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:-3.6666,-2.0535,.0456;-3.9148,-2.2279,-.8685;-4.2186,-1.3074,.3031;2.2033,.3283,.8584;-.8722,3.9277,-.2214;.8161,-3.5957,1.0258;-1.1381,-1.0772,.0336;-2.0501,-1.4471,.0362;1.7851,1.2613,.7371;.7966,1.2258,1.0905;-.5736,-1.7309,.4891;1.6823,1.4479,-.2618;-1.1422,3.0805,-.5899;-.3726,2.7864,-1.1016;2.8074,-1.0362,1.0394;2.0737,-1.6733,1.1872;.6746,-2.7074,1.3724;.4498,-2.8349,2.3013;-.6289,1.2113,1.3786;-.9358,1.9094,.7574;-.9093,.3663,.9514;-.0042,-.5057,-2.3771;-.4465,-.7506,-1.5327;-.7239,-.2547,-2.9652;1.2316,1.7334,-1.7059;1.9423,1.9295,-2.3258;.7986,.8932,-2.0216;3.3206,-1.0433,1.8557; 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 604.2210397719 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 2.539e-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 0.073 sec Total time needed 0.083 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:-3.6666,-2.0535,.0456;-3.9148,-2.2279,-.8685;-4.2186,-1.3074,.3031;2.2033,.3283,.8584;-.8722,3.9277,-.2214;.8161,-3.5957,1.0258;-1.1381,-1.0772,.0336;-2.0501,-1.4471,.0362;1.7851,1.2613,.7371;.7966,1.2258,1.0905;-.5736,-1.7309,.4891;1.6823,1.4479,-.2618;-1.1422,3.0805,-.5899;-.3726,2.7864,-1.1016;2.8074,-1.0362,1.0394;2.0737,-1.6733,1.1872;.6746,-2.7074,1.3724;.4498,-2.8349,2.3013;-.6289,1.2113,1.3786;-.9358,1.9094,.7574;-.9093,.3663,.9514;-.0042,-.5057,-2.3771;-.4465,-.7506,-1.5327;-.7239,-.2547,-2.9652;1.2316,1.7334,-1.7059;1.9423,1.9295,-2.3258;.7986,.8932,-2.0216;3.3206,-1.0433,1.8557; 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 2016 GEPOL Volume 1058.3217 GEPOL Surface-area 859.0863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04060664 604.22103977 -1291.26164641 -2137.42390455 846.16225814 -0.14211077 -1369.66297777 682.62237113 2.00647244 45.000019901992 45.000019901992 90.000039803984 -45.135312420789 -4.026150799100 -49.161463219888 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 -531.3842 -531.0472 -530.6296 -530.6217 -530.6121 -530.3510 -530.3064 -530.2632 -530.2375 -31.8826 -31.0216 -30.6996 -30.5982 -30.4868 -30.3728 -30.2457 -29.9304 -29.7819 -17.2782 -16.8576 -16.5678 -16.4807 -16.4407 -16.2869 -16.2021 -16.0261 -15.9996 -15.9490 -13.6870 -13.5580 -13.1260 -12.8253 -12.6411 -12.3631 -12.2762 -12.1300 -11.6434 -10.7229 -10.6268 -10.4932 -10.4152 -10.3072 -10.2465 -10.1351 -10.0887 2.7930 3.5179 3.8067 4.5898 4.6529 5.0356 5.6312 6.0508 6.2035 6.8444 7.4075 7.5184 8.3347 8.7343 9.3022 9.4862 9.6370 10.1214 10.2635 20.7510 21.4139 21.9296 22.4038 23.0682 23.2478 23.3840 23.4465 24.0348 24.2498 24.8346 25.2056 25.5078 25.7495 26.0601 26.5171 26.5451 26.8237 27.2153 27.3811 27.7134 27.9758 28.4056 28.5970 29.4033 29.8037 30.1280 30.5888 30.9882 31.2129 31.3909 31.5486 31.5998 32.0586 32.7010 32.8311 32.8909 33.7721 33.9105 34.2439 35.5997 36.4929 36.9499 38.0872 38.4262 39.3471 46.6678 46.6857 46.8124 47.1044 47.6313 47.8048 47.8388 47.8889 47.9577 48.0210 48.1282 48.2163 48.2393 48.2492 48.3103 48.3403 48.4776 48.5286 48.5961 48.6804 48.8573 48.8936 49.1196 49.2788 49.8313 50.2430 50.9660 51.7278 52.5491 53.1432 53.3368 53.6632 53.7933 54.5330 54.9681 64.8378 65.0094 66.4561 68.3203 68.8606 69.7910 70.2219 71.5888 72.1031 72.4552 72.6205 73.0005 74.0665 74.3602 75.0215 75.4887 75.9401 77.9856 78.7331 686.4949 688.0976 689.2028 691.1229 692.4185 694.8060 695.5581 696.6695 698.3968 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 -0.866463 0.473853 0.473808 0.506972 0.465855 0.488228 -0.928551 0.471948 -0.907564 0.497620 0.473190 0.503607 -0.892489 0.460158 -0.899318 0.481032 -0.844542 0.487662 -0.935163 0.462119 0.470014 -0.911225 0.469240 0.463634 -0.900096 0.479359 0.480902 0.476211 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 8.8665 0.5261 0.5262 0.4930 0.5341 0.5118 8.9286 0.5281 8.9076 0.5024 0.5268 0.4964 8.8925 0.5398 8.8993 0.5190 8.8445 0.5123 8.9352 0.5379 0.5300 8.9112 0.5308 0.5364 8.9001 0.5206 0.5191 0.5238 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 -0.8665 0.4739 0.4738 0.5070 0.4659 0.4882 -0.9286 0.4719 -0.9076 0.4976 0.4732 0.5036 -0.8925 0.4602 -0.8993 0.4810 -0.8445 0.4877 -0.9352 0.4621 0.4700 -0.9112 0.4692 0.4636 -0.9001 0.4794 0.4809 0.4762 1.6896 0.7598 0.7597 0.7703 0.7675 0.7459 1.6699 0.8033 1.6734 0.7775 0.7923 0.7732 1.6531 0.8015 1.6713 0.7892 1.7654 0.7464 1.6354 0.8116 0.8044 1.6398 0.8034 0.7693 1.6958 0.7564 0.7933 0.7584 1.6896 0.7598 0.7597 0.7703 0.7675 0.7459 1.6699 0.8033 1.6734 0.7775 0.7923 0.7732 1.6531 0.8015 1.6713 0.7892 1.7654 0.7464 1.6354 0.8116 0.8044 1.6398 0.8034 0.7693 1.6958 0.7564 0.7933 0.7584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7611 0.7610 0.1557 0.5394 0.2293 0.7696 0.7454 0.6454 0.6708 0.1539 0.1461 0.5112 0.5598 0.2676 0.1190 0.2109 0.7135 0.1471 0.6530 0.7583 0.1340 0.7457 0.6654 0.6494 0.6566 0.7703 0.1830 0.7535 0.6073 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 6 22 8 9 8 11 9 18 10 16 11 24 12 13 12 19 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010189477 -686.974187815667 -0.63068 0.62428 -0.00640 -1.53352 -0.21266 -1.74618 -0.25052 0.40207 0.15154 1.75276 4.45516 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:-3.6696,-2.0576,.0475;-3.9092,-2.2253,-.8696;-4.2204,-1.31,.3017;2.2043,.328,.8597;-.8652,3.9259,-.2204;.8173,-3.5905,1.0202;-1.1398,-1.0764,.0351;-2.0518,-1.4472,.0385;1.7843,1.2599,.7376;.7957,1.2261,1.0915;-.5734,-1.7289,.4901;1.6806,1.4442,-.2614;-1.141,3.0816,-.5909;-.3735,2.7839,-1.1033;2.8122,-1.035,1.0389;2.0772,-1.6716,1.1783;.677,-2.704,1.3713;.4515,-2.8351,2.299;-.6308,1.2117,1.3776;-.9368,1.9102,.7563;-.911,.3668,.9498;-.0078,-.5049,-2.3766;-.4463,-.7501,-1.5305;-.7292,-.2537,-2.962;1.2324,1.7313,-1.7054;1.9458,1.9249,-2.3228;.7993,.8915,-2.0207;3.3128,-1.0406,1.8617; 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 604.2524930540 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 2.539e-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 0.013 sec Total time needed 0.019 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:-3.6696,-2.0576,.0475;-3.9092,-2.2253,-.8696;-4.2204,-1.31,.3017;2.2043,.328,.8597;-.8652,3.9259,-.2204;.8173,-3.5905,1.0202;-1.1398,-1.0764,.0351;-2.0518,-1.4472,.0385;1.7843,1.2599,.7376;.7957,1.2261,1.0915;-.5734,-1.7289,.4901;1.6806,1.4442,-.2614;-1.141,3.0816,-.5909;-.3735,2.7839,-1.1033;2.8122,-1.035,1.0389;2.0772,-1.6716,1.1783;.677,-2.704,1.3713;.4515,-2.8351,2.299;-.6308,1.2117,1.3776;-.9368,1.9102,.7563;-.911,.3668,.9498;-.0078,-.5049,-2.3766;-.4463,-.7501,-1.5305;-.7292,-.2537,-2.962;1.2324,1.7313,-1.7054;1.9458,1.9249,-2.3228;.7993,.8915,-2.0207;3.3128,-1.0406,1.8617; 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 2015 GEPOL Volume 1058.4142 GEPOL Surface-area 859.1209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -687.04061302 604.25249305 -1291.29310607 -2137.45211425 846.15900818 -0.14238636 -1369.67264590 682.63203288 2.00645821 45.000019684853 45.000019684853 90.000039369705 -45.136459933181 -4.026225681482 -49.162685614664 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 -531.3879 -531.0460 -530.6355 -530.6223 -530.6086 -530.3536 -530.3004 -530.2645 -530.2393 -31.8851 -31.0264 -30.7049 -30.6040 -30.4922 -30.3818 -30.2493 -29.9325 -29.7814 -17.2816 -16.8574 -16.5750 -16.4864 -16.4464 -16.2896 -16.2022 -16.0259 -16.0039 -15.9505 -13.6866 -13.5552 -13.1334 -12.8237 -12.6472 -12.3662 -12.2831 -12.1337 -11.6458 -10.7231 -10.6307 -10.4967 -10.4154 -10.3070 -10.2474 -10.1351 -10.0894 2.7928 3.5196 3.8095 4.5930 4.6607 5.0383 5.6332 6.0550 6.2088 6.8478 7.4071 7.5206 8.3390 8.7333 9.3046 9.4882 9.6295 10.1194 10.2657 20.7549 21.4108 21.9334 22.4025 23.0713 23.2417 23.3862 23.4484 24.0326 24.2417 24.8334 25.2046 25.5117 25.7559 26.0629 26.5192 26.5471 26.8263 27.2237 27.3908 27.7171 27.9786 28.4057 28.6037 29.4037 29.8018 30.1350 30.5940 30.9908 31.2150 31.3981 31.5551 31.6099 32.0571 32.6975 32.8309 32.8981 33.7822 33.9170 34.2442 35.6073 36.5002 36.9636 38.0925 38.4327 39.3510 46.6646 46.6888 46.8154 47.1028 47.6258 47.7940 47.8318 47.8859 47.9445 48.0196 48.1251 48.2135 48.2390 48.2492 48.3102 48.3412 48.4770 48.5302 48.5941 48.6786 48.8590 48.8934 49.1188 49.2732 49.8332 50.2497 50.9575 51.7302 52.5455 53.1386 53.3388 53.6632 53.7982 54.5306 54.9660 64.8458 65.0179 66.4563 68.3136 68.8578 69.8015 70.2327 71.5772 72.1288 72.4747 72.6357 73.0143 74.1109 74.3875 75.0373 75.4389 75.9441 78.0015 78.7088 686.4995 688.1045 689.2102 691.1269 692.4147 694.8038 695.5583 696.6737 698.3967 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 -0.866384 0.473737 0.473712 0.506944 0.465882 0.488214 -0.928364 0.471837 -0.907693 0.497664 0.473302 0.503551 -0.892434 0.460160 -0.899148 0.481057 -0.844630 0.487671 -0.935264 0.462049 0.470043 -0.911320 0.469259 0.463669 -0.900127 0.479408 0.481004 0.476199 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 8.8664 0.5263 0.5263 0.4931 0.5341 0.5118 8.9284 0.5282 8.9077 0.5023 0.5267 0.4964 8.8924 0.5398 8.8991 0.5189 8.8446 0.5123 8.9353 0.5380 0.5300 8.9113 0.5307 0.5363 8.9001 0.5206 0.5190 0.5238 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 -0.8664 0.4737 0.4737 0.5069 0.4659 0.4882 -0.9284 0.4718 -0.9077 0.4977 0.4733 0.5036 -0.8924 0.4602 -0.8991 0.4811 -0.8446 0.4877 -0.9353 0.4620 0.4700 -0.9113 0.4693 0.4637 -0.9001 0.4794 0.4810 0.4762 1.6897 0.7598 0.7597 0.7703 0.7675 0.7459 1.6702 0.8034 1.6731 0.7775 0.7922 0.7732 1.6532 0.8015 1.6718 0.7892 1.7653 0.7464 1.6353 0.8117 0.8044 1.6396 0.8034 0.7693 1.6957 0.7563 0.7932 0.7584 1.6897 0.7598 0.7597 0.7703 0.7675 0.7459 1.6702 0.8034 1.6731 0.7775 0.7922 0.7732 1.6532 0.8015 1.6718 0.7892 1.7653 0.7464 1.6353 0.8117 0.8044 1.6396 0.8034 0.7693 1.6957 0.7563 0.7932 0.7584 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7612 0.7612 0.1555 0.5393 0.2295 0.7696 0.7454 0.6457 0.6705 0.1542 0.1461 0.5111 0.5597 0.2676 0.1191 0.2111 0.7136 0.1471 0.6533 0.7584 0.1338 0.7457 0.6654 0.6491 0.6566 0.7702 0.1829 0.7534 0.6073 0 1 0 2 0 7 3 8 3 14 4 12 5 16 6 7 6 10 6 20 6 22 8 9 8 11 9 18 10 16 11 24 12 13 12 19 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010194629 -686.974201203346 -0.62609 0.62597 -0.00012 -1.53422 -0.21287 -1.74709 -0.25413 0.40203 0.14790 1.75334 4.45664 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:-3.6696,-2.0576,.0475;-3.9092,-2.2253,-.8696;-4.2204,-1.31,.3017;2.2043,.328,.8597;-.8652,3.9259,-.2204;.8173,-3.5905,1.0202;-1.1398,-1.0764,.0351;-2.0518,-1.4472,.0385;1.7843,1.2599,.7376;.7957,1.2261,1.0915;-.5734,-1.7289,.4901;1.6806,1.4442,-.2614;-1.141,3.0816,-.5909;-.3735,2.7839,-1.1033;2.8122,-1.035,1.0389;2.0772,-1.6716,1.1783;.677,-2.704,1.3713;.4515,-2.8351,2.299;-.6308,1.2117,1.3776;-.9368,1.9102,.7563;-.911,.3668,.9498;-.0078,-.5049,-2.3766;-.4463,-.7501,-1.5305;-.7292,-.2537,-2.962;1.2324,1.7313,-1.7054;1.9458,1.9249,-2.3228;.7993,.8915,-2.0207;3.3128,-1.0406,1.8617; 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 604.2524930540 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 2.539e-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 0.019 sec Total time needed 0.025 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:-3.6696,-2.0576,.0475;-3.9092,-2.2253,-.8696;-4.2204,-1.31,.3017;2.2043,.328,.8597;-.8652,3.9259,-.2204;.8173,-3.5905,1.0202;-1.1398,-1.0764,.0351;-2.0518,-1.4472,.0385;1.7843,1.2599,.7376;.7957,1.2261,1.0915;-.5734,-1.7289,.4901;1.6806,1.4442,-.2614;-1.141,3.0816,-.5909;-.3735,2.7839,-1.1033;2.8122,-1.035,1.0389;2.0772,-1.6716,1.1783;.677,-2.704,1.3713;.4515,-2.8351,2.299;-.6308,1.2117,1.3776;-.9368,1.9102,.7563;-.911,.3668,.9498;-.0078,-.5049,-2.3766;-.4463,-.7501,-1.5305;-.7292,-.2537,-2.962;1.2324,1.7313,-1.7054;1.9458,1.9249,-2.3228;.7993,.8915,-2.0207;3.3128,-1.0406,1.8617; 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 2015 GEPOL Volume 1058.4142 GEPOL Surface-area 859.1209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04058135 604.25249305 -1291.29307440 -2137.45025352 846.15717911 -0.14238604 -1369.67055140 682.62997005 2.00646120 45.000019686502 45.000019686502 90.000039373005 -45.136401173519 -4.026223766245 -49.162624939763 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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46.8164 47.1035 47.6269 47.7951 47.8326 47.8869 47.9456 48.0202 48.1260 48.2144 48.2394 48.2503 48.3108 48.3415 48.4771 48.5309 48.5943 48.6794 48.8595 48.8939 49.1194 49.2742 49.8341 50.2502 50.9583 51.7309 52.5462 53.1390 53.3395 53.6641 53.7988 54.5313 54.9666 64.8468 65.0185 66.4568 68.3150 68.8590 69.8019 70.2330 71.5773 72.1298 72.4753 72.6365 73.0150 74.1125 74.3888 75.0371 75.4390 75.9450 78.0029 78.7095 686.5016 688.1061 689.2124 691.1290 692.4173 694.8068 695.5597 696.6737 698.3983 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 -0.866352 0.473726 0.473701 0.506925 0.465863 0.488196 -0.928400 0.471828 -0.907678 0.497647 0.473310 0.503539 -0.892397 0.460155 -0.899044 0.481039 -0.844592 0.487658 -0.935310 0.462060 0.470060 -0.911277 0.469252 0.463648 -0.900110 0.479397 0.480997 0.476156 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 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