.0394,-.8295,-1.9366;-.2337,1.8529,-1.0878;-.0484,2.569,-1.7056;-.1835,1.0037,-1.6106;3.6712,.5486,-.474; 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 1977 GEPOL Volume 1041.2977 GEPOL Surface-area 818.2376 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05219005 632.37242104 -1319.42461110 -2192.64379197 873.21918087 -0.13939571 -1369.66276974 682.61057968 2.00650680 45.000094228973 45.000094228973 90.000188457947 -45.134751054928 -4.030971910905 -49.165722965833 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4638 -530.7785 -530.6260 -530.6244 -530.6097 -530.5953 -530.4421 -530.3002 -530.1989 -31.9697 -30.8612 -30.7787 -30.7092 -30.4388 -30.2702 -30.1652 -30.1011 -29.8295 -17.2234 -17.1309 -16.6481 -16.5547 -16.4726 -16.3530 -16.3015 -16.1572 -15.9754 -15.8473 -13.7660 -13.5230 -13.1648 -12.9194 -12.5584 -12.3809 -12.2939 -12.1237 -11.6845 -10.6826 -10.5643 -10.5232 -10.4655 -10.3712 -10.2965 -10.1563 -10.1384 2.6460 3.8464 4.1005 4.3280 4.8348 5.0941 5.2963 6.2453 6.8538 7.6466 7.7402 8.2782 8.6162 8.9183 9.1138 9.2860 9.6878 10.1465 10.2837 20.9631 21.1244 21.8688 22.4701 22.9405 23.4044 23.5310 23.8693 24.0039 24.4249 24.5166 25.0642 25.3393 25.8550 26.0948 26.1903 26.6728 26.8276 27.1384 27.5217 27.7718 28.4176 28.8459 28.9692 29.5532 30.3228 30.7232 30.7577 31.2559 31.6384 31.8491 32.1028 32.3126 32.7091 32.8965 33.0596 33.2531 33.5493 34.1448 34.8922 35.0839 35.7875 37.5875 37.9102 39.4033 39.7833 46.0104 46.6770 46.7422 47.4692 47.7644 47.8208 47.8649 47.9049 47.9557 48.0402 48.0914 48.1613 48.2071 48.2699 48.3327 48.4302 48.4620 48.5238 48.5884 48.6822 48.8615 49.0607 49.3723 49.7115 49.8670 50.8894 51.1849 52.0612 52.7288 53.2473 53.2753 53.4479 53.9384 54.1370 54.3784 67.3181 68.0441 68.3346 68.8204 69.3731 69.5879 69.7508 70.3391 72.7310 73.0424 73.2395 73.8253 74.0391 74.6563 75.0679 75.4291 75.5883 78.3574 78.9993 686.3074 689.4231 690.9273 691.8587 694.4284 695.0815 695.7720 696.0049 698.2101 1.0000000 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 27 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 H -0.898698 0.471834 0.473546 0.503670 0.479856 0.483951 -0.902426 0.464640 -0.905793 0.506224 0.467219 0.510561 -0.890956 0.476277 -0.900594 0.480352 -0.893214 0.477730 -0.901299 0.476071 0.481469 -0.923221 0.460548 0.457371 -0.895783 0.483223 0.481862 0.475580 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 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 H 8.8987 0.5282 0.5265 0.4963 0.5201 0.5160 8.9024 0.5354 8.9058 0.4938 0.5328 0.4894 8.8910 0.5237 8.9006 0.5196 8.8932 0.5223 8.9013 0.5239 0.5185 8.9232 0.5395 0.5426 8.8958 0.5168 0.5181 0.5244 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 1.0000 -0.8987 0.4718 0.4735 0.5037 0.4799 0.4840 -0.9024 0.4646 -0.9058 0.5062 0.4672 0.5106 -0.8910 0.4763 -0.9006 0.4804 -0.8932 0.4777 -0.9013 0.4761 0.4815 -0.9232 0.4605 0.4574 -0.8958 0.4832 0.4819 0.4756 1.6874 0.8010 0.7617 0.7740 0.7894 0.7875 1.6472 0.7690 1.6790 0.7690 0.7994 0.7650 1.7077 0.7589 1.6722 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6328 0.8089 0.8073 1.7109 0.7523 0.7938 0.7589 1.6874 0.8010 0.7617 0.7740 0.7894 0.7875 1.6472 0.7690 1.6790 0.7690 0.7994 0.7650 1.7077 0.7589 1.6722 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6328 0.8089 0.8073 1.7109 0.7523 0.7938 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6328 0.7590 0.1615 0.1661 0.5317 0.2407 0.6414 0.1431 0.6214 0.7701 0.6837 0.5294 0.5568 0.2406 0.1153 0.2058 0.7569 0.1506 0.1210 0.6395 0.7591 0.7554 0.1502 0.7585 0.6382 0.6887 0.7079 0.1929 0.7498 0.5970 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011137020 -686.980448340798 -0.61700 0.58890 -0.02810 -2.00049 0.40192 -1.59856 -0.82938 0.43626 -0.39313 1.64643 4.18490 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3904,-1.209,-.5879;-2.6366,-.2792,-.3642;-3.2113,-1.7108,-.6075;2.1236,1.1059,.6692;.9137,-1.8823,.0459;-1.2228,-1.6614,.5381;-2.7952,1.3993,-.0462;-3.4464,1.7271,-.6745;1.3211,1.7042,.9311;.7694,1.1892,1.6425;-1.9377,1.6915,-.4086;.7283,1.7959,.1044;1.6115,-1.7678,-.6388;1.9491,-2.6504,-.8236;3.2173,.1702,.2854;2.7173,-.6046,-.0688;-.4476,-1.8134,1.1349;-.63,-2.6319,1.6087;-.0458,.406,2.6012;.5159,.1617,3.3454;-.2334,-.4415,2.1296;-.2235,-.4792,-2.3316;.4842,-.9674,-1.8694;-1.0399,-.8269,-1.9351;-.2346,1.8536,-1.0847;-.0485,2.5705,-1.7014;-.1866,1.0053,-1.6094;3.6707,.5478,-.4768; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.3655403799 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 2.497e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3904,-1.209,-.5879;-2.6366,-.2792,-.3642;-3.2113,-1.7108,-.6075;2.1236,1.1059,.6692;.9137,-1.8823,.0459;-1.2228,-1.6614,.5381;-2.7952,1.3993,-.0462;-3.4464,1.7271,-.6745;1.3211,1.7042,.9311;.7694,1.1892,1.6425;-1.9377,1.6915,-.4086;.7283,1.7959,.1044;1.6115,-1.7678,-.6388;1.9491,-2.6504,-.8236;3.2173,.1702,.2854;2.7173,-.6046,-.0688;-.4476,-1.8134,1.1349;-.63,-2.6319,1.6087;-.0458,.406,2.6012;.5159,.1617,3.3454;-.2334,-.4415,2.1296;-.2235,-.4792,-2.3316;.4842,-.9674,-1.8694;-1.0399,-.8269,-1.9351;-.2346,1.8536,-1.0847;-.0485,2.5705,-1.7014;-.1866,1.0053,-1.6094;3.6707,.5478,-.4768; 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 1977 GEPOL Volume 1041.2199 GEPOL Surface-area 818.0784 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05220467 632.36554038 -1319.41774505 -2192.62986802 873.21212297 -0.13942892 -1369.66312371 682.61091904 2.00650632 45.000098740689 45.000098740689 90.000197481379 -45.134868824231 -4.031020841877 -49.165889666108 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4636 -530.7774 -530.6267 -530.6223 -530.6110 -530.5967 -530.4423 -530.2969 -530.1966 -31.9700 -30.8615 -30.7788 -30.7093 -30.4390 -30.2701 -30.1651 -30.1007 -29.8281 -17.2223 -17.1313 -16.6480 -16.5559 -16.4721 -16.3540 -16.3021 -16.1578 -15.9762 -15.8457 -13.7659 -13.5245 -13.1636 -12.9199 -12.5577 -12.3811 -12.2926 -12.1250 -11.6842 -10.6822 -10.5644 -10.5235 -10.4655 -10.3715 -10.2952 -10.1556 -10.1384 2.6475 3.8460 4.1013 4.3284 4.8352 5.0948 5.2962 6.2472 6.8553 7.6482 7.7432 8.2800 8.6193 8.9218 9.1172 9.2883 9.6910 10.1482 10.2855 20.9638 21.1256 21.8724 22.4679 22.9351 23.4036 23.5303 23.8703 24.0061 24.4251 24.5164 25.0649 25.3339 25.8530 26.0908 26.1878 26.6755 26.8211 27.1410 27.5225 27.7760 28.4167 28.8443 28.9704 29.5584 30.3353 30.7232 30.7562 31.2608 31.6361 31.8462 32.0985 32.3158 32.7128 32.8941 33.0660 33.2595 33.5484 34.1524 34.8861 35.0827 35.7898 37.5962 37.9115 39.4028 39.7855 46.0125 46.6770 46.7427 47.4705 47.7646 47.8194 47.8663 47.9057 47.9559 48.0399 48.0907 48.1613 48.2070 48.2707 48.3329 48.4288 48.4621 48.5238 48.5877 48.6824 48.8653 49.0614 49.3741 49.7095 49.8670 50.8874 51.1841 52.0620 52.7287 53.2419 53.2778 53.4480 53.9362 54.1332 54.3827 67.3282 68.0541 68.3408 68.8282 69.3784 69.5904 69.7504 70.3402 72.7289 73.0473 73.2425 73.8277 74.0440 74.6697 75.0703 75.4316 75.6077 78.3665 78.9982 686.3079 689.4252 690.9340 691.8695 694.4367 695.0853 695.7755 696.0133 698.2121 1.0000000 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 27 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 H -0.898702 0.471903 0.473561 0.503662 0.479877 0.483991 -0.902373 0.464657 -0.905794 0.506208 0.467216 0.510555 -0.890954 0.476303 -0.900640 0.480389 -0.893256 0.477727 -0.901310 0.476051 0.481466 -0.923339 0.460534 0.457369 -0.895760 0.483217 0.481864 0.475580 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 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 H 8.8987 0.5281 0.5264 0.4963 0.5201 0.5160 8.9024 0.5353 8.9058 0.4938 0.5328 0.4894 8.8910 0.5237 8.9006 0.5196 8.8933 0.5223 8.9013 0.5239 0.5185 8.9233 0.5395 0.5426 8.8958 0.5168 0.5181 0.5244 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 1.0000 -0.8987 0.4719 0.4736 0.5037 0.4799 0.4840 -0.9024 0.4647 -0.9058 0.5062 0.4672 0.5106 -0.8910 0.4763 -0.9006 0.4804 -0.8933 0.4777 -0.9013 0.4761 0.4815 -0.9233 0.4605 0.4574 -0.8958 0.4832 0.4819 0.4756 1.6875 0.8010 0.7616 0.7740 0.7894 0.7874 1.6473 0.7689 1.6790 0.7691 0.7994 0.7651 1.7077 0.7589 1.6722 0.7922 1.7094 0.7571 1.6705 0.7586 0.7911 1.6327 0.8089 0.8073 1.7110 0.7523 0.7938 0.7589 1.6875 0.8010 0.7616 0.7740 0.7894 0.7874 1.6473 0.7689 1.6790 0.7691 0.7994 0.7651 1.7077 0.7589 1.6722 0.7922 1.7094 0.7571 1.6705 0.7586 0.7911 1.6327 0.8089 0.8073 1.7110 0.7523 0.7938 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6326 0.7590 0.1615 0.1662 0.5316 0.2407 0.6413 0.1432 0.6214 0.7701 0.6837 0.5295 0.5568 0.2406 0.1154 0.2059 0.7568 0.1507 0.1210 0.6394 0.7591 0.7554 0.1502 0.7585 0.6383 0.6887 0.7077 0.1930 0.7498 0.5969 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011136447 -686.980434896370 -0.61901 0.58871 -0.03030 -2.00083 0.40158 -1.59926 -0.83675 0.43640 -0.40035 1.64888 4.19113 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3897,-1.2093,-.5891;-2.6363,-.28,-.3634;-3.2104,-1.7115,-.6089;2.1242,1.1061,.6686;.913,-1.8821,.0462;-1.2229,-1.6607,.5388;-2.7976,1.399,-.0502;-3.4488,1.7261,-.6788;1.3221,1.7042,.932;.7715,1.1885,1.6439;-1.9398,1.6919,-.4122;.7281,1.7964,.1062;1.6106,-1.7682,-.6389;1.948,-2.6509,-.8233;3.217,.1698,.284;2.7169,-.6052,-.0697;-.4477,-1.8128,1.1357;-.6302,-2.6313,1.6095;-.0437,.4059,2.6033;.519,.1604,3.3463;-.2328,-.441,2.131;-.2236,-.4779,-2.3306;.4837,-.9671,-1.8692;-1.04,-.8259,-1.9346;-.2349,1.8542,-1.0831;-.0488,2.571,-1.6999;-.185,1.0057,-1.6072;3.6698,.5472,-.4786; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.3279147423 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 2.498e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3897,-1.2093,-.5891;-2.6363,-.28,-.3634;-3.2104,-1.7115,-.6089;2.1242,1.1061,.6686;.913,-1.8821,.0462;-1.2229,-1.6607,.5388;-2.7976,1.399,-.0502;-3.4488,1.7261,-.6788;1.3221,1.7042,.932;.7715,1.1885,1.6439;-1.9398,1.6919,-.4122;.7281,1.7964,.1062;1.6106,-1.7682,-.6389;1.948,-2.6509,-.8233;3.217,.1698,.284;2.7169,-.6052,-.0697;-.4477,-1.8128,1.1357;-.6302,-2.6313,1.6095;-.0437,.4059,2.6033;.519,.1604,3.3463;-.2328,-.441,2.131;-.2236,-.4779,-2.3306;.4837,-.9671,-1.8692;-1.04,-.8259,-1.9346;-.2349,1.8542,-1.0831;-.0488,2.571,-1.6999;-.185,1.0057,-1.6072;3.6698,.5472,-.4786; 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 1978 GEPOL Volume 1041.2127 GEPOL Surface-area 818.0324 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05223455 632.32791474 -1319.38014929 -2192.55464515 873.17449586 -0.13940824 -1369.66239922 682.61016467 2.00650748 45.000099017941 45.000099017941 90.000198035883 -45.134753216162 -4.031023299537 -49.165776515699 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4630 -530.7802 -530.6274 -530.6240 -530.6094 -530.5952 -530.4402 -530.2971 -530.1996 -31.9691 -30.8616 -30.7794 -30.7089 -30.4381 -30.2697 -30.1651 -30.1005 -29.8278 -17.2209 -17.1306 -16.6483 -16.5561 -16.4723 -16.3544 -16.3020 -16.1572 -15.9750 -15.8459 -13.7660 -13.5247 -13.1643 -12.9196 -12.5575 -12.3816 -12.2928 -12.1244 -11.6835 -10.6828 -10.5646 -10.5230 -10.4655 -10.3717 -10.2963 -10.1551 -10.1373 2.6480 3.8461 4.1009 4.3286 4.8357 5.0954 5.2966 6.2494 6.8550 7.6469 7.7421 8.2796 8.6202 8.9209 9.1160 9.2890 9.6897 10.1465 10.2839 20.9669 21.1254 21.8736 22.4682 22.9359 23.4027 23.5285 23.8708 24.0053 24.4230 24.5155 25.0655 25.3326 25.8541 26.0886 26.1865 26.6759 26.8222 27.1418 27.5225 27.7746 28.4168 28.8446 28.9726 29.5675 30.3369 30.7208 30.7545 31.2651 31.6391 31.8492 32.0936 32.3172 32.7118 32.8939 33.0658 33.2559 33.5459 34.1527 34.8842 35.0801 35.7913 37.5943 37.9045 39.4026 39.7866 46.0124 46.6771 46.7433 47.4705 47.7632 47.8195 47.8659 47.9054 47.9551 48.0405 48.0903 48.1611 48.2076 48.2700 48.3330 48.4294 48.4621 48.5233 48.5883 48.6828 48.8659 49.0590 49.3746 49.7090 49.8689 50.8863 51.1848 52.0607 52.7285 53.2394 53.2760 53.4486 53.9328 54.1316 54.3835 67.3266 68.0601 68.3396 68.8278 69.3754 69.5911 69.7431 70.3405 72.7278 73.0444 73.2421 73.8325 74.0408 74.6635 75.0736 75.4313 75.5916 78.3637 78.9923 686.3066 689.4252 690.9293 691.8726 694.4316 695.0845 695.7734 696.0148 698.2112 1.0000000 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 27 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 H -0.898719 0.471950 0.473562 0.503679 0.479871 0.484007 -0.902398 0.464635 -0.905781 0.506186 0.467275 0.510550 -0.890966 0.476310 -0.900655 0.480402 -0.893243 0.477729 -0.901289 0.476058 0.481464 -0.923457 0.460537 0.457382 -0.895767 0.483223 0.481876 0.475580 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 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 H 8.8987 0.5280 0.5264 0.4963 0.5201 0.5160 8.9024 0.5354 8.9058 0.4938 0.5327 0.4895 8.8910 0.5237 8.9007 0.5196 8.8932 0.5223 8.9013 0.5239 0.5185 8.9235 0.5395 0.5426 8.8958 0.5168 0.5181 0.5244 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 1.0000 -0.8987 0.4720 0.4736 0.5037 0.4799 0.4840 -0.9024 0.4646 -0.9058 0.5062 0.4673 0.5105 -0.8910 0.4763 -0.9007 0.4804 -0.8932 0.4777 -0.9013 0.4761 0.4815 -0.9235 0.4605 0.4574 -0.8958 0.4832 0.4819 0.4756 1.6876 0.8009 0.7616 0.7739 0.7894 0.7874 1.6473 0.7690 1.6790 0.7691 0.7994 0.7651 1.7077 0.7589 1.6721 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6326 0.8089 0.8074 1.7110 0.7523 0.7938 0.7589 1.6876 0.8009 0.7616 0.7739 0.7894 0.7874 1.6473 0.7690 1.6790 0.7691 0.7994 0.7651 1.7077 0.7589 1.6721 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6326 0.8089 0.8074 1.7110 0.7523 0.7938 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6324 0.7590 0.1615 0.1663 0.5316 0.2407 0.6413 0.1432 0.6214 0.7701 0.6835 0.5295 0.5568 0.2406 0.1155 0.2059 0.7568 0.1507 0.1211 0.6394 0.7591 0.7554 0.1501 0.7585 0.6383 0.6887 0.7075 0.1930 0.7498 0.5968 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 24 11 24 12 13 12 15 12 22 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011135268 -686.980451915804 -0.61815 0.58914 -0.02900 -2.00302 0.40140 -1.60162 -0.83622 0.43748 -0.39874 1.65077 4.19591 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3897,-1.2093,-.5891;-2.6363,-.28,-.3634;-3.2104,-1.7115,-.6089;2.1242,1.1061,.6686;.913,-1.8821,.0462;-1.2229,-1.6607,.5388;-2.7976,1.399,-.0502;-3.4488,1.7261,-.6788;1.3221,1.7042,.932;.7715,1.1885,1.6439;-1.9398,1.6919,-.4122;.7281,1.7964,.1062;1.6106,-1.7682,-.6389;1.948,-2.6509,-.8233;3.217,.1698,.284;2.7169,-.6052,-.0697;-.4477,-1.8128,1.1357;-.6302,-2.6313,1.6095;-.0437,.4059,2.6033;.519,.1604,3.3463;-.2328,-.441,2.131;-.2236,-.4779,-2.3306;.4837,-.9671,-1.8692;-1.04,-.8259,-1.9346;-.2349,1.8542,-1.0831;-.0488,2.571,-1.6999;-.185,1.0057,-1.6072;3.6698,.5472,-.4786; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.3279147423 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 2.498e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3897,-1.2093,-.5891;-2.6363,-.28,-.3634;-3.2104,-1.7115,-.6089;2.1242,1.1061,.6686;.913,-1.8821,.0462;-1.2229,-1.6607,.5388;-2.7976,1.399,-.0502;-3.4488,1.7261,-.6788;1.3221,1.7042,.932;.7715,1.1885,1.6439;-1.9398,1.6919,-.4122;.7281,1.7964,.1062;1.6106,-1.7682,-.6389;1.948,-2.6509,-.8233;3.217,.1698,.284;2.7169,-.6052,-.0697;-.4477,-1.8128,1.1357;-.6302,-2.6313,1.6095;-.0437,.4059,2.6033;.519,.1604,3.3463;-.2328,-.441,2.131;-.2236,-.4779,-2.3306;.4837,-.9671,-1.8692;-1.04,-.8259,-1.9346;-.2349,1.8542,-1.0831;-.0488,2.571,-1.6999;-.185,1.0057,-1.6072;3.6698,.5472,-.4786; 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 1978 GEPOL Volume 1041.2127 GEPOL Surface-area 818.0324 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05223872 632.32791474 -1319.38015347 -2192.55463669 873.17448322 -0.13941087 -1369.66230203 682.61006330 2.00650763 45.000099029022 45.000099029022 90.000198058044 -45.134739311631 -4.031024765933 -49.165764077564 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4646 -530.7784 -530.6272 -530.6232 -530.6105 -530.5957 -530.4434 -530.2981 -530.1951 -31.9695 -30.8617 -30.7790 -30.7090 -30.4386 -30.2698 -30.1651 -30.1002 -29.8275 -17.2212 -17.1309 -16.6484 -16.5559 -16.4724 -16.3544 -16.3023 -16.1575 -15.9753 -15.8451 -13.7659 -13.5248 -13.1640 -12.9200 -12.5572 -12.3818 -12.2927 -12.1245 -11.6835 -10.6825 -10.5645 -10.5233 -10.4655 -10.3720 -10.2968 -10.1545 -10.1369 2.6479 3.8460 4.1009 4.3286 4.8356 5.0953 5.2966 6.2495 6.8549 7.6470 7.7418 8.2795 8.6203 8.9208 9.1160 9.2893 9.6894 10.1463 10.2838 20.9668 21.1254 21.8736 22.4681 22.9358 23.4028 23.5285 23.8708 24.0052 24.4232 24.5155 25.0658 25.3326 25.8540 26.0886 26.1864 26.6759 26.8220 27.1418 27.5224 27.7746 28.4167 28.8448 28.9725 29.5674 30.3372 30.7208 30.7545 31.2648 31.6390 31.8489 32.0935 32.3171 32.7118 32.8937 33.0660 33.2559 33.5457 34.1527 34.8840 35.0801 35.7912 37.5948 37.9042 39.4026 39.7866 46.0123 46.6768 46.7430 47.4704 47.7635 47.8195 47.8659 47.9055 47.9553 48.0407 48.0900 48.1610 48.2076 48.2700 48.3331 48.4288 48.4620 48.5230 48.5889 48.6827 48.8663 49.0590 49.3747 49.7087 49.8691 50.8862 51.1849 52.0607 52.7285 53.2393 53.2757 53.4487 53.9329 54.1315 54.3832 67.3266 68.0606 68.3397 68.8277 69.3754 69.5907 69.7434 70.3402 72.7276 73.0441 73.2420 73.8330 74.0410 74.6630 75.0737 75.4315 75.5914 78.3635 78.9921 686.3065 689.4246 690.9292 691.8735 694.4313 695.0842 695.7738 696.0159 698.2102 1.0000000 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 27 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 H -0.898744 0.471989 0.473581 0.503690 0.479873 0.484000 -0.902423 0.464632 -0.905791 0.506178 0.467281 0.510552 -0.890980 0.476313 -0.900673 0.480417 -0.893234 0.477730 -0.901270 0.476050 0.481470 -0.923474 0.460532 0.457389 -0.895751 0.483218 0.481866 0.475580 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 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 H 8.8987 0.5280 0.5264 0.4963 0.5201 0.5160 8.9024 0.5354 8.9058 0.4938 0.5327 0.4894 8.8910 0.5237 8.9007 0.5196 8.8932 0.5223 8.9013 0.5239 0.5185 8.9235 0.5395 0.5426 8.8958 0.5168 0.5181 0.5244 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 1.0000 -0.8987 0.4720 0.4736 0.5037 0.4799 0.4840 -0.9024 0.4646 -0.9058 0.5062 0.4673 0.5106 -0.8910 0.4763 -0.9007 0.4804 -0.8932 0.4777 -0.9013 0.4761 0.4815 -0.9235 0.4605 0.4574 -0.8958 0.4832 0.4819 0.4756 1.6876 0.8009 0.7616 0.7739 0.7894 0.7874 1.6472 0.7690 1.6790 0.7691 0.7994 0.7651 1.7077 0.7589 1.6721 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6326 0.8089 0.8074 1.7110 0.7523 0.7938 0.7589 1.6876 0.8009 0.7616 0.7739 0.7894 0.7874 1.6472 0.7690 1.6790 0.7691 0.7994 0.7651 1.7077 0.7589 1.6721 0.7922 1.7094 0.7571 1.6706 0.7586 0.7911 1.6326 0.8089 0.8074 1.7110 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