Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5666,.0631,1.9348;1.5862,-.521,1.1382;2.2733,-.2479,2.509;-1.0629,-3.0566,1.087;-2.8262,-1.82,-1.9705;-.7491,.6608,-1.1487;1.4112,-1.4392,-.2825;.8206,-2.1423,.0065;-1.2474,1.7747,.1933;-1.8254,2.5216,.0098;.8393,-.8638,-.8362;-.3469,2.1524,.3474;-1.9236,-2.1026,-1.793;-1.892,-2.2454,-.8188;-1.8016,-2.4688,.8962;-1.5791,-1.6269,1.3604;-.3301,.0793,-1.8127;-.9358,-.6928,-1.9052;1.3297,2.492,.5482;1.5435,1.7112,1.0924;1.6369,2.2526,-.3482;-1.2203,-.1681,2.2038;-.2482,-.1634,2.2761;-1.394,.5366,1.5533;2.0381,1.6419,-2.053;1.2562,1.0731,-2.1453;2.7528,1.0254,-1.8651; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.8037547604 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 3.333e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5666,.0631,1.9348;1.5862,-.521,1.1382;2.2733,-.2479,2.509;-1.0629,-3.0566,1.087;-2.8262,-1.82,-1.9705;-.7491,.6608,-1.1487;1.4112,-1.4392,-.2825;.8206,-2.1423,.0065;-1.2474,1.7747,.1933;-1.8254,2.5216,.0098;.8393,-.8638,-.8362;-.3469,2.1524,.3474;-1.9236,-2.1026,-1.793;-1.892,-2.2454,-.8188;-1.8016,-2.4688,.8962;-1.5791,-1.6269,1.3604;-.3301,.0793,-1.8127;-.9358,-.6928,-1.9052;1.3297,2.492,.5482;1.5435,1.7112,1.0924;1.6369,2.2526,-.3482;-1.2203,-.1681,2.2038;-.2482,-.1634,2.2761;-1.394,.5366,1.5533;2.0381,1.6419,-2.053;1.2562,1.0731,-2.1453;2.7528,1.0254,-1.8651; 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 1939 GEPOL Volume 1048.1852 GEPOL Surface-area 834.7223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59068398 609.80375476 -1296.39443874 -2161.09239354 864.69795480 -0.07657068 -1368.85646765 682.26578367 2.00633903 44.999991530469 44.999991530469 89.999983060938 -45.098338319319 -4.021695333115 -49.120033652434 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2929 -530.2336 -530.1998 -530.1839 -530.0442 -530.0344 -529.9127 -529.8906 -529.8834 -30.5553 -30.2839 -30.2289 -30.1954 -30.0642 -29.8640 -29.7019 -29.4973 -29.4649 -16.2996 -16.1700 -16.0408 -15.9163 -15.8941 -15.7763 -15.6813 -15.6074 -15.5506 -13.3125 -13.0593 -12.8123 -12.5295 -12.3432 -12.1684 -11.9111 -11.7784 -11.4320 -10.1908 -10.1424 -10.0827 -10.0424 -9.9642 -9.9064 -9.8722 -9.8397 -9.7946 2.5413 3.7993 4.3358 4.4304 4.9391 6.0846 6.2961 6.5717 6.8901 8.1557 8.3891 8.5547 8.9610 9.0875 9.3881 9.5723 9.7192 10.0438 22.1571 22.5086 22.9095 23.3522 23.4629 23.8646 24.0413 24.2588 24.5817 25.0097 25.1702 25.3863 25.8995 26.1674 26.4442 26.9580 27.1692 27.5090 27.7420 28.3098 28.3597 28.6901 29.1455 29.2086 29.9403 30.3212 30.9509 31.1232 31.3723 31.7544 32.1976 32.4295 32.5726 33.0246 33.4740 33.6851 34.0943 34.5929 35.0643 35.9332 37.1740 37.8172 38.2266 39.3316 40.2684 46.5652 46.9557 48.0302 48.1068 48.2236 48.3004 48.3221 48.3794 48.4720 48.5356 48.5895 48.6507 48.7076 48.7190 48.8138 48.8789 48.9298 48.9758 49.0126 49.1416 49.2712 49.3192 49.4206 49.6208 50.1870 50.5983 51.7705 52.0611 52.7945 53.4220 53.8058 54.1309 54.3822 54.8754 55.2396 56.2923 67.0627 68.2634 68.4087 69.0983 69.3045 69.5501 69.9664 70.2438 71.6558 73.1073 73.9921 74.2203 74.4315 74.5898 75.1058 75.1529 75.4072 75.9470 687.6319 688.1100 690.5409 691.8755 693.7496 695.0351 695.6332 696.0043 696.5806 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901759 0.468532 0.467070 0.461028 0.458527 0.455022 -0.912912 0.455437 -0.898827 0.469641 0.458690 0.465157 -0.916600 0.461114 -0.918475 0.459636 -0.948316 0.463565 -0.939029 0.452817 0.447130 -0.938025 0.450958 0.454876 -0.901519 0.465215 0.461047 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9018 0.5315 0.5329 0.5390 0.5415 0.5450 8.9129 0.5446 8.8988 0.5304 0.5413 0.5348 8.9166 0.5389 8.9185 0.5404 8.9483 0.5364 8.9390 0.5472 0.5529 8.9380 0.5490 0.5451 8.9015 0.5348 0.5390 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9018 0.4685 0.4671 0.4610 0.4585 0.4550 -0.9129 0.4554 -0.8988 0.4696 0.4587 0.4652 -0.9166 0.4611 -0.9185 0.4596 -0.9483 0.4636 -0.9390 0.4528 0.4471 -0.9380 0.4510 0.4549 -0.9015 0.4652 0.4610 1.6795 0.8043 0.7675 0.7726 0.7740 0.8158 1.6305 0.7861 1.6839 0.7651 0.8178 0.8088 1.6267 0.8144 1.6246 0.8182 1.6217 0.8143 1.6033 0.8170 0.8258 1.6070 0.8192 0.8141 1.6407 0.7992 0.7726 1.6795 0.8043 0.7675 0.7726 0.7740 0.8158 1.6305 0.7861 1.6839 0.7651 0.8178 0.8088 1.6267 0.8144 1.6246 0.8182 1.6217 0.8143 1.6033 0.8170 0.8258 1.6070 0.8192 0.8141 1.6407 0.7992 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6327 0.7649 0.1229 0.1223 0.1668 0.7697 0.7750 0.1333 0.6777 0.7643 0.6604 0.7624 0.6315 0.1195 0.1513 0.1749 0.6559 0.1642 0.1557 0.6493 0.1676 0.6451 0.6942 0.6890 0.1371 0.6971 0.6961 0.7022 0.7728 0 1 0 2 0 19 0 22 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 8 23 10 16 11 18 12 13 12 17 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010879196 -686.521869287741 0.16970 0.05928 0.22898 -0.99104 -0.01916 -1.01020 0.55934 -0.00532 0.55403 1.17468 2.98581 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5652,.0648,1.9361;1.5864,-.5174,1.1381;2.2729,-.2452,2.5095;-1.0618,-3.0566,1.0822;-2.8297,-1.8109,-1.9618;-.7502,.6592,-1.148;1.4136,-1.4352,-.2815;.8275,-2.1437,.0037;-1.2464,1.7742,.1913;-1.8242,2.5214,.0084;.8379,-.8619,-.8332;-.3463,2.1516,.3482;-1.9284,-2.1014,-1.7933;-1.8905,-2.2479,-.82;-1.8025,-2.4721,.8967;-1.5787,-1.6298,1.3595;-.3308,.0774,-1.8116;-.9368,-.6947,-1.9052;1.3305,2.4927,.5471;1.5426,1.7125,1.0929;1.6383,2.2516,-.3485;-1.2218,-.1697,2.202;-.2498,-.1642,2.2755;-1.3952,.5351,1.5514;2.0398,1.6403,-2.0526;1.2572,1.0727,-2.1457;2.7533,1.023,-1.8639; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.7990865026 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 3.326e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5652,.0648,1.9361;1.5864,-.5174,1.1381;2.2729,-.2452,2.5095;-1.0618,-3.0566,1.0822;-2.8297,-1.8109,-1.9618;-.7502,.6592,-1.148;1.4136,-1.4352,-.2815;.8275,-2.1437,.0037;-1.2464,1.7742,.1913;-1.8242,2.5214,.0084;.8379,-.8619,-.8332;-.3463,2.1516,.3482;-1.9284,-2.1014,-1.7933;-1.8905,-2.2479,-.82;-1.8025,-2.4721,.8967;-1.5787,-1.6298,1.3595;-.3308,.0774,-1.8116;-.9368,-.6947,-1.9052;1.3305,2.4927,.5471;1.5426,1.7125,1.0929;1.6383,2.2516,-.3485;-1.2218,-.1697,2.202;-.2498,-.1642,2.2755;-1.3952,.5351,1.5514;2.0398,1.6403,-2.0526;1.2572,1.0727,-2.1457;2.7533,1.023,-1.8639; 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 1941 GEPOL Volume 1048.0951 GEPOL Surface-area 834.7792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59066124 609.79908650 -1296.38974774 -2161.07295365 864.68320591 -0.07664668 -1368.86077014 682.27010890 2.00633261 44.999987741835 44.999987741835 89.999975483670 -45.098917686771 -4.021736356532 -49.120654043303 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2938 -530.2318 -530.2024 -530.1777 -530.0440 -530.0371 -529.9090 -529.8913 -529.8829 -30.5557 -30.2838 -30.2350 -30.1963 -30.0661 -29.8665 -29.7032 -29.4996 -29.4636 -16.2990 -16.1719 -16.0412 -15.9149 -15.8957 -15.7776 -15.6807 -15.6088 -15.5518 -13.3124 -13.0605 -12.8137 -12.5298 -12.3428 -12.1691 -11.9127 -11.7838 -11.4332 -10.1911 -10.1427 -10.0838 -10.0397 -9.9656 -9.9067 -9.8710 -9.8386 -9.7957 2.5411 3.8009 4.3365 4.4292 4.9416 6.0884 6.2941 6.5729 6.8973 8.1510 8.3881 8.5594 8.9641 9.0900 9.3857 9.5802 9.7236 10.0398 22.1544 22.5030 22.9090 23.3458 23.4660 23.8607 24.0436 24.2568 24.5787 25.0093 25.1715 25.3934 25.9023 26.1706 26.4452 26.9585 27.1729 27.5071 27.7486 28.3154 28.3619 28.6908 29.1466 29.2192 29.9274 30.3224 30.9467 31.1197 31.3771 31.7513 32.1945 32.4297 32.5679 33.0243 33.4755 33.6865 34.0938 34.6125 35.0715 35.9277 37.1633 37.8149 38.2198 39.3330 40.2829 46.5671 46.9579 48.0316 48.1050 48.2210 48.2979 48.3129 48.3792 48.4687 48.5338 48.5877 48.6503 48.7057 48.7185 48.8149 48.8787 48.9304 48.9741 49.0106 49.1395 49.2724 49.3168 49.4211 49.6181 50.1864 50.5974 51.7641 52.0575 52.7899 53.4191 53.8103 54.1295 54.3804 54.8755 55.2399 56.2909 67.0475 68.2713 68.4330 69.0697 69.3162 69.5604 69.9681 70.2519 71.6736 73.1043 74.0113 74.2453 74.4196 74.5767 75.0969 75.1743 75.4104 75.9489 687.6347 688.1135 690.5428 691.8638 693.7478 695.0474 695.6336 696.0112 696.5888 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901906 0.468615 0.467037 0.460933 0.458578 0.455099 -0.912955 0.455594 -0.898779 0.469682 0.458737 0.465123 -0.916390 0.460973 -0.918617 0.459563 -0.948411 0.463524 -0.939072 0.452801 0.447116 -0.937955 0.450980 0.454860 -0.901369 0.465149 0.461089 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9019 0.5314 0.5330 0.5391 0.5414 0.5449 8.9130 0.5444 8.8988 0.5303 0.5413 0.5349 8.9164 0.5390 8.9186 0.5404 8.9484 0.5365 8.9391 0.5472 0.5529 8.9380 0.5490 0.5451 8.9014 0.5349 0.5389 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9019 0.4686 0.4670 0.4609 0.4586 0.4551 -0.9130 0.4556 -0.8988 0.4697 0.4587 0.4651 -0.9164 0.4610 -0.9186 0.4596 -0.9484 0.4635 -0.9391 0.4528 0.4471 -0.9380 0.4510 0.4549 -0.9014 0.4651 0.4611 1.6793 0.8042 0.7676 0.7727 0.7740 0.8158 1.6305 0.7858 1.6840 0.7651 0.8178 0.8089 1.6271 0.8146 1.6243 0.8183 1.6216 0.8143 1.6033 0.8170 0.8259 1.6070 0.8192 0.8141 1.6409 0.7992 0.7726 1.6793 0.8042 0.7676 0.7727 0.7740 0.8158 1.6305 0.7858 1.6840 0.7651 0.8178 0.8089 1.6271 0.8146 1.6243 0.8183 1.6216 0.8143 1.6033 0.8170 0.8259 1.6070 0.8192 0.8141 1.6409 0.7992 0.7726 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6324 0.7649 0.1230 0.1223 0.1669 0.7698 0.7750 0.1335 0.6775 0.7645 0.6600 0.7623 0.6315 0.1193 0.1518 0.1749 0.6562 0.1642 0.1556 0.6496 0.1675 0.6451 0.6942 0.6890 0.1371 0.6971 0.6962 0.7025 0.7727 0 1 0 2 0 19 0 22 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 8 23 10 16 11 18 12 13 12 17 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010880413 -686.521866736908 0.17841 0.05984 0.23825 -0.98828 -0.01844 -1.00672 0.56197 -0.00681 0.55515 1.17407 2.98425 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5648,.0672,1.9364;1.5847,-.5172,1.1399;2.2723,-.2422,2.5104;-1.0582,-3.0579,1.0791;-2.8316,-1.8069,-1.9617;-.7503,.6592,-1.1466;1.4159,-1.4322,-.281;.8315,-2.1428,.0025;-1.2458,1.7738,.1913;-1.8242,2.5203,.0074;.8395,-.8609,-.8343;-.3453,2.1518,.3438;-1.9315,-2.1004,-1.7916;-1.8964,-2.2433,-.8179;-1.8017,-2.476,.8971;-1.5791,-1.6334,1.3598;-.3316,.0759,-1.8095;-.939,-.6952,-1.9033;1.3311,2.4931,.547;1.5441,1.7128,1.0924;1.6385,2.2527,-.3488;-1.2227,-.1718,2.2007;-.2507,-.1654,2.2744;-1.3964,.5327,1.5499;2.0411,1.6389,-2.0518;1.2587,1.0714,-2.1453;2.7545,1.0215,-1.8629; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.8191604245 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 3.323e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5648,.0672,1.9364;1.5847,-.5172,1.1399;2.2723,-.2422,2.5104;-1.0582,-3.0579,1.0791;-2.8316,-1.8069,-1.9617;-.7503,.6592,-1.1466;1.4159,-1.4322,-.281;.8315,-2.1428,.0025;-1.2458,1.7738,.1913;-1.8242,2.5203,.0074;.8395,-.8609,-.8343;-.3453,2.1518,.3438;-1.9315,-2.1004,-1.7916;-1.8964,-2.2433,-.8179;-1.8017,-2.476,.8971;-1.5791,-1.6334,1.3598;-.3316,.0759,-1.8095;-.939,-.6952,-1.9033;1.3311,2.4931,.547;1.5441,1.7128,1.0924;1.6385,2.2527,-.3488;-1.2227,-.1718,2.2007;-.2507,-.1654,2.2744;-1.3964,.5327,1.5499;2.0411,1.6389,-2.0518;1.2587,1.0714,-2.1453;2.7545,1.0215,-1.8629; 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 1941 GEPOL Volume 1047.9441 GEPOL Surface-area 834.5611 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59065049 609.81916042 -1296.40981091 -2161.11273946 864.70292855 -0.07667688 -1368.86173455 682.27108406 2.00633116 44.999989786271 44.999989786271 89.999979572542 -45.099091352509 -4.021770061298 -49.120861413808 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2948 -530.2289 -530.2049 -530.1769 -530.0401 -530.0361 -529.9069 -529.8924 -529.8807 -30.5558 -30.2836 -30.2366 -30.1972 -30.0665 -29.8671 -29.7021 -29.4995 -29.4623 -16.2999 -16.1716 -16.0399 -15.9128 -15.8934 -15.7781 -15.6818 -15.6088 -15.5519 -13.3119 -13.0594 -12.8141 -12.5321 -12.3411 -12.1677 -11.9137 -11.7877 -11.4330 -10.1912 -10.1398 -10.0832 -10.0406 -9.9636 -9.9086 -9.8700 -9.8383 -9.7952 2.5415 3.8022 4.3364 4.4286 4.9414 6.0902 6.2921 6.5737 6.9006 8.1484 8.3873 8.5684 8.9675 9.0923 9.3881 9.5852 9.7282 10.0419 22.1572 22.4970 22.9085 23.3419 23.4653 23.8620 24.0426 24.2603 24.5795 25.0076 25.1715 25.3960 25.9022 26.1736 26.4445 26.9577 27.1758 27.5053 27.7505 28.3252 28.3627 28.6906 29.1502 29.2166 29.9242 30.3292 30.9499 31.1199 31.3794 31.7614 32.1970 32.4290 32.5655 33.0202 33.4739 33.6897 34.0868 34.6240 35.0742 35.9185 37.1547 37.8270 38.2271 39.3340 40.2703 46.5686 46.9623 48.0339 48.1083 48.2213 48.2986 48.3124 48.3775 48.4669 48.5341 48.5883 48.6499 48.7062 48.7214 48.8133 48.8779 48.9301 48.9756 49.0120 49.1388 49.2719 49.3152 49.4177 49.6149 50.1910 50.5944 51.7659 52.0600 52.7883 53.4215 53.8046 54.1316 54.3776 54.8722 55.2337 56.2833 67.0319 68.2645 68.4442 69.0951 69.3221 69.5626 69.9790 70.2573 71.6862 73.1005 74.0155 74.2262 74.4276 74.5997 75.1133 75.2073 75.3889 75.9505 687.6363 688.1217 690.5439 691.8601 693.7580 695.0524 695.6401 696.0086 696.5986 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901945 0.468668 0.466999 0.460943 0.458540 0.455087 -0.913026 0.455645 -0.898758 0.469686 0.458782 0.465150 -0.916323 0.460940 -0.918555 0.459526 -0.948538 0.463494 -0.939148 0.452778 0.447127 -0.937922 0.450975 0.454869 -0.901254 0.465153 0.461108 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9019 0.5313 0.5330 0.5391 0.5415 0.5449 8.9130 0.5444 8.8988 0.5303 0.5412 0.5349 8.9163 0.5391 8.9186 0.5405 8.9485 0.5365 8.9391 0.5472 0.5529 8.9379 0.5490 0.5451 8.9013 0.5348 0.5389 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9019 0.4687 0.4670 0.4609 0.4585 0.4551 -0.9130 0.4556 -0.8988 0.4697 0.4588 0.4651 -0.9163 0.4609 -0.9186 0.4595 -0.9485 0.4635 -0.9391 0.4528 0.4471 -0.9379 0.4510 0.4549 -0.9013 0.4652 0.4611 1.6793 0.8041 0.7676 0.7727 0.7740 0.8158 1.6305 0.7857 1.6841 0.7650 0.8178 0.8089 1.6272 0.8146 1.6244 0.8183 1.6214 0.8143 1.6032 0.8171 0.8258 1.6071 0.8191 0.8141 1.6410 0.7992 0.7726 1.6793 0.8041 0.7676 0.7727 0.7740 0.8158 1.6305 0.7857 1.6841 0.7650 0.8178 0.8089 1.6272 0.8146 1.6244 0.8183 1.6214 0.8143 1.6032 0.8171 0.8258 1.6071 0.8191 0.8141 1.6410 0.7992 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6322 0.7650 0.1232 0.1222 0.1671 0.7698 0.7750 0.1337 0.6773 0.7645 0.6597 0.7623 0.6315 0.1192 0.1520 0.1749 0.6562 0.1643 0.1557 0.6497 0.1674 0.6450 0.6940 0.6891 0.1370 0.6971 0.6963 0.7027 0.7727 0 1 0 2 0 19 0 22 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 8 23 10 16 11 18 12 13 12 17 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010880834 -686.521856004481 0.17755 0.06006 0.23760 -0.98198 -0.01835 -1.00033 0.55084 -0.00760 0.54324 1.16285 2.95573 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5638,.0682,1.9364;1.5859,-.5145,1.1385;2.2714,-.2406,2.5105;-1.0574,-3.0605,1.0801;-2.8357,-1.8046,-1.9582;-.75,.6591,-1.1458;1.4174,-1.4313,-.2814;.8326,-2.1407,.004;-1.2454,1.7738,.1898;-1.8235,2.5206,.0059;.8406,-.8598,-.8345;-.3454,2.1517,.3456;-1.9345,-2.0975,-1.7916;-1.8972,-2.2454,-.8188;-1.8003,-2.4777,.8955;-1.579,-1.6352,1.3588;-.3317,.0754,-1.8086;-.9395,-.6952,-1.9019;1.3313,2.4936,.5466;1.5441,1.7138,1.0927;1.6391,2.2524,-.349;-1.2236,-.1731,2.1993;-.2517,-.1667,2.2737;-1.3969,.5314,1.5485;2.0424,1.6378,-2.0516;1.2598,1.0706,-2.145;2.7556,1.0202,-1.8624; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.8391256719 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 3.325e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5638,.0682,1.9364;1.5859,-.5145,1.1385;2.2714,-.2406,2.5105;-1.0574,-3.0605,1.0801;-2.8357,-1.8046,-1.9582;-.75,.6591,-1.1458;1.4174,-1.4313,-.2814;.8326,-2.1407,.004;-1.2454,1.7738,.1898;-1.8235,2.5206,.0059;.8406,-.8598,-.8345;-.3454,2.1517,.3456;-1.9345,-2.0975,-1.7916;-1.8972,-2.2454,-.8188;-1.8003,-2.4777,.8955;-1.579,-1.6352,1.3588;-.3317,.0754,-1.8086;-.9395,-.6952,-1.9019;1.3313,2.4936,.5466;1.5441,1.7138,1.0927;1.6391,2.2524,-.349;-1.2236,-.1731,2.1993;-.2517,-.1667,2.2737;-1.3969,.5314,1.5485;2.0424,1.6378,-2.0516;1.2598,1.0706,-2.145;2.7556,1.0202,-1.8624; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1942 GEPOL Volume 1047.9115 GEPOL Surface-area 834.5588 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59066341 609.83912567 -1296.42978908 -2161.15757095 864.72778186 -0.07660206 -1368.86047515 682.26981174 2.00633305 44.999990333771 44.999990333771 89.999980667542 -45.098958642006 -4.021777411048 -49.120736053054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2957 -530.2310 -530.2037 -530.1751 -530.0408 -530.0370 -529.9038 -529.8927 -529.8804 -30.5554 -30.2831 -30.2349 -30.1967 -30.0658 -29.8661 -29.7006 -29.4989 -29.4602 -16.2996 -16.1711 -16.0402 -15.9113 -15.8912 -15.7773 -15.6805 -15.6090 -15.5520 -13.3117 -13.0622 -12.8135 -12.5316 -12.3402 -12.1690 -11.9132 -11.7854 -11.4324 -10.1918 -10.1409 -10.0830 -10.0382 -9.9643 -9.9068 -9.8686 -9.8370 -9.7950 2.5421 3.8027 4.3367 4.4281 4.9411 6.0893 6.2932 6.5730 6.8976 8.1495 8.3868 8.5665 8.9683 9.0924 9.3860 9.5858 9.7266 10.0481 22.1550 22.4972 22.9047 23.3392 23.4666 23.8601 24.0420 24.2613 24.5767 25.0075 25.1706 25.3944 25.9042 26.1732 26.4442 26.9570 27.1731 27.5019 27.7460 28.3287 28.3636 28.6916 29.1489 29.2147 29.9216 30.3279 30.9551 31.1202 31.3820 31.7660 32.1978 32.4300 32.5646 33.0228 33.4763 33.6841 34.0922 34.6210 35.0733 35.9223 37.1552 37.8290 38.2260 39.3283 40.2748 46.5665 46.9622 48.0354 48.1067 48.2214 48.2996 48.3128 48.3774 48.4677 48.5359 48.5868 48.6500 48.7078 48.7208 48.8140 48.8793 48.9325 48.9745 49.0122 49.1381 49.2712 49.3148 49.4175 49.6150 50.1928 50.5986 51.7713 52.0599 52.7913 53.4203 53.8092 54.1306 54.3789 54.8653 55.2343 56.2802 67.0254 68.2582 68.4439 69.0849 69.3154 69.5535 69.9778 70.2517 71.7172 73.0978 74.0262 74.2403 74.4186 74.5872 75.1081 75.1923 75.4028 75.9788 687.6353 688.1227 690.5478 691.8548 693.7563 695.0516 695.6393 696.0078 696.6065 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901951 0.468657 0.466990 0.460997 0.458576 0.455110 -0.913116 0.455595 -0.898729 0.469713 0.458838 0.465129 -0.916280 0.460903 -0.918497 0.459536 -0.948763 0.463476 -0.939176 0.452788 0.447130 -0.937841 0.450962 0.454869 -0.901170 0.465131 0.461122 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9020 0.5313 0.5330 0.5390 0.5414 0.5449 8.9131 0.5444 8.8987 0.5303 0.5412 0.5349 8.9163 0.5391 8.9185 0.5405 8.9488 0.5365 8.9392 0.5472 0.5529 8.9378 0.5490 0.5451 8.9012 0.5349 0.5389 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9020 0.4687 0.4670 0.4610 0.4586 0.4551 -0.9131 0.4556 -0.8987 0.4697 0.4588 0.4651 -0.9163 0.4609 -0.9185 0.4595 -0.9488 0.4635 -0.9392 0.4528 0.4471 -0.9378 0.4510 0.4549 -0.9012 0.4651 0.4611 1.6793 0.8042 0.7676 0.7727 0.7739 0.8158 1.6304 0.7857 1.6841 0.7650 0.8177 0.8089 1.6273 0.8146 1.6245 0.8182 1.6211 0.8144 1.6032 0.8171 0.8258 1.6071 0.8192 0.8140 1.6411 0.7992 0.7726 1.6793 0.8042 0.7676 0.7727 0.7739 0.8158 1.6304 0.7857 1.6841 0.7650 0.8177 0.8089 1.6273 0.8146 1.6245 0.8182 1.6211 0.8144 1.6032 0.8171 0.8258 1.6071 0.8192 0.8140 1.6411 0.7992 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6322 0.7650 0.1233 0.1222 0.1671 0.7697 0.7750 0.1339 0.6771 0.7646 0.6595 0.7623 0.6315 0.1190 0.1521 0.1749 0.6562 0.1644 0.1558 0.6497 0.1673 0.6449 0.6940 0.6891 0.1370 0.6972 0.6965 0.7028 0.7727 0 1 0 2 0 19 0 22 1 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 8 23 10 16 11 18 12 13 12 17 13 14 14 15 15 21 16 17 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010881525 -686.521859147108 0.17830 0.05936 0.23765 -0.98384 -0.01872 -1.00256 0.56109 -0.00638 0.55471 1.17018 2.97435 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5638,.0682,1.9364;1.5859,-.5145,1.1385;2.2714,-.2406,2.5105;-1.0574,-3.0605,1.0801;-2.8357,-1.8046,-1.9582;-.75,.6591,-1.1458;1.4174,-1.4313,-.2814;.8326,-2.1407,.004;-1.2454,1.7738,.1898;-1.8235,2.5206,.0059;.8406,-.8598,-.8345;-.3454,2.1517,.3456;-1.9345,-2.0975,-1.7916;-1.8972,-2.2454,-.8188;-1.8003,-2.4777,.8955;-1.579,-1.6352,1.3588;-.3317,.0754,-1.8086;-.9395,-.6952,-1.9019;1.3313,2.4936,.5466;1.5441,1.7138,1.0927;1.6391,2.2524,-.349;-1.2236,-.1731,2.1993;-.2517,-.1667,2.2737;-1.3969,.5314,1.5485;2.0424,1.6378,-2.0516;1.2598,1.0706,-2.145;2.7556,1.0202,-1.8624; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.8391256719 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 3.325e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.5638,.0682,1.9364;1.5859,-.5145,1.1385;2.2714,-.2406,2.5105;-1.0574,-3.0605,1.0801;-2.8357,-1.8046,-1.9582;-.75,.6591,-1.1458;1.4174,-1.4313,-.2814;.8326,-2.1407,.004;-1.2454,1.7738,.1898;-1.8235,2.5206,.0059;.8406,-.8598,-.8345;-.3454,2.1517,.3456;-1.9345,-2.0975,-1.7916;-1.8972,-2.2454,-.8188;-1.8003,-2.4777,.8955;-1.579,-1.6352,1.3588;-.3317,.0754,-1.8086;-.9395,-.6952,-1.9019;1.3313,2.4936,.5466;1.5441,1.7138,1.0927;1.6391,2.2524,-.349;-1.2236,-.1731,2.1993;-.2517,-.1667,2.2737;-1.3969,.5314,1.5485;2.0424,1.6378,-2.0516;1.2598,1.0706,-2.145;2.7556,1.0202,-1.8624; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1942 GEPOL Volume 1047.9115 GEPOL Surface-area 834.5588 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59068151 609.83912567 -1296.42980718 -2161.15757799 864.72777081 -0.07661008 -1368.86051177 682.26983026 2.00633305 44.999990328276 44.999990328276 89.999980656552 -45.098919169437 -4.021776665626 -49.120695835062 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2939 -530.2318 -530.2045 -530.1775 -530.0441 -530.0353 -529.9032 -529.8924 -529.8812 -30.5555 -30.2833 -30.2354 -30.1967 -30.0662 -29.8664 -29.7011 -29.4992 -29.4600 -16.2994 -16.1713 -16.0401 -15.9120 -15.8914 -15.7780 -15.6807 -15.6090 -15.5519 -13.3117 -13.0624 -12.8138 -12.5315 -12.3405 -12.1690 -11.9134 -11.7854 -11.4324 -10.1913 -10.1412 -10.0832 -10.0389 -9.9651 -9.9067 -9.8685 -9.8370 -9.7951 2.5418 3.8024 4.3366 4.4280 4.9408 6.0891 6.2932 6.5729 6.8973 8.1495 8.3868 8.5663 8.9682 9.0923 9.3861 9.5856 9.7264 10.0482 22.1549 22.4971 22.9047 23.3391 23.4666 23.8600 24.0419 24.2612 24.5767 25.0070 25.1704 25.3940 25.9042 26.1731 26.4440 26.9569 27.1731 27.5016 27.7455 28.3286 28.3635 28.6914 29.1487 29.2144 29.9217 30.3278 30.9550 31.1203 31.3819 31.7659 32.1975 32.4298 32.5644 33.0227 33.4763 33.6838 34.0922 34.6208 35.0731 35.9218 37.1550 37.8291 38.2260 39.3282 40.2748 46.5663 46.9622 48.0350 48.1066 48.2213 48.2993 48.3126 48.3772 48.4677 48.5357 48.5868 48.6497 48.7079 48.7205 48.8138 48.8790 48.9324 48.9743 49.0120 49.1380 49.2711 49.3148 49.4173 49.6149 50.1927 50.5984 51.7712 52.0599 52.7912 53.4202 53.8090 54.1306 54.3788 54.8653 55.2343 56.2801 67.0252 68.2579 68.4436 69.0851 69.3151 69.5532 69.9779 70.2515 71.7174 73.0976 74.0260 74.2403 74.4185 74.5872 75.1080 75.1921 75.4023 75.9790 687.6350 688.1226 690.5463 691.8548 693.7567 695.0509 695.6388 696.0071 696.6067 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901956 0.468641 0.466997 0.461018 0.458544 0.455142 -0.913146 0.455582 -0.898723 0.469716 0.458863 0.465124 -0.916288 0.460966 -0.918539 0.459569 -0.948833 0.463485 -0.939194 0.452812 0.447120 -0.937808 0.450961 0.454849 -0.901151 0.465121 0.461129 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9020 0.5314 0.5330 0.5390 0.5415 0.5449 8.9131 0.5444 8.8987 0.5303 0.5411 0.5349 8.9163 0.5390 8.9185 0.5404 8.9488 0.5365 8.9392 0.5472 0.5529 8.9378 0.5490 0.5452 8.9012 0.5349 0.5389 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9020 0.4686 0.4670 0.4610 0.4585 0.4551 -0.9131 0.4556 -0.8987 0.4697 0.4589 0.4651 -0.9163 0.4610 -0.9185 0.4596 -0.9488 0.4635 -0.9392 0.4528 0.4471 -0.9378 0.4510 0.4548 -0.9012 0.4651 0.4611 1.6793 0.8042 0.7676 0.7726 0.7740 0.8158 1.6304 0.7857 1.6841 0.7650 0.8177 0.8089 1.6273 0.8146 1.6244 0.8182 1.6210 0.8144 1.6031 0.8170 0.8258 1.6072 0.8192 0.8140 1.6411 0.7992 0.7726 1.6793 0.8042 0.7676 0.7726 0.7740 0.8158 1.6304 0.7857 1.6841 0.7650 0.8177 0.8089 1.6273 0.8146 1.6244 0.8182 1.6210 0.8144 1.6031 0.8170 0.8258 1.6072 0.8192 0.8140 1.6411 0.7992 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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