Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1787,1.8783,2.2398;-1.2625,-1.6559,1.6371;-2.7872,-.5973,-.829;-1.8107,-1.4351,-2.1221;-.9758,-.9645,-1.947;3.0101,.2274,-.4015;2.9473,-.6088,.1225;-1.6977,-2.2841,-1.6571;3.825,.1671,-.9089;-2.0531,-2.2549,1.6319;-2.1068,-2.6327,2.5153;-3.2575,-.2279,-.0529;-3.0426,-.8524,.6559;2.3413,2.5006,1.1195;1.4879,2.2825,1.5368;2.6006,1.6987,.6273;-1.2786,-3.6894,-.5111;-1.5827,-3.2771,.3303;-1.7598,-4.5179,-.5966;2.488,-2.0001,1.0151;1.6747,-1.5791,1.3499;2.1564,-2.5591,.2789;-2.1588,2.2241,.5249;-1.646,2.4404,-.2776;-2.5282,1.3302,.3474;1.5478,4.1559,-.8358;1.8789,3.579,-.1024;1.1467,4.9097,-.3918;.3676,.0718,-1.2729;.087,1.0032,-1.4144;1.3376,.0995,-1.1642;1.4017,-3.3814,-1.1097;.4693,-3.5452,-.8632;1.3542,-2.6383,-1.7236;-.4672,2.6322,-1.6232;.2783,3.2416,-1.3787;-.7248,2.8586,-2.5223;.043,-.6693,1.3938;-.0152,.2054,1.8402;-.4728,2.0746,3.1347;.0499,-.4405,.4391;-.9544,2.057,1.64; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1304.7483726345 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 3.045e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1787,1.8783,2.2398;-1.2625,-1.6559,1.6371;-2.7872,-.5973,-.829;-1.8107,-1.4351,-2.1221;-.9758,-.9645,-1.947;3.0101,.2274,-.4015;2.9473,-.6088,.1225;-1.6977,-2.2841,-1.6571;3.825,.1671,-.9089;-2.0531,-2.2549,1.6319;-2.1068,-2.6327,2.5153;-3.2575,-.2279,-.0529;-3.0426,-.8524,.6559;2.3413,2.5006,1.1195;1.4879,2.2825,1.5368;2.6006,1.6987,.6273;-1.2786,-3.6894,-.5111;-1.5827,-3.2771,.3303;-1.7598,-4.5179,-.5966;2.488,-2.0001,1.0151;1.6747,-1.5791,1.3499;2.1564,-2.5591,.2789;-2.1588,2.2241,.5249;-1.646,2.4404,-.2776;-2.5282,1.3302,.3474;1.5478,4.1559,-.8358;1.8789,3.579,-.1024;1.1467,4.9097,-.3918;.3676,.0718,-1.2729;.087,1.0032,-1.4144;1.3376,.0995,-1.1642;1.4017,-3.3814,-1.1097;.4693,-3.5452,-.8632;1.3542,-2.6383,-1.7236;-.4672,2.6322,-1.6232;.2783,3.2416,-1.3787;-.7248,2.8586,-2.5223;.043,-.6693,1.3938;-.0152,.2054,1.8402;-.4728,2.0746,3.1347;.0499,-.4405,.4391;-.9544,2.057,1.64; 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 2985 GEPOL Volume 1603.8843 GEPOL Surface-area 1233.4152 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05129908 1304.74837263 -2372.79967171 -4074.46964116 1701.66996945 -0.09680486 -2129.32963303 1061.27833395 2.00638189 69.999894229693 69.999894229693 139.999788459386 -70.153876856407 -6.267160804231 -76.421037660638 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.9548 24.2172 24.4389 24.6381 24.8063 24.9955 25.1393 25.3266 25.8606 25.9779 26.0437 26.2951 26.5516 26.8474 27.0039 27.2641 27.4311 27.5309 27.7804 27.8850 28.0429 28.2482 28.4901 28.6404 29.2442 29.3021 29.7347 30.0675 30.3412 30.4662 30.6570 30.9527 31.0528 31.3223 31.7431 31.8924 32.0985 32.2222 32.4519 32.5120 32.9195 32.9487 33.0339 33.4278 33.6175 33.7738 33.9932 34.3878 34.4989 34.7140 35.4387 36.0545 36.5068 36.7495 37.8343 38.4018 38.7748 39.4046 39.4799 40.1868 40.7279 46.7382 47.1638 47.4070 47.7678 48.0537 48.2059 48.2736 48.2975 48.3128 48.3214 48.4175 48.4390 48.4741 48.5051 48.5301 48.5570 48.5919 48.6026 48.6309 48.6812 48.7308 48.7953 48.8133 48.8519 48.8739 48.8914 48.9562 48.9823 49.0565 49.0881 49.1014 49.1840 49.4173 49.4333 49.4770 49.8623 50.3845 50.7230 50.9111 51.4994 52.1021 52.3025 52.8225 53.0151 53.4736 53.6537 53.7079 54.0091 54.2170 54.3569 54.6662 54.9138 55.3303 55.5959 55.9827 56.8245 67.8002 68.3369 68.6391 69.2068 69.3462 69.5514 69.8204 69.9030 70.1164 70.4749 70.5073 70.8949 71.1805 71.7253 73.8242 74.2299 74.3859 74.4581 74.6361 74.8173 74.9898 75.1314 75.4234 75.5447 75.9321 76.0842 76.2892 76.5290 687.6076 688.4904 689.2354 689.6073 691.5710 693.3239 693.8315 695.0955 695.4832 695.8854 696.0388 696.1730 696.7923 697.3275 -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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.904671 0.478978 0.445031 -0.944081 0.456215 -0.899758 0.463836 0.449221 0.468578 -0.907573 0.467909 -0.935374 0.447508 -0.942967 0.456414 0.456159 -0.897913 0.471819 0.470621 -0.942751 0.451519 0.450777 -0.953392 0.458449 0.453080 -0.917147 0.463170 0.459978 -0.937911 0.467990 0.462292 -0.912085 0.463252 0.455693 -0.901579 0.473682 0.470687 -0.932328 0.468482 0.468905 0.458114 0.471169 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9047 0.5210 0.5550 8.9441 0.5438 8.8998 0.5362 0.5508 0.5314 8.9076 0.5321 8.9354 0.5525 8.9430 0.5436 0.5438 8.8979 0.5282 0.5294 8.9428 0.5485 0.5492 8.9534 0.5416 0.5469 8.9171 0.5368 0.5400 8.9379 0.5320 0.5377 8.9121 0.5367 0.5443 8.9016 0.5263 0.5293 8.9323 0.5315 0.5311 0.5419 0.5288 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9047 0.4790 0.4450 -0.9441 0.4562 -0.8998 0.4638 0.4492 0.4686 -0.9076 0.4679 -0.9354 0.4475 -0.9430 0.4564 0.4562 -0.8979 0.4718 0.4706 -0.9428 0.4515 0.4508 -0.9534 0.4584 0.4531 -0.9171 0.4632 0.4600 -0.9379 0.4680 0.4623 -0.9121 0.4633 0.4557 -0.9016 0.4737 0.4707 -0.9323 0.4685 0.4689 0.4581 0.4712 1.6819 0.7904 0.8310 1.5954 0.8114 1.6818 0.8116 0.8213 0.7659 1.6745 0.7672 1.6015 0.8168 1.6018 0.8137 0.8146 1.6869 0.8009 0.7639 1.6040 0.8159 0.8231 1.5918 0.8110 0.8236 1.6291 0.8133 0.7727 1.6420 0.8053 0.8087 1.6296 0.8091 0.7805 1.6872 0.8017 0.7635 1.6576 0.8069 0.7654 0.8145 0.8049 1.6819 0.7904 0.8310 1.5954 0.8114 1.6818 0.8116 0.8213 0.7659 1.6745 0.7672 1.6015 0.8168 1.6018 0.8137 0.8146 1.6869 0.8009 0.7639 1.6040 0.8159 0.8231 1.5918 0.8110 0.8236 1.6291 0.8133 0.7727 1.6420 0.8053 0.8087 1.6296 0.8091 0.7805 1.6872 0.8017 0.7635 1.6576 0.8069 0.7654 0.8145 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1164 0.1531 0.7625 0.6105 0.6219 0.1635 0.1526 0.6795 0.6982 0.6992 0.1116 0.6299 0.7633 0.1234 0.1273 0.1789 0.1211 0.7640 0.1578 0.7204 0.1545 0.6938 0.6897 0.1747 0.6388 0.7616 0.1289 0.6999 0.6774 0.1173 0.1469 0.6850 0.6677 0.1898 0.1249 0.6391 0.7734 0.1844 0.6526 0.6743 0.1427 0.1467 0.6786 0.7714 0.6141 0.7609 0.6502 0.6624 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019372798 -1067.934028025451 -0.21019 0.10889 -0.10130 -0.22436 -0.02954 -0.25390 0.57147 0.07268 0.64415 0.69976 1.77864 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1797,1.8805,2.2391;-1.2637,-1.6563,1.6379;-2.7884,-.5981,-.8306;-1.8123,-1.4389,-2.1223;-.9784,-.9669,-1.9478;3.0084,.2269,-.4047;2.9475,-.6067,.1235;-1.697,-2.2873,-1.6573;3.8226,.165,-.9134;-2.0533,-2.2561,1.6321;-2.1087,-2.6326,2.5159;-3.26,-.2288,-.0552;-3.0444,-.8519,.6543;2.3437,2.5004,1.1189;1.4903,2.2837,1.5365;2.6003,1.699,.6249;-1.2771,-3.6918,-.5097;-1.5829,-3.2796,.331;-1.7585,-4.5201,-.5962;2.4884,-1.9998,1.0146;1.6754,-1.5779,1.3491;2.1565,-2.5599,.28;-2.1622,2.2251,.5246;-1.6477,2.4446,-.276;-2.5279,1.3305,.3441;1.5493,4.1592,-.8329;1.8815,3.5807,-.1016;1.1471,4.9108,-.3864;.3678,.0723,-1.2745;.0877,1.0038,-1.4142;1.3378,.0992,-1.1677;1.4025,-3.3845,-1.1101;.4707,-3.5453,-.8605;1.3547,-2.6441,-1.7236;-.4659,2.6344,-1.6215;.2796,3.2433,-1.3767;-.7231,2.8622,-2.5202;.0447,-.669,1.3946;-.0141,.2056,1.8416;-.4732,2.0759,3.1343;.0499,-.4396,.4399;-.9561,2.0582,1.6405; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1304.2774690816 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 3.050e-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 0.013 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1797,1.8805,2.2391;-1.2637,-1.6563,1.6379;-2.7884,-.5981,-.8306;-1.8123,-1.4389,-2.1223;-.9784,-.9669,-1.9478;3.0084,.2269,-.4047;2.9475,-.6067,.1235;-1.697,-2.2873,-1.6573;3.8226,.165,-.9134;-2.0533,-2.2561,1.6321;-2.1087,-2.6326,2.5159;-3.26,-.2288,-.0552;-3.0444,-.8519,.6543;2.3437,2.5004,1.1189;1.4903,2.2837,1.5365;2.6003,1.699,.6249;-1.2771,-3.6918,-.5097;-1.5829,-3.2796,.331;-1.7585,-4.5201,-.5962;2.4884,-1.9998,1.0146;1.6754,-1.5779,1.3491;2.1565,-2.5599,.28;-2.1622,2.2251,.5246;-1.6477,2.4446,-.276;-2.5279,1.3305,.3441;1.5493,4.1592,-.8329;1.8815,3.5807,-.1016;1.1471,4.9108,-.3864;.3678,.0723,-1.2745;.0877,1.0038,-1.4142;1.3378,.0992,-1.1677;1.4025,-3.3845,-1.1101;.4707,-3.5453,-.8605;1.3547,-2.6441,-1.7236;-.4659,2.6344,-1.6215;.2796,3.2433,-1.3767;-.7231,2.8622,-2.5202;.0447,-.669,1.3946;-.0141,.2056,1.8416;-.4732,2.0759,3.1343;.0499,-.4396,.4399;-.9561,2.0582,1.6405; 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 2984 GEPOL Volume 1604.0409 GEPOL Surface-area 1233.6753 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05118646 1304.27746908 -2372.32865554 -4073.51945759 1701.19080205 -0.09685315 -2129.33675546 1061.28556900 2.00637493 69.999891834248 69.999891834248 139.999783668496 -70.154661165044 -6.267007955989 -76.421669121033 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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70.1058 70.4629 70.4943 70.8840 71.1526 71.7206 73.8235 74.2132 74.3728 74.4593 74.6312 74.8134 74.9990 75.1222 75.3955 75.5227 75.9268 76.0553 76.2562 76.5032 687.6066 688.4858 689.2297 689.5936 691.5648 693.3115 693.8222 695.0839 695.4658 695.8720 696.0264 696.1627 696.7775 697.3052 -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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.904578 0.478819 0.445071 -0.943824 0.456086 -0.899632 0.463834 0.449227 0.468615 -0.907440 0.467953 -0.935233 0.447408 -0.942730 0.456349 0.456204 -0.897896 0.471842 0.470642 -0.942785 0.451593 0.450679 -0.953170 0.458385 0.452951 -0.917167 0.463156 0.459946 -0.938015 0.467816 0.462269 -0.912166 0.463235 0.455598 -0.901504 0.473551 0.470629 -0.932018 0.468432 0.468860 0.457993 0.471016 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9046 0.5212 0.5549 8.9438 0.5439 8.8996 0.5362 0.5508 0.5314 8.9074 0.5320 8.9352 0.5526 8.9427 0.5437 0.5438 8.8979 0.5282 0.5294 8.9428 0.5484 0.5493 8.9532 0.5416 0.5470 8.9172 0.5368 0.5401 8.9380 0.5322 0.5377 8.9122 0.5368 0.5444 8.9015 0.5264 0.5294 8.9320 0.5316 0.5311 0.5420 0.5290 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9046 0.4788 0.4451 -0.9438 0.4561 -0.8996 0.4638 0.4492 0.4686 -0.9074 0.4680 -0.9352 0.4474 -0.9427 0.4563 0.4562 -0.8979 0.4718 0.4706 -0.9428 0.4516 0.4507 -0.9532 0.4584 0.4530 -0.9172 0.4632 0.4599 -0.9380 0.4678 0.4623 -0.9122 0.4632 0.4556 -0.9015 0.4736 0.4706 -0.9320 0.4684 0.4689 0.4580 0.4710 1.6818 0.7906 0.8310 1.5957 0.8114 1.6820 0.8116 0.8213 0.7658 1.6745 0.7671 1.6015 0.8168 1.6020 0.8137 0.8146 1.6869 0.8008 0.7639 1.6039 0.8159 0.8232 1.5919 0.8110 0.8237 1.6291 0.8133 0.7727 1.6417 0.8055 0.8088 1.6293 0.8091 0.7805 1.6872 0.8018 0.7635 1.6580 0.8069 0.7654 0.8146 0.8051 1.6818 0.7906 0.8310 1.5957 0.8114 1.6820 0.8116 0.8213 0.7658 1.6745 0.7671 1.6015 0.8168 1.6020 0.8137 0.8146 1.6869 0.8008 0.7639 1.6039 0.8159 0.8232 1.5919 0.8110 0.8237 1.6291 0.8133 0.7727 1.6417 0.8055 0.8088 1.6293 0.8091 0.7805 1.6872 0.8018 0.7635 1.6580 0.8069 0.7654 0.8146 0.8051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1160 0.1529 0.7626 0.6110 0.6225 0.1631 0.1525 0.6796 0.6986 0.6993 0.1112 0.6302 0.7633 0.1233 0.1275 0.1786 0.1210 0.7640 0.1576 0.7208 0.1543 0.6942 0.6898 0.1746 0.6389 0.7616 0.1289 0.6996 0.6778 0.1176 0.1465 0.6853 0.6681 0.1895 0.1248 0.6392 0.7734 0.1842 0.6531 0.6743 0.1424 0.1465 0.6787 0.7715 0.6145 0.7610 0.6505 0.6628 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019357016 -1067.934051477913 -0.20909 0.10846 -0.10063 -0.21940 -0.03008 -0.24948 0.57871 0.07436 0.65307 0.70631 1.79529 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1816,1.8867,2.2381;-1.2661,-1.6602,1.64;-2.7942,-.603,-.8369;-1.8161,-1.4497,-2.124;-.9832,-.9767,-1.9505;3.006,.227,-.4125;2.9454,-.6079,.1126;-1.699,-2.2961,-1.6563;3.8165,.1631,-.9272;-2.0555,-2.2586,1.6331;-2.1145,-2.6329,2.5175;-3.2635,-.2294,-.0624;-3.0511,-.8517,.6484;2.3511,2.5,1.1183;1.4975,2.2843,1.5351;2.6042,1.7007,.6202;-1.2731,-3.6988,-.5054;-1.5795,-3.2866,.3348;-1.7549,-4.5268,-.5922;2.4885,-1.9967,1.0169;1.6738,-1.5752,1.3481;2.1602,-2.5586,.2832;-2.1697,2.2303,.5232;-1.6549,2.4483,-.2772;-2.5352,1.336,.3433;1.5549,4.169,-.8234;1.8875,3.588,-.0947;1.1506,4.9174,-.3735;.3676,.0738,-1.2795;.0888,1.0054,-1.4166;1.3374,.0992,-1.172;1.4059,-3.3937,-1.107;.4741,-3.5551,-.8591;1.3572,-2.6608,-1.7244;-.461,2.642,-1.6163;.2826,3.2511,-1.3685;-.7167,2.8746,-2.5142;.0473,-.667,1.3965;-.0121,.2078,1.8432;-.4755,2.0808,3.1335;.0505,-.4377,.4417;-.9579,2.0642,1.6407; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1302.8397196397 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 3.066e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1816,1.8867,2.2381;-1.2661,-1.6602,1.64;-2.7942,-.603,-.8369;-1.8161,-1.4497,-2.124;-.9832,-.9767,-1.9505;3.006,.227,-.4125;2.9454,-.6079,.1126;-1.699,-2.2961,-1.6563;3.8165,.1631,-.9272;-2.0555,-2.2586,1.6331;-2.1145,-2.6329,2.5175;-3.2635,-.2294,-.0624;-3.0511,-.8517,.6484;2.3511,2.5,1.1183;1.4975,2.2843,1.5351;2.6042,1.7007,.6202;-1.2731,-3.6988,-.5054;-1.5795,-3.2866,.3348;-1.7549,-4.5268,-.5922;2.4885,-1.9967,1.0169;1.6738,-1.5752,1.3481;2.1602,-2.5586,.2832;-2.1697,2.2303,.5232;-1.6549,2.4483,-.2772;-2.5352,1.336,.3433;1.5549,4.169,-.8234;1.8875,3.588,-.0947;1.1506,4.9174,-.3735;.3676,.0738,-1.2795;.0888,1.0054,-1.4166;1.3374,.0992,-1.172;1.4059,-3.3937,-1.107;.4741,-3.5551,-.8591;1.3572,-2.6608,-1.7244;-.461,2.642,-1.6163;.2826,3.2511,-1.3685;-.7167,2.8746,-2.5142;.0473,-.667,1.3965;-.0121,.2078,1.8432;-.4755,2.0808,3.1335;.0505,-.4377,.4417;-.9579,2.0642,1.6407; 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 2986 GEPOL Volume 1604.8875 GEPOL Surface-area 1235.0845 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05082442 1302.83971964 -2370.89054406 -4070.65388890 1699.76334484 -0.09691108 -2129.34678125 1061.29595683 2.00636474 69.999886268548 69.999886268548 139.999772537096 -70.155722795753 -6.266482746962 -76.422205542715 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9044 0.5216 0.5549 8.9432 0.5443 8.8994 0.5362 0.5507 0.5313 8.9070 0.5320 8.9350 0.5528 8.9421 0.5438 0.5437 8.8977 0.5282 0.5293 8.9428 0.5484 0.5495 8.9526 0.5418 0.5472 8.9172 0.5369 0.5402 8.9381 0.5327 0.5380 8.9124 0.5369 0.5445 8.9013 0.5269 0.5295 8.9313 0.5317 0.5312 0.5424 0.5294 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9044 0.4784 0.4451 -0.9432 0.4557 -0.8994 0.4638 0.4493 0.4687 -0.9070 0.4680 -0.9350 0.4472 -0.9421 0.4562 0.4563 -0.8977 0.4718 0.4707 -0.9428 0.4516 0.4505 -0.9526 0.4582 0.4528 -0.9172 0.4631 0.4598 -0.9381 0.4673 0.4620 -0.9124 0.4631 0.4555 -0.9013 0.4731 0.4705 -0.9313 0.4683 0.4688 0.4576 0.4706 1.6815 0.7911 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0.1209 0.7640 0.1571 0.7218 0.1532 0.6953 0.6900 0.1743 0.6395 0.7616 0.1288 0.6991 0.6788 0.1183 0.1455 0.6860 0.6694 0.1884 0.1243 0.6396 0.7735 0.1836 0.6545 0.6743 0.1419 0.1458 0.6790 0.7719 0.6157 0.7612 0.6513 0.6639 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019304325 -1067.934073351264 -0.22508 0.10671 -0.11836 -0.23167 -0.03214 -0.26381 0.57227 0.07905 0.65132 0.71262 1.81133 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1824,1.8897,2.2373;-1.2693,-1.6601,1.6411;-2.7951,-.6044,-.8393;-1.8183,-1.4559,-2.1246;-.9857,-.9819,-1.9532;3.0038,.2265,-.4195;2.9456,-.604,.1128;-1.6996,-2.3016,-1.6559;3.8145,.1608,-.9333;-2.0567,-2.2604,1.6339;-2.1156,-2.6339,2.5186;-3.2666,-.2308,-.0661;-3.0533,-.8513,.6459;2.3549,2.4994,1.1177;1.5011,2.2844,1.5339;2.6067,1.7006,.6179;-1.2711,-3.7031,-.5031;-1.5787,-3.2901,.3362;-1.7528,-4.5313,-.5895;2.4885,-1.9948,1.0159;1.6742,-1.5721,1.3469;2.1595,-2.5589,.2843;-2.1741,2.2317,.5225;-1.6574,2.4531,-.2757;-2.5361,1.3369,.3393;1.5576,4.1752,-.818;1.8916,3.5924,-.0914;1.1533,4.9221,-.3655;.3653,.0742,-1.2821;.0877,1.0063,-1.4174;1.3351,.0987,-1.1739;1.4078,-3.4013,-1.1063;.4763,-3.5611,-.8561;1.3589,-2.6679,-1.7247;-.459,2.6472,-1.6128;.2853,3.2551,-1.3648;-.7138,2.8811,-2.5107;.0474,-.6657,1.3964;-.0116,.2093,1.8423;-.4761,2.0836,3.1328;.0494,-.4371,.4417;-.9594,2.0658,1.6409; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1302.0456186997 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 3.074e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1824,1.8897,2.2373;-1.2693,-1.6601,1.6411;-2.7951,-.6044,-.8393;-1.8183,-1.4559,-2.1246;-.9857,-.9819,-1.9532;3.0038,.2265,-.4195;2.9456,-.604,.1128;-1.6996,-2.3016,-1.6559;3.8145,.1608,-.9333;-2.0567,-2.2604,1.6339;-2.1156,-2.6339,2.5186;-3.2666,-.2308,-.0661;-3.0533,-.8513,.6459;2.3549,2.4994,1.1177;1.5011,2.2844,1.5339;2.6067,1.7006,.6179;-1.2711,-3.7031,-.5031;-1.5787,-3.2901,.3362;-1.7528,-4.5313,-.5895;2.4885,-1.9948,1.0159;1.6742,-1.5721,1.3469;2.1595,-2.5589,.2843;-2.1741,2.2317,.5225;-1.6574,2.4531,-.2757;-2.5361,1.3369,.3393;1.5576,4.1752,-.818;1.8916,3.5924,-.0914;1.1533,4.9221,-.3655;.3653,.0742,-1.2821;.0877,1.0063,-1.4174;1.3351,.0987,-1.1739;1.4078,-3.4013,-1.1063;.4763,-3.5611,-.8561;1.3589,-2.6679,-1.7247;-.459,2.6472,-1.6128;.2853,3.2551,-1.3648;-.7138,2.8811,-2.5107;.0474,-.6657,1.3964;-.0116,.2093,1.8423;-.4761,2.0836,3.1328;.0494,-.4371,.4417;-.9594,2.0658,1.6409; 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 2987 GEPOL Volume 1605.5861 GEPOL Surface-area 1235.9336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05060358 1302.04561870 -2370.09622228 -4069.05715802 1698.96093574 -0.09702670 -2129.33799754 1061.28739395 2.00637265 69.999890924605 69.999890924605 139.999781849211 -70.154906286155 -6.266135612078 -76.421041898233 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9043 0.5217 0.5549 8.9429 0.5444 8.8992 0.5362 0.5507 0.5312 8.9069 0.5319 8.9349 0.5529 8.9417 0.5438 0.5436 8.8976 0.5282 0.5293 8.9428 0.5483 0.5496 8.9525 0.5419 0.5473 8.9172 0.5369 0.5402 8.9381 0.5329 0.5380 8.9123 0.5370 0.5445 8.9012 0.5270 0.5296 8.9312 0.5317 0.5312 0.5425 0.5295 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9043 0.4783 0.4451 -0.9429 0.4556 -0.8992 0.4638 0.4493 0.4688 -0.9069 0.4681 -0.9349 0.4471 -0.9417 0.4562 0.4564 -0.8976 0.4718 0.4707 -0.9428 0.4517 0.4504 -0.9525 0.4581 0.4527 -0.9172 0.4631 0.4598 -0.9381 0.4671 0.4620 -0.9123 0.4630 0.4555 -0.9012 0.4730 0.4704 -0.9312 0.4683 0.4688 0.4575 0.4705 1.6813 0.7913 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0.7223 0.1527 0.6957 0.6902 0.1741 0.6397 0.7616 0.1288 0.6989 0.6792 0.1184 0.1453 0.6862 0.6699 0.1879 0.1241 0.6398 0.7736 0.1833 0.6551 0.6741 0.1416 0.1454 0.6793 0.7720 0.6161 0.7612 0.6516 0.6642 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019279305 -1067.934034170531 -0.21592 0.10801 -0.10791 -0.22408 -0.03279 -0.25687 0.58371 0.08128 0.66498 0.72099 1.83261 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1824,1.891,2.2367;-1.2699,-1.6617,1.6417;-2.796,-.6061,-.8407;-1.8183,-1.4602,-2.1248;-.9862,-.9852,-1.9533;3.0033,.2275,-.4219;2.9448,-.6047,.1078;-1.6996,-2.3059,-1.6557;3.8127,.1621,-.9377;-2.0576,-2.2612,1.6345;-2.1166,-2.6344,2.5194;-3.2665,-.2311,-.0675;-3.0547,-.852,.6445;2.3573,2.4993,1.1181;1.5032,2.2849,1.5341;2.6083,1.7004,.6179;-1.2705,-3.7064,-.5012;-1.5784,-3.2926,.3374;-1.7522,-4.5347,-.5871;2.4878,-1.9927,1.0148;1.6735,-1.5697,1.3456;2.1587,-2.5588,.2845;-2.175,2.2326,.5213;-1.6576,2.454,-.2764;-2.5365,1.3377,.3383;1.5596,4.1795,-.8144;1.8943,3.5956,-.0889;1.1564,4.9262,-.3608;.3632,.0744,-1.2832;.0862,1.0069,-1.4173;1.3333,.0991,-1.1749;1.4094,-3.4068,-1.1045;.478,-3.5665,-.8534;1.3602,-2.6732,-1.7256;-.4572,2.651,-1.6112;.2859,3.2595,-1.3614;-.7115,2.886,-2.5089;.0456,-.6642,1.3949;-.0139,.2104,1.841;-.4765,2.0851,3.1321;.0465,-.4355,.4406;-.959,2.0674,1.6403; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.6467192019 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 3.080e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1824,1.891,2.2367;-1.2699,-1.6617,1.6417;-2.796,-.6061,-.8407;-1.8183,-1.4602,-2.1248;-.9862,-.9852,-1.9533;3.0033,.2275,-.4219;2.9448,-.6047,.1078;-1.6996,-2.3059,-1.6557;3.8127,.1621,-.9377;-2.0576,-2.2612,1.6345;-2.1166,-2.6344,2.5194;-3.2665,-.2311,-.0675;-3.0547,-.852,.6445;2.3573,2.4993,1.1181;1.5032,2.2849,1.5341;2.6083,1.7004,.6179;-1.2705,-3.7064,-.5012;-1.5784,-3.2926,.3374;-1.7522,-4.5347,-.5871;2.4878,-1.9927,1.0148;1.6735,-1.5697,1.3456;2.1587,-2.5588,.2845;-2.175,2.2326,.5213;-1.6576,2.454,-.2764;-2.5365,1.3377,.3383;1.5596,4.1795,-.8144;1.8943,3.5956,-.0889;1.1564,4.9262,-.3608;.3632,.0744,-1.2832;.0862,1.0069,-1.4173;1.3333,.0991,-1.1749;1.4094,-3.4068,-1.1045;.478,-3.5665,-.8534;1.3602,-2.6732,-1.7256;-.4572,2.651,-1.6112;.2859,3.2595,-1.3614;-.7115,2.886,-2.5089;.0456,-.6642,1.3949;-.0139,.2104,1.841;-.4765,2.0851,3.1321;.0465,-.4355,.4406;-.959,2.0674,1.6403; 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 2990 GEPOL Volume 1605.9781 GEPOL Surface-area 1236.4507 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05059065 1301.64671920 -2369.69730985 -4068.27091711 1698.57360726 -0.09705420 -2129.33302507 1061.28243442 2.00637734 69.999901805486 69.999901805486 139.999803610972 -70.154080102049 -6.265948971301 -76.420029073351 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.7225 0.1525 0.6960 0.6902 0.1739 0.6399 0.7616 0.1287 0.6989 0.6793 0.1184 0.1454 0.6863 0.6702 0.1876 0.1240 0.6399 0.7736 0.1831 0.6556 0.6742 0.1416 0.1450 0.6793 0.7720 0.6165 0.7613 0.6518 0.6644 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019266553 -1067.934090478880 -0.21962 0.10829 -0.11133 -0.22533 -0.03440 -0.25973 0.58262 0.08119 0.66381 0.72145 1.83378 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1823,1.8959,2.2347;-1.2758,-1.6621,1.6431;-2.7973,-.6121,-.8441;-1.8186,-1.4726,-2.1253;-.9877,-.9946,-1.9559;2.9993,.2289,-.4319;2.9425,-.6002,.1028;-1.6992,-2.3162,-1.6524;3.8073,.1612,-.9493;-2.0603,-2.2649,1.6358;-2.1192,-2.6354,2.5219;-3.2674,-.2332,-.0727;-3.057,-.8517,.6417;2.3646,2.4982,1.119;1.5097,2.284,1.533;2.6128,1.7017,.613;-1.2682,-3.7158,-.4959;-1.5758,-3.3007,.3421;-1.7504,-4.5438,-.5807;2.4849,-1.9868,1.0127;1.6684,-1.5659,1.3408;2.1606,-2.5553,.2821;-2.178,2.2345,.518;-1.6589,2.457,-.2781;-2.5388,1.3397,.3342;1.5663,4.1921,-.8031;1.9016,3.6048,-.0806;1.1611,4.9358,-.3461;.3562,.0758,-1.2872;.0824,1.0097,-1.4177;1.3267,.0989,-1.1786;1.4136,-3.4205,-1.099;.4819,-3.5822,-.8495;1.3635,-2.6893,-1.7259;-.4516,2.6627,-1.6055;.2927,3.2689,-1.354;-.7054,2.901,-2.5026;.0399,-.6606,1.3916;-.0165,.2144,1.8365;-.4763,2.0888,3.1303;.0406,-.4336,.4373;-.96,2.0702,1.6398; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.5742061402 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 3.094e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1823,1.8959,2.2347;-1.2758,-1.6621,1.6431;-2.7973,-.6121,-.8441;-1.8186,-1.4726,-2.1253;-.9877,-.9946,-1.9559;2.9993,.2289,-.4319;2.9425,-.6002,.1028;-1.6992,-2.3162,-1.6524;3.8073,.1612,-.9493;-2.0603,-2.2649,1.6358;-2.1192,-2.6354,2.5219;-3.2674,-.2332,-.0727;-3.057,-.8517,.6417;2.3646,2.4982,1.119;1.5097,2.284,1.533;2.6128,1.7017,.613;-1.2682,-3.7158,-.4959;-1.5758,-3.3007,.3421;-1.7504,-4.5438,-.5807;2.4849,-1.9868,1.0127;1.6684,-1.5659,1.3408;2.1606,-2.5553,.2821;-2.178,2.2345,.518;-1.6589,2.457,-.2781;-2.5388,1.3397,.3342;1.5663,4.1921,-.8031;1.9016,3.6048,-.0806;1.1611,4.9358,-.3461;.3562,.0758,-1.2872;.0824,1.0097,-1.4177;1.3267,.0989,-1.1786;1.4136,-3.4205,-1.099;.4819,-3.5822,-.8495;1.3635,-2.6893,-1.7259;-.4516,2.6627,-1.6055;.2927,3.2689,-1.354;-.7054,2.901,-2.5026;.0399,-.6606,1.3916;-.0165,.2144,1.8365;-.4763,2.0888,3.1303;.0406,-.4336,.4373;-.96,2.0702,1.6398; 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 2995 GEPOL Volume 1606.9104 GEPOL Surface-area 1237.7527 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05040076 1300.57420614 -2368.62460690 -4066.13511101 1697.51050411 -0.09716626 -2129.32480889 1061.27440813 2.00638477 69.999923463623 69.999923463623 139.999846927246 -70.152817730949 -6.265501155048 -76.418318885997 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9040 0.5221 0.5549 8.9427 0.5445 8.8991 0.5361 0.5508 0.5312 8.9065 0.5320 8.9343 0.5532 8.9411 0.5441 0.5437 8.8973 0.5284 0.5294 8.9427 0.5484 0.5500 8.9522 0.5419 0.5477 8.9172 0.5370 0.5403 8.9373 0.5334 0.5382 8.9120 0.5371 0.5443 8.9009 0.5275 0.5297 8.9310 0.5320 0.5313 0.5428 0.5299 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9040 0.4779 0.4451 -0.9427 0.4555 -0.8991 0.4639 0.4492 0.4688 -0.9065 0.4680 -0.9343 0.4468 -0.9411 0.4559 0.4563 -0.8973 0.4716 0.4706 -0.9427 0.4516 0.4500 -0.9522 0.4581 0.4523 -0.9172 0.4630 0.4597 -0.9373 0.4666 0.4618 -0.9120 0.4629 0.4557 -0.9009 0.4725 0.4703 -0.9310 0.4680 0.4687 0.4572 0.4701 1.6812 0.7916 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0.1776 0.1207 0.7641 0.1564 0.7233 0.1517 0.6969 0.6904 0.1734 0.6404 0.7616 0.1284 0.6988 0.6794 0.1186 0.1454 0.6864 0.6711 0.1867 0.1240 0.6404 0.7737 0.1825 0.6570 0.6743 0.1415 0.1440 0.6796 0.7721 0.6175 0.7614 0.6523 0.6647 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019233103 -1067.934106691592 -0.21883 0.11061 -0.10823 -0.22875 -0.03777 -0.26652 0.58318 0.08147 0.66466 0.72423 1.84086 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1823,1.8971,2.2338;-1.2762,-1.6634,1.6428;-2.797,-.6143,-.8449;-1.8182,-1.4765,-2.1249;-.9879,-.997,-1.9566;2.9975,.2299,-.4348;2.9406,-.5996,.0992;-1.6975,-2.3194,-1.6512;3.8049,.1616,-.9534;-2.061,-2.2658,1.6362;-2.1197,-2.6357,2.5226;-3.2675,-.2342,-.0743;-3.058,-.8519,.6409;2.3666,2.4977,1.1191;1.5114,2.284,1.5326;2.6136,1.7018,.6118;-1.2671,-3.7189,-.4938;-1.5763,-3.3027,.3431;-1.7494,-4.547,-.5783;2.4839,-1.9846,1.011;1.6682,-1.5625,1.3391;2.158,-2.5566,.2838;-2.1789,2.2345,.5169;-1.6586,2.4588,-.278;-2.5377,1.3392,.3317;1.5681,4.1956,-.7995;1.9045,3.6069,-.0788;1.1633,4.9383,-.3403;.3541,.0766,-1.2888;.0812,1.0107,-1.4182;1.3244,.099,-1.1799;1.4147,-3.4249,-1.098;.4833,-3.5852,-.8469;1.3644,-2.6946,-1.7249;-.4497,2.6661,-1.6039;.2933,3.2729,-1.3503;-.703,2.9061,-2.5006;.0383,-.6597,1.3903;-.0181,.2152,1.8354;-.4764,2.0898,3.1294;.0381,-.4328,.4359;-.9596,2.0722,1.6388; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.3581020138 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 3.096e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1823,1.8971,2.2338;-1.2762,-1.6634,1.6428;-2.797,-.6143,-.8449;-1.8182,-1.4765,-2.1249;-.9879,-.997,-1.9566;2.9975,.2299,-.4348;2.9406,-.5996,.0992;-1.6975,-2.3194,-1.6512;3.8049,.1616,-.9534;-2.061,-2.2658,1.6362;-2.1197,-2.6357,2.5226;-3.2675,-.2342,-.0743;-3.058,-.8519,.6409;2.3666,2.4977,1.1191;1.5114,2.284,1.5326;2.6136,1.7018,.6118;-1.2671,-3.7189,-.4938;-1.5763,-3.3027,.3431;-1.7494,-4.547,-.5783;2.4839,-1.9846,1.011;1.6682,-1.5625,1.3391;2.158,-2.5566,.2838;-2.1789,2.2345,.5169;-1.6586,2.4588,-.278;-2.5377,1.3392,.3317;1.5681,4.1956,-.7995;1.9045,3.6069,-.0788;1.1633,4.9383,-.3403;.3541,.0766,-1.2888;.0812,1.0107,-1.4182;1.3244,.099,-1.1799;1.4147,-3.4249,-1.098;.4833,-3.5852,-.8469;1.3644,-2.6946,-1.7249;-.4497,2.6661,-1.6039;.2933,3.2729,-1.3503;-.703,2.9061,-2.5006;.0383,-.6597,1.3903;-.0181,.2152,1.8354;-.4764,2.0898,3.1294;.0381,-.4328,.4359;-.9596,2.0722,1.6388; 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 2996 GEPOL Volume 1606.9543 GEPOL Surface-area 1237.8578 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05041537 1300.35810201 -2368.40851739 -4065.69918094 1697.29066355 -0.09721783 -2129.32774414 1061.27732877 2.00638201 69.999933170562 69.999933170562 139.999866341124 -70.152932207164 -6.265450392754 -76.418382599917 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9039 0.5221 0.5549 8.9427 0.5445 8.8991 0.5360 0.5508 0.5312 8.9065 0.5320 8.9343 0.5532 8.9411 0.5441 0.5437 8.8973 0.5284 0.5294 8.9427 0.5484 0.5499 8.9521 0.5419 0.5477 8.9172 0.5370 0.5403 8.9372 0.5335 0.5383 8.9121 0.5370 0.5443 8.9009 0.5275 0.5298 8.9309 0.5321 0.5313 0.5428 0.5300 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9039 0.4779 0.4451 -0.9427 0.4555 -0.8991 0.4640 0.4492 0.4688 -0.9065 0.4680 -0.9343 0.4468 -0.9411 0.4559 0.4563 -0.8973 0.4716 0.4706 -0.9427 0.4516 0.4501 -0.9521 0.4581 0.4523 -0.9172 0.4630 0.4597 -0.9372 0.4665 0.4617 -0.9121 0.4630 0.4557 -0.9009 0.4725 0.4702 -0.9309 0.4679 0.4687 0.4572 0.4700 1.6813 0.7917 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0.7235 0.1515 0.6971 0.6903 0.1733 0.6405 0.7616 0.1284 0.6988 0.6795 0.1187 0.1453 0.6864 0.6713 0.1866 0.1239 0.6405 0.7737 0.1824 0.6573 0.6744 0.1414 0.1438 0.6795 0.7722 0.6177 0.7614 0.6524 0.6647 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019227278 -1067.934165213252 -0.21897 0.11109 -0.10788 -0.22630 -0.03802 -0.26432 0.58757 0.08204 0.66961 0.72793 1.85024 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1818,1.8969,2.2329;-1.2766,-1.6625,1.6418;-2.7957,-.6146,-.8444;-1.8165,-1.4767,-2.124;-.9867,-.9968,-1.955;2.9955,.2305,-.4353;2.9386,-.5989,.099;-1.6955,-2.3196,-1.6507;3.8028,.1619,-.954;-2.0605,-2.2665,1.6361;-2.1184,-2.6356,2.5229;-3.2663,-.2347,-.074;-3.0576,-.8529,.6411;2.3666,2.497,1.1192;1.5111,2.284,1.5325;2.6126,1.7012,.6114;-1.2672,-3.7195,-.4933;-1.5752,-3.303,.3438;-1.7496,-4.5476,-.5768;2.4825,-1.9833,1.0104;1.666,-1.5624,1.338;2.1577,-2.5558,.2833;-2.1776,2.2337,.5161;-1.6566,2.458,-.2785;-2.5364,1.3384,.3308;1.5685,4.1955,-.7982;1.9047,3.6067,-.0777;1.1641,4.938,-.3387;.353,.0776,-1.2895;.0799,1.0116,-1.4185;1.3232,.0998,-1.1815;1.4145,-3.4245,-1.0966;.4831,-3.5841,-.8455;1.3638,-2.6971,-1.7244;-.449,2.6673,-1.6038;.2943,3.2733,-1.3497;-.7022,2.908,-2.5003;.0368,-.6599,1.3893;-.0191,.215,1.8348;-.4754,2.0895,3.1286;.0366,-.4327,.4346;-.9596,2.0714,1.638; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.6488956447 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 3.092e-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 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1818,1.8969,2.2329;-1.2766,-1.6625,1.6418;-2.7957,-.6146,-.8444;-1.8165,-1.4767,-2.124;-.9867,-.9968,-1.955;2.9955,.2305,-.4353;2.9386,-.5989,.099;-1.6955,-2.3196,-1.6507;3.8028,.1619,-.954;-2.0605,-2.2665,1.6361;-2.1184,-2.6356,2.5229;-3.2663,-.2347,-.074;-3.0576,-.8529,.6411;2.3666,2.497,1.1192;1.5111,2.284,1.5325;2.6126,1.7012,.6114;-1.2672,-3.7195,-.4933;-1.5752,-3.303,.3438;-1.7496,-4.5476,-.5768;2.4825,-1.9833,1.0104;1.666,-1.5624,1.338;2.1577,-2.5558,.2833;-2.1776,2.2337,.5161;-1.6566,2.458,-.2785;-2.5364,1.3384,.3308;1.5685,4.1955,-.7982;1.9047,3.6067,-.0777;1.1641,4.938,-.3387;.353,.0776,-1.2895;.0799,1.0116,-1.4185;1.3232,.0998,-1.1815;1.4145,-3.4245,-1.0966;.4831,-3.5841,-.8455;1.3638,-2.6971,-1.7244;-.449,2.6673,-1.6038;.2943,3.2733,-1.3497;-.7022,2.908,-2.5003;.0368,-.6599,1.3893;-.0191,.215,1.8348;-.4754,2.0895,3.1286;.0366,-.4327,.4346;-.9596,2.0714,1.638; 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 2994 GEPOL Volume 1606.5819 GEPOL Surface-area 1237.3948 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05049281 1300.64889564 -2368.69938846 -4066.27602953 1697.57664107 -0.09717580 -2129.33537332 1061.28488051 2.00637493 69.999935906446 69.999935906446 139.999871812891 -70.153868422895 -6.265636403450 -76.419504826345 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9039 0.5221 0.5549 8.9428 0.5444 8.8991 0.5360 0.5509 0.5312 8.9065 0.5320 8.9342 0.5532 8.9411 0.5442 0.5437 8.8974 0.5284 0.5294 8.9427 0.5484 0.5499 8.9522 0.5419 0.5477 8.9172 0.5370 0.5403 8.9371 0.5334 0.5382 8.9120 0.5370 0.5444 8.9009 0.5275 0.5298 8.9308 0.5321 0.5313 0.5427 0.5300 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9039 0.4779 0.4451 -0.9428 0.4556 -0.8991 0.4640 0.4491 0.4688 -0.9065 0.4680 -0.9342 0.4468 -0.9411 0.4558 0.4563 -0.8974 0.4716 0.4706 -0.9427 0.4516 0.4501 -0.9522 0.4581 0.4523 -0.9172 0.4630 0.4597 -0.9371 0.4666 0.4618 -0.9120 0.4630 0.4556 -0.9009 0.4725 0.4702 -0.9308 0.4679 0.4687 0.4573 0.4700 1.6813 0.7916 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0.7235 0.1515 0.6970 0.6902 0.1733 0.6404 0.7616 0.1284 0.6986 0.6794 0.1188 0.1454 0.6862 0.6713 0.1866 0.1240 0.6405 0.7737 0.1824 0.6573 0.6743 0.1414 0.1437 0.6795 0.7723 0.6177 0.7614 0.6523 0.6646 0 14 0 38 0 39 0 41 1 9 1 37 2 3 2 11 3 4 3 7 4 28 5 6 5 8 5 15 5 30 6 19 7 16 9 10 9 17 11 12 11 24 13 14 13 15 13 26 16 17 16 18 16 32 19 20 19 21 20 37 21 31 22 23 22 24 22 41 23 34 25 26 25 27 25 35 28 29 28 30 28 40 29 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.019237400 -1067.934173742825 -0.21880 0.11155 -0.10725 -0.22715 -0.03741 -0.26456 0.58804 0.08156 0.66960 0.72791 1.85021 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1818,1.8969,2.2329;-1.2766,-1.6625,1.6418;-2.7957,-.6146,-.8444;-1.8165,-1.4767,-2.124;-.9867,-.9968,-1.955;2.9955,.2305,-.4353;2.9386,-.5989,.099;-1.6955,-2.3196,-1.6507;3.8028,.1619,-.954;-2.0605,-2.2665,1.6361;-2.1184,-2.6356,2.5229;-3.2663,-.2347,-.074;-3.0576,-.8529,.6411;2.3666,2.497,1.1192;1.5111,2.284,1.5325;2.6126,1.7012,.6114;-1.2672,-3.7195,-.4933;-1.5752,-3.303,.3438;-1.7496,-4.5476,-.5768;2.4825,-1.9833,1.0104;1.666,-1.5624,1.338;2.1577,-2.5558,.2833;-2.1776,2.2337,.5161;-1.6566,2.458,-.2785;-2.5364,1.3384,.3308;1.5685,4.1955,-.7982;1.9047,3.6067,-.0777;1.1641,4.938,-.3387;.353,.0776,-1.2895;.0799,1.0116,-1.4185;1.3232,.0998,-1.1815;1.4145,-3.4245,-1.0966;.4831,-3.5841,-.8455;1.3638,-2.6971,-1.7244;-.449,2.6673,-1.6038;.2943,3.2733,-1.3497;-.7022,2.908,-2.5003;.0368,-.6599,1.3893;-.0191,.215,1.8348;-.4754,2.0895,3.1286;.0366,-.4327,.4346;-.9596,2.0714,1.638; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.6488956447 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 3.092e-02 Time for diagonalization 0.014 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 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.1818,1.8969,2.2329;-1.2766,-1.6625,1.6418;-2.7957,-.6146,-.8444;-1.8165,-1.4767,-2.124;-.9867,-.9968,-1.955;2.9955,.2305,-.4353;2.9386,-.5989,.099;-1.6955,-2.3196,-1.6507;3.8028,.1619,-.954;-2.0605,-2.2665,1.6361;-2.1184,-2.6356,2.5229;-3.2663,-.2347,-.074;-3.0576,-.8529,.6411;2.3666,2.497,1.1192;1.5111,2.284,1.5325;2.6126,1.7012,.6114;-1.2672,-3.7195,-.4933;-1.5752,-3.303,.3438;-1.7496,-4.5476,-.5768;2.4825,-1.9833,1.0104;1.666,-1.5624,1.338;2.1577,-2.5558,.2833;-2.1776,2.2337,.5161;-1.6566,2.458,-.2785;-2.5364,1.3384,.3308;1.5685,4.1955,-.7982;1.9047,3.6067,-.0777;1.1641,4.938,-.3387;.353,.0776,-1.2895;.0799,1.0116,-1.4185;1.3232,.0998,-1.1815;1.4145,-3.4245,-1.0966;.4831,-3.5841,-.8455;1.3638,-2.6971,-1.7244;-.449,2.6673,-1.6038;.2943,3.2733,-1.3497;-.7022,2.908,-2.5003;.0368,-.6599,1.3893;-.0191,.215,1.8348;-.4754,2.0895,3.1286;.0366,-.4327,.4346;-.9596,2.0714,1.638; 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 2994 GEPOL Volume 1606.5819 GEPOL Surface-area 1237.3948 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05040098 1300.64889564 -2368.69929663 -4066.27475367 1697.57545704 -0.09718352 -2129.33371013 1061.28330915 2.00637633 69.999935929288 69.999935929288 139.999871858577 -70.154060597738 -6.265644758175 -76.419705355913 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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