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:.5799,-3.2612,-1.633;-3.6909,1.2222,-1.139;-.6954,-1.0646,-.0869;2.7535,.0841,-2.2135;2.3721,.7522,-1.617;1.5999,.74,2.1751;2.2842,.9992,2.8009;1.9933,-.2472,-2.723;1.6851,-.2455,2.0524;-3.1265,1.0054,-.3904;-2.2407,.7937,-.7705;-.8105,-1.8911,.4337;-1.7465,-1.8516,.7223;1.6379,-1.8561,1.7542;2.1909,-1.9576,.9548;.7219,-1.9316,1.417;-3.472,-1.3661,1.0316;-3.4466,-.5253,.5297;-3.4683,-1.091,1.9543;2.9544,-2.1193,-.6662;3.8227,-2.5177,-.7814;2.9529,-1.2942,-1.21;-1.052,.781,2.8919;-.0911,.805,2.704;-1.3846,.0613,2.3425;.3847,-1.0877,-3.2318;-.0164,-1.2717,-4.0871;.4166,-1.947,-2.7453;-2.0528,2.8828,1.4015;-2.5173,2.3614,.7221;-1.6729,2.1944,1.9874;1.4546,1.7913,-.3384;1.5894,1.4416,.5681;.9961,2.6574,-.2143;.023,4.0268,.13;-.7443,3.6151,.599;-.3352,4.3244,-.7113;-.6585,.3347,-1.1436;-.3855,-.0935,-1.9818;1.4655,-3.0081,-1.3107;.111,.8845,-.8526;-.0171,-2.9451,-.9304; 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 1305.3097090064 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 3.017e-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 0.012 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:.5799,-3.2612,-1.633;-3.6909,1.2222,-1.139;-.6954,-1.0646,-.0869;2.7535,.0841,-2.2135;2.3721,.7522,-1.617;1.5999,.74,2.1751;2.2842,.9992,2.8009;1.9933,-.2472,-2.723;1.6851,-.2455,2.0524;-3.1265,1.0054,-.3904;-2.2407,.7937,-.7705;-.8105,-1.8911,.4337;-1.7465,-1.8516,.7223;1.6379,-1.8561,1.7542;2.1909,-1.9576,.9548;.7219,-1.9316,1.417;-3.472,-1.3661,1.0316;-3.4466,-.5253,.5297;-3.4683,-1.091,1.9543;2.9544,-2.1193,-.6662;3.8227,-2.5177,-.7814;2.9529,-1.2942,-1.21;-1.052,.781,2.8919;-.0911,.805,2.704;-1.3846,.0613,2.3425;.3847,-1.0877,-3.2318;-.0164,-1.2717,-4.0871;.4166,-1.947,-2.7453;-2.0528,2.8828,1.4015;-2.5173,2.3614,.7221;-1.6729,2.1944,1.9874;1.4546,1.7913,-.3384;1.5894,1.4416,.5681;.9961,2.6574,-.2143;.023,4.0268,.13;-.7443,3.6151,.599;-.3352,4.3244,-.7113;-.6585,.3347,-1.1436;-.3855,-.0935,-1.9818;1.4655,-3.0081,-1.3107;.111,.8845,-.8526;-.0171,-2.9451,-.9304; 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 3005 GEPOL Volume 1600.2766 GEPOL Surface-area 1230.8146 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05453381 1305.30970901 -2373.36424282 -4074.82258964 1701.45834682 -0.09656664 -2129.31443626 1061.25990244 2.00640242 70.000262057666 70.000262057666 140.000524115331 -70.150459124047 -6.267189961237 -76.417649085284 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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24.0675 24.1728 24.4516 24.5918 24.7895 24.9196 25.0475 25.2703 25.4679 25.6648 25.9840 26.2424 26.5262 26.7389 27.1536 27.1976 27.2335 27.5912 27.7280 27.8557 27.9968 28.3707 28.5438 28.7702 29.1602 29.4339 29.7446 30.0345 30.2158 30.6337 30.7124 30.9731 31.0715 31.2903 31.4783 31.8008 32.0357 32.2703 32.4413 32.7167 32.9548 33.2677 33.3238 33.4893 33.6496 33.9041 34.1045 34.2795 34.5187 35.5958 35.8378 36.3573 36.9705 37.6145 38.3448 38.6481 38.9151 39.1668 40.0041 40.3007 40.8904 46.2574 47.3000 47.5544 47.8486 48.1123 48.1537 48.2222 48.2545 48.3358 48.3857 48.3966 48.4455 48.4990 48.5052 48.5159 48.5498 48.5960 48.6572 48.6707 48.7186 48.7520 48.8043 48.8143 48.8536 48.8667 48.9476 48.9912 49.0025 49.0649 49.1010 49.2199 49.2434 49.3172 49.4815 49.5180 49.6428 50.1106 50.6371 51.1054 51.1699 51.9597 52.5108 52.8084 53.0129 53.2656 53.6576 53.8836 54.0824 54.3405 54.4916 54.7164 54.8522 55.0793 55.6887 55.7448 56.0339 67.8062 68.1098 68.2054 68.8297 69.0739 69.2988 69.8165 69.9779 70.0499 70.3050 70.5332 70.9407 71.7694 72.5324 73.7979 73.9825 74.1673 74.2780 74.5823 74.6956 74.8338 75.1433 75.4482 75.5795 75.8137 75.9641 76.4001 76.6703 686.6947 688.5987 689.3992 690.2501 692.3402 693.4378 693.5989 694.5676 694.9734 695.7557 696.0652 696.4614 696.5827 697.6222 -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 -0.934159 0.469101 0.459405 -0.932087 0.460673 -0.902559 0.470083 0.456717 0.474532 -0.898650 0.479926 -0.938523 0.459274 -0.943653 0.459203 0.456897 -0.909408 0.458289 0.462326 -0.899516 0.469072 0.466773 -0.917782 0.461662 0.444677 -0.900995 0.470961 0.464769 -0.946276 0.449753 0.450707 -0.945635 0.464171 0.464793 -0.920416 0.459911 0.456878 -0.941328 0.467733 0.454377 0.467187 0.451138 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 8.9342 0.5309 0.5406 8.9321 0.5393 8.9026 0.5299 0.5433 0.5255 8.8987 0.5201 8.9385 0.5407 8.9437 0.5408 0.5431 8.9094 0.5417 0.5377 8.8995 0.5309 0.5332 8.9178 0.5383 0.5553 8.9010 0.5290 0.5352 8.9463 0.5502 0.5493 8.9456 0.5358 0.5352 8.9204 0.5401 0.5431 8.9413 0.5323 0.5456 0.5328 0.5489 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 -0.9342 0.4691 0.4594 -0.9321 0.4607 -0.9026 0.4701 0.4567 0.4745 -0.8987 0.4799 -0.9385 0.4593 -0.9437 0.4592 0.4569 -0.9094 0.4583 0.4623 -0.8995 0.4691 0.4668 -0.9178 0.4617 0.4447 -0.9010 0.4710 0.4648 -0.9463 0.4498 0.4507 -0.9456 0.4642 0.4648 -0.9204 0.4599 0.4569 -0.9413 0.4677 0.4544 0.4672 0.4511 1.6118 0.7655 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0.1457 0.6725 0.1283 0.1160 0.1409 0.6833 0.6850 0.1278 0.6797 0.7706 0.7630 0.6320 0.1226 0.6718 0.7625 0.1483 0.7608 0.6343 0.1406 0.6980 0.6773 0.1716 0.6629 0.6412 0.1749 0.1679 0.6443 0.7762 0.6600 0.6282 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019337413 -1067.936088639436 -0.23479 0.05772 -0.17706 -0.00724 -0.08239 -0.08963 -1.83889 -0.21718 -2.05607 2.06562 5.25040 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:.581,-3.2614,-1.6366;-3.6936,1.2186,-1.1366;-.6973,-1.0679,-.0902;2.7557,.0852,-2.2133;2.3711,.7509,-1.617;1.5998,.7397,2.1763;2.2837,.9993,2.8017;1.9965,-.2457,-2.7244;1.6874,-.2455,2.055;-3.1271,1.005,-.3886;-2.243,.7925,-.7708;-.8112,-1.8923,.4333;-1.7473,-1.8526,.7198;1.6357,-1.8562,1.7547;2.1892,-1.9597,.9554;.721,-1.9287,1.4159;-3.4722,-1.3671,1.033;-3.4454,-.5259,.5334;-3.4689,-1.0953,1.9563;2.955,-2.1192,-.6658;3.8236,-2.5166,-.7808;2.9537,-1.2946,-1.2105;-1.0523,.7871,2.8932;-.0913,.8053,2.7047;-1.3862,.0696,2.3442;.3861,-1.0868,-3.2336;-.0166,-1.2704,-4.0879;.4192,-1.946,-2.7478;-2.0535,2.8856,1.4014;-2.517,2.3618,.7232;-1.6724,2.199,1.9887;1.4545,1.7903,-.3367;1.59,1.4395,.5693;.997,2.6567,-.2116;.0246,4.0276,.13;-.7435,3.6176,.5991;-.3324,4.3182,-.7145;-.6602,.3338,-1.1447;-.3877,-.0936,-1.9832;1.4662,-3.0082,-1.3117;.1088,.8836,-.8544;-.0163,-2.948,-.9336; 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 1305.0020070114 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 3.021e-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 0.012 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:.581,-3.2614,-1.6366;-3.6936,1.2186,-1.1366;-.6973,-1.0679,-.0902;2.7557,.0852,-2.2133;2.3711,.7509,-1.617;1.5998,.7397,2.1763;2.2837,.9993,2.8017;1.9965,-.2457,-2.7244;1.6874,-.2455,2.055;-3.1271,1.005,-.3886;-2.243,.7925,-.7708;-.8112,-1.8923,.4333;-1.7473,-1.8526,.7198;1.6357,-1.8562,1.7547;2.1892,-1.9597,.9554;.721,-1.9287,1.4159;-3.4722,-1.3671,1.033;-3.4454,-.5259,.5334;-3.4689,-1.0953,1.9563;2.955,-2.1192,-.6658;3.8236,-2.5166,-.7808;2.9537,-1.2946,-1.2105;-1.0523,.7871,2.8932;-.0913,.8053,2.7047;-1.3862,.0696,2.3442;.3861,-1.0868,-3.2336;-.0166,-1.2704,-4.0879;.4192,-1.946,-2.7478;-2.0535,2.8856,1.4014;-2.517,2.3618,.7232;-1.6724,2.199,1.9887;1.4545,1.7903,-.3367;1.59,1.4395,.5693;.997,2.6567,-.2116;.0246,4.0276,.13;-.7435,3.6176,.5991;-.3324,4.3182,-.7145;-.6602,.3338,-1.1447;-.3877,-.0936,-1.9832;1.4662,-3.0082,-1.3117;.1088,.8836,-.8544;-.0163,-2.948,-.9336; 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 3005 GEPOL Volume 1600.1924 GEPOL Surface-area 1231.1731 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05440901 1305.00200701 -2373.05641602 -4074.19881353 1701.14239751 -0.09661628 -2129.32728654 1061.27287753 2.00639000 70.000263910949 70.000263910949 140.000527821897 -70.152113566855 -6.267170062613 -76.419283629468 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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70.0519 70.3317 70.5516 70.9601 71.7642 72.5304 73.7909 74.0023 74.1563 74.2770 74.5854 74.6917 74.8359 75.1487 75.4389 75.5826 75.8043 75.9716 76.3961 76.6702 686.6943 688.6045 689.4003 690.2524 692.3313 693.4471 693.6071 694.5616 694.9765 695.7488 696.0617 696.4525 696.5828 697.6086 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 -0.933838 0.469113 0.459322 -0.931882 0.460612 -0.902371 0.470067 0.456663 0.474586 -0.898632 0.479937 -0.938616 0.459109 -0.943715 0.459141 0.456892 -0.909437 0.458323 0.462352 -0.899489 0.469040 0.466735 -0.917624 0.461651 0.444709 -0.901069 0.470882 0.464761 -0.946348 0.449681 0.450779 -0.945800 0.464125 0.464635 -0.920279 0.459855 0.456893 -0.941049 0.467723 0.454419 0.467098 0.451044 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 8.9338 0.5309 0.5407 8.9319 0.5394 8.9024 0.5299 0.5433 0.5254 8.8986 0.5201 8.9386 0.5409 8.9437 0.5409 0.5431 8.9094 0.5417 0.5376 8.8995 0.5310 0.5333 8.9176 0.5383 0.5553 8.9011 0.5291 0.5352 8.9463 0.5503 0.5492 8.9458 0.5359 0.5354 8.9203 0.5401 0.5431 8.9410 0.5323 0.5456 0.5329 0.5490 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 -0.9338 0.4691 0.4593 -0.9319 0.4606 -0.9024 0.4701 0.4567 0.4746 -0.8986 0.4799 -0.9386 0.4591 -0.9437 0.4591 0.4569 -0.9094 0.4583 0.4624 -0.8995 0.4690 0.4667 -0.9176 0.4617 0.4447 -0.9011 0.4709 0.4648 -0.9463 0.4497 0.4508 -0.9458 0.4641 0.4646 -0.9203 0.4599 0.4569 -0.9410 0.4677 0.4544 0.4671 0.4510 1.6121 0.7655 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0.6362 0.1323 0.1219 0.1455 0.6728 0.1284 0.1155 0.1409 0.6836 0.6850 0.1276 0.6798 0.7706 0.7630 0.6322 0.1225 0.6720 0.7628 0.1483 0.7609 0.6344 0.1405 0.6982 0.6772 0.1715 0.6629 0.6413 0.1744 0.1679 0.6446 0.7762 0.6602 0.6289 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019325168 -1067.936078349546 -0.23604 0.05777 -0.17826 -0.02385 -0.08373 -0.10758 -1.84240 -0.21564 -2.05804 2.06854 5.25782 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:.5859,-3.2647,-1.6466;-3.6998,1.2123,-1.1301;-.7025,-1.0712,-.093;2.7617,.0859,-2.214;2.3755,.7494,-1.6169;1.5989,.739,2.1804;2.2833,.9967,2.8055;2.0017,-.2416,-2.7257;1.6866,-.246,2.0611;-3.1304,1.0025,-.3832;-2.2479,.7919,-.7684;-.8132,-1.8968,.4283;-1.7469,-1.8558,.7202;1.6309,-1.8577,1.7548;2.1854,-1.9591,.9558;.7181,-1.9286,1.4131;-3.4716,-1.3717,1.0389;-3.4463,-.5318,.5389;-3.4668,-1.1016,1.9622;2.9555,-2.1199,-.6654;3.825,-2.515,-.7795;2.9553,-1.2943,-1.2086;-1.0535,.8022,2.8984;-.0933,.8176,2.7048;-1.3882,.0867,2.3497;.39,-1.0857,-3.2392;-.0151,-1.2677,-4.0924;.4206,-1.9444,-2.7533;-2.0551,2.8931,1.4007;-2.5181,2.366,.7246;-1.6741,2.2089,1.991;1.4561,1.7861,-.3334;1.5896,1.4363,.5734;.9978,2.6521,-.2108;.0297,4.0269,.1294;-.7405,3.6204,.598;-.326,4.3102,-.7187;-.6644,.3317,-1.1489;-.3904,-.0938,-1.9875;1.4696,-3.009,-1.3185;.1037,.8793,-.8561;-.0126,-2.9539,-.9443; 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 1304.0092663487 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 3.033e-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 0.012 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:.5859,-3.2647,-1.6466;-3.6998,1.2123,-1.1301;-.7025,-1.0712,-.093;2.7617,.0859,-2.214;2.3755,.7494,-1.6169;1.5989,.739,2.1804;2.2833,.9967,2.8055;2.0017,-.2416,-2.7257;1.6866,-.246,2.0611;-3.1304,1.0025,-.3832;-2.2479,.7919,-.7684;-.8132,-1.8968,.4283;-1.7469,-1.8558,.7202;1.6309,-1.8577,1.7548;2.1854,-1.9591,.9558;.7181,-1.9286,1.4131;-3.4716,-1.3717,1.0389;-3.4463,-.5318,.5389;-3.4668,-1.1016,1.9622;2.9555,-2.1199,-.6654;3.825,-2.515,-.7795;2.9553,-1.2943,-1.2086;-1.0535,.8022,2.8984;-.0933,.8176,2.7048;-1.3882,.0867,2.3497;.39,-1.0857,-3.2392;-.0151,-1.2677,-4.0924;.4206,-1.9444,-2.7533;-2.0551,2.8931,1.4007;-2.5181,2.366,.7246;-1.6741,2.2089,1.991;1.4561,1.7861,-.3334;1.5896,1.4363,.5734;.9978,2.6521,-.2108;.0297,4.0269,.1294;-.7405,3.6204,.598;-.326,4.3102,-.7187;-.6644,.3317,-1.1489;-.3904,-.0938,-1.9875;1.4696,-3.009,-1.3185;.1037,.8793,-.8561;-.0126,-2.9539,-.9443; 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 3011 GEPOL Volume 1600.5007 GEPOL Surface-area 1232.3046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05415713 1304.00926635 -2372.06342348 -4072.18978214 1700.12635866 -0.09689436 -2129.33727198 1061.28311485 2.00638005 70.000268971744 70.000268971744 140.000537943487 -70.153240505930 -6.266889564433 -76.420130070363 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 8.9333 0.5310 0.5408 8.9314 0.5396 8.9021 0.5299 0.5435 0.5255 8.8985 0.5202 8.9388 0.5412 8.9436 0.5411 0.5433 8.9095 0.5417 0.5375 8.8993 0.5310 0.5334 8.9173 0.5383 0.5550 8.9011 0.5292 0.5354 8.9463 0.5505 0.5491 8.9460 0.5360 0.5357 8.9200 0.5403 0.5431 8.9404 0.5324 0.5456 0.5332 0.5491 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 -0.9333 0.4690 0.4592 -0.9314 0.4604 -0.9021 0.4701 0.4565 0.4745 -0.8985 0.4798 -0.9388 0.4588 -0.9436 0.4589 0.4567 -0.9095 0.4583 0.4625 -0.8993 0.4690 0.4666 -0.9173 0.4617 0.4450 -0.9011 0.4708 0.4646 -0.9463 0.4495 0.4509 -0.9460 0.4640 0.4643 -0.9200 0.4597 0.4569 -0.9404 0.4676 0.4544 0.4668 0.4509 1.6127 0.7656 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0.1086 0.1903 0.6371 0.1320 0.1214 0.1448 0.6733 0.1287 0.1143 0.1408 0.6841 0.6851 0.1273 0.6802 0.7706 0.7631 0.6326 0.1226 0.6722 0.7633 0.1486 0.7611 0.6349 0.1402 0.6988 0.6769 0.1712 0.6632 0.6417 0.1733 0.1678 0.6450 0.7763 0.6607 0.6305 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019291515 -1067.936104386342 -0.24764 0.05669 -0.19095 -0.02299 -0.08528 -0.10827 -1.83621 -0.21044 -2.04665 2.05839 5.23201 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:.5888,-3.2654,-1.6516;-3.7037,1.21,-1.1261;-.703,-1.0752,-.0973;2.7644,.0869,-2.2141;2.3765,.7496,-1.617;1.5977,.7392,2.1829;2.283,.9957,2.8078;2.0051,-.241,-2.7267;1.6852,-.2454,2.062;-3.1329,1.0021,-.3797;-2.2517,.7896,-.7664;-.8133,-1.8985,.4276;-1.748,-1.8584,.7169;1.6291,-1.8581,1.7558;2.1833,-1.9603,.9569;.716,-1.9277,1.414;-3.4714,-1.3739,1.0426;-3.4466,-.5331,.5442;-3.4646,-1.1061,1.9666;2.9552,-2.1194,-.6648;3.8247,-2.5152,-.7782;2.956,-1.2951,-1.2097;-1.0546,.8108,2.8996;-.0937,.8208,2.7091;-1.3906,.0936,2.353;.3907,-1.084,-3.2423;-.0142,-1.2662,-4.0956;.4265,-1.9439,-2.7586;-2.0561,2.8983,1.3997;-2.5191,2.3702,.7247;-1.6743,2.2151,1.9908;1.4562,1.7836,-.332;1.5902,1.4327,.5742;.9999,2.6503,-.2077;.032,4.0267,.1279;-.7387,3.6218,.5968;-.3232,4.3076,-.7211;-.6671,.3307,-1.1511;-.3924,-.0945,-1.9896;1.4721,-3.0101,-1.3224;.1009,.8774,-.8574;-.0102,-2.9564,-.9491; 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 1303.4716365291 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 3.039e-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:.5888,-3.2654,-1.6516;-3.7037,1.21,-1.1261;-.703,-1.0752,-.0973;2.7644,.0869,-2.2141;2.3765,.7496,-1.617;1.5977,.7392,2.1829;2.283,.9957,2.8078;2.0051,-.241,-2.7267;1.6852,-.2454,2.062;-3.1329,1.0021,-.3797;-2.2517,.7896,-.7664;-.8133,-1.8985,.4276;-1.748,-1.8584,.7169;1.6291,-1.8581,1.7558;2.1833,-1.9603,.9569;.716,-1.9277,1.414;-3.4714,-1.3739,1.0426;-3.4466,-.5331,.5442;-3.4646,-1.1061,1.9666;2.9552,-2.1194,-.6648;3.8247,-2.5152,-.7782;2.956,-1.2951,-1.2097;-1.0546,.8108,2.8996;-.0937,.8208,2.7091;-1.3906,.0936,2.353;.3907,-1.084,-3.2423;-.0142,-1.2662,-4.0956;.4265,-1.9439,-2.7586;-2.0561,2.8983,1.3997;-2.5191,2.3702,.7247;-1.6743,2.2151,1.9908;1.4562,1.7836,-.332;1.5902,1.4327,.5742;.9999,2.6503,-.2077;.032,4.0267,.1279;-.7387,3.6218,.5968;-.3232,4.3076,-.7211;-.6671,.3307,-1.1511;-.3924,-.0945,-1.9896;1.4721,-3.0101,-1.3224;.1009,.8774,-.8574;-.0102,-2.9564,-.9491; 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 3007 GEPOL Volume 1600.7682 GEPOL Surface-area 1232.9831 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05398108 1303.47163653 -2371.52561761 -4071.12093637 1699.59531875 -0.09689493 -2129.33138454 1061.27740345 2.00638530 70.000272398907 70.000272398907 140.000544797813 -70.152772796261 -6.266689290860 -76.419462087121 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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0.1445 0.6734 0.1289 0.1137 0.1409 0.6844 0.6850 0.1271 0.6803 0.7706 0.7631 0.6327 0.1226 0.6722 0.7635 0.1488 0.7611 0.6352 0.1401 0.6991 0.6766 0.1711 0.6632 0.6418 0.1727 0.1677 0.6451 0.7763 0.6608 0.6312 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019271838 -1067.936053563454 -0.24301 0.05592 -0.18709 -0.04333 -0.08702 -0.13035 -1.83722 -0.20879 -2.04601 2.05867 5.23273 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:.5918,-3.266,-1.6558;-3.7066,1.2086,-1.1222;-.703,-1.077,-.0995;2.7661,.0874,-2.2136;2.3776,.75,-1.6164;1.5964,.7389,2.1848;2.2819,.9954,2.8099;2.0081,-.2408,-2.7278;1.6821,-.246,2.0642;-3.1348,1.0009,-.3765;-2.2538,.789,-.7643;-.8132,-1.9004,.4254;-1.7473,-1.8601,.7173;1.6273,-1.8586,1.7564;2.1826,-1.9609,.9584;.7139,-1.9276,1.4135;-3.4699,-1.3761,1.0464;-3.4459,-.5346,.5483;-3.4634,-1.1081,1.9706;2.955,-2.1196,-.6645;3.8246,-2.5153,-.7776;2.9559,-1.2952,-1.2091;-1.0555,.815,2.9014;-.0947,.8261,2.7105;-1.3925,.0977,2.3541;.393,-1.0828,-3.2454;-.0122,-1.2642,-4.0989;.4249,-1.9426,-2.7612;-2.0564,2.9022,1.399;-2.5198,2.3738,.7247;-1.6753,2.2194,1.9911;1.4566,1.7811,-.3314;1.5902,1.4307,.575;1.0007,2.648,-.2075;.0337,4.0262,.1264;-.7375,3.6223,.5952;-.3207,4.3072,-.7226;-.6684,.3299,-1.1535;-.3933,-.0956,-1.9918;1.4745,-3.0106,-1.3257;.1,.8758,-.8593;-.0083,-2.9591,-.9532; 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 1303.0944218780 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 3.043e-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 0.012 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:.5918,-3.266,-1.6558;-3.7066,1.2086,-1.1222;-.703,-1.077,-.0995;2.7661,.0874,-2.2136;2.3776,.75,-1.6164;1.5964,.7389,2.1848;2.2819,.9954,2.8099;2.0081,-.2408,-2.7278;1.6821,-.246,2.0642;-3.1348,1.0009,-.3765;-2.2538,.789,-.7643;-.8132,-1.9004,.4254;-1.7473,-1.8601,.7173;1.6273,-1.8586,1.7564;2.1826,-1.9609,.9584;.7139,-1.9276,1.4135;-3.4699,-1.3761,1.0464;-3.4459,-.5346,.5483;-3.4634,-1.1081,1.9706;2.955,-2.1196,-.6645;3.8246,-2.5153,-.7776;2.9559,-1.2952,-1.2091;-1.0555,.815,2.9014;-.0947,.8261,2.7105;-1.3925,.0977,2.3541;.393,-1.0828,-3.2454;-.0122,-1.2642,-4.0989;.4249,-1.9426,-2.7612;-2.0564,2.9022,1.399;-2.5198,2.3738,.7247;-1.6753,2.2194,1.9911;1.4566,1.7811,-.3314;1.5902,1.4307,.575;1.0007,2.648,-.2075;.0337,4.0262,.1264;-.7375,3.6223,.5952;-.3207,4.3072,-.7226;-.6684,.3299,-1.1535;-.3933,-.0956,-1.9918;1.4745,-3.0106,-1.3257;.1,.8758,-.8593;-.0083,-2.9591,-.9532; 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 3007 GEPOL Volume 1601.0424 GEPOL Surface-area 1233.5257 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05395277 1303.09442188 -2371.14837465 -4070.37490183 1699.22652718 -0.09690539 -2129.32526017 1061.27130739 2.00639106 70.000276412509 70.000276412509 140.000552825018 -70.151900915395 -6.266513628680 -76.418414544075 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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0.1442 0.6734 0.1292 0.1133 0.1410 0.6846 0.6847 0.1269 0.6803 0.7705 0.7631 0.6329 0.1227 0.6722 0.7635 0.1487 0.7612 0.6354 0.1401 0.6994 0.6766 0.1711 0.6633 0.6420 0.1724 0.1676 0.6452 0.7763 0.6609 0.6316 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019258773 -1067.936092678036 -0.25010 0.05351 -0.19660 -0.04133 -0.08610 -0.12743 -1.83334 -0.20695 -2.04029 2.05370 5.22008 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:.5995,-3.2681,-1.6682;-3.7155,1.2019,-1.1096;-.7045,-1.0808,-.1041;2.77,.0885,-2.213;2.3836,.75,-1.6125;1.5918,.7372,2.1914;2.2782,.9935,2.816;2.0125,-.2366,-2.7296;1.6752,-.2476,2.0689;-3.1393,.9978,-.3663;-2.26,.787,-.7582;-.8133,-1.9053,.4194;-1.7457,-1.8652,.7185;1.6206,-1.8603,1.7573;2.1791,-1.9603,.9617;.7075,-1.9301,1.4113;-3.466,-1.3819,1.0574;-3.4446,-.5388,.5609;-3.4555,-1.1144,1.982;2.9542,-2.1206,-.6642;3.8246,-2.5157,-.7754;2.9565,-1.295,-1.2068;-1.0595,.8297,2.9049;-.0985,.837,2.7152;-1.4008,.1103,2.3611;.3959,-1.0789,-3.2536;-.0091,-1.2605,-4.1074;.4351,-1.9406,-2.7733;-2.0572,2.9149,1.3966;-2.5212,2.3843,.7248;-1.6763,2.2342,1.9914;1.4574,1.773,-.3295;1.5883,1.4257,.5783;1.0018,2.6405,-.209;.0393,4.0257,.1215;-.7335,3.6264,.5914;-.3122,4.3021,-.7301;-.6723,.3269,-1.1599;-.3951,-.0963,-1.9989;1.4807,-3.0115,-1.3356;.0963,.8704,-.8621;-.0039,-2.9634,-.9676; 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 1302.0731405697 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 3.053e-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:.5995,-3.2681,-1.6682;-3.7155,1.2019,-1.1096;-.7045,-1.0808,-.1041;2.77,.0885,-2.213;2.3836,.75,-1.6125;1.5918,.7372,2.1914;2.2782,.9935,2.816;2.0125,-.2366,-2.7296;1.6752,-.2476,2.0689;-3.1393,.9978,-.3663;-2.26,.787,-.7582;-.8133,-1.9053,.4194;-1.7457,-1.8652,.7185;1.6206,-1.8603,1.7573;2.1791,-1.9603,.9617;.7075,-1.9301,1.4113;-3.466,-1.3819,1.0574;-3.4446,-.5388,.5609;-3.4555,-1.1144,1.982;2.9542,-2.1206,-.6642;3.8246,-2.5157,-.7754;2.9565,-1.295,-1.2068;-1.0595,.8297,2.9049;-.0985,.837,2.7152;-1.4008,.1103,2.3611;.3959,-1.0789,-3.2536;-.0091,-1.2605,-4.1074;.4351,-1.9406,-2.7733;-2.0572,2.9149,1.3966;-2.5212,2.3843,.7248;-1.6763,2.2342,1.9914;1.4574,1.773,-.3295;1.5883,1.4257,.5783;1.0018,2.6405,-.209;.0393,4.0257,.1215;-.7335,3.6264,.5914;-.3122,4.3021,-.7301;-.6723,.3269,-1.1599;-.3951,-.0963,-1.9989;1.4807,-3.0115,-1.3356;.0963,.8704,-.8621;-.0039,-2.9634,-.9676; 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 3002 GEPOL Volume 1601.6257 GEPOL Surface-area 1234.8807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05379991 1302.07314057 -2370.12694048 -4068.34851620 1698.22157572 -0.09696085 -2129.31315269 1061.25935278 2.00640225 70.000281701659 70.000281701659 140.000563403317 -70.150223119226 -6.266089652199 -76.416312771425 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 8.9327 0.5310 0.5413 8.9314 0.5395 8.9020 0.5298 0.5438 0.5256 8.8979 0.5207 8.9390 0.5416 8.9437 0.5416 0.5433 8.9091 0.5417 0.5374 8.8990 0.5311 0.5336 8.9172 0.5382 0.5544 8.9008 0.5293 0.5356 8.9457 0.5508 0.5490 8.9457 0.5362 0.5359 8.9199 0.5404 0.5432 8.9397 0.5326 0.5454 0.5339 0.5495 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 -0.9327 0.4690 0.4587 -0.9314 0.4605 -0.9020 0.4702 0.4562 0.4744 -0.8979 0.4793 -0.9390 0.4584 -0.9437 0.4584 0.4567 -0.9091 0.4583 0.4626 -0.8990 0.4689 0.4664 -0.9172 0.4618 0.4456 -0.9008 0.4707 0.4644 -0.9457 0.4492 0.4510 -0.9457 0.4638 0.4641 -0.9199 0.4596 0.4568 -0.9397 0.4674 0.4546 0.4661 0.4505 1.6129 0.7655 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0.6392 0.1315 0.1199 0.1433 0.6735 0.1303 0.1119 0.1411 0.6855 0.6838 0.1263 0.6805 0.7704 0.7632 0.6332 0.1232 0.6719 0.7638 0.1487 0.7612 0.6362 0.1400 0.7003 0.6766 0.1709 0.6636 0.6424 0.1714 0.1673 0.6455 0.7763 0.6613 0.6329 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019223040 -1067.936147264889 -0.24901 0.04824 -0.20077 -0.04263 -0.08442 -0.12705 -1.81966 -0.20315 -2.02281 2.03672 5.17692 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:.6005,-3.2675,-1.6693;-3.7162,1.2005,-1.1076;-.7047,-1.0819,-.1058;2.7702,.0892,-2.2121;2.382,.7502,-1.6124;1.5909,.7368,2.1921;2.2775,.9928,2.8162;2.0138,-.2369,-2.7295;1.6742,-.248,2.0696;-3.1389,.9975,-.3649;-2.2605,.7858,-.7579;-.8131,-1.9051,.4196;-1.7455,-1.865,.7176;1.6194,-1.8603,1.7571;2.1782,-1.9603,.9618;.7068,-1.9303,1.4105;-3.4651,-1.3819,1.0589;-3.4444,-.5391,.5624;-3.4536,-1.1147,1.9834;2.9548,-2.1201,-.6639;3.8247,-2.5161,-.7748;2.9574,-1.2955,-1.2078;-1.0605,.831,2.9048;-.0993,.8367,2.7158;-1.4018,.1116,2.3621;.3971,-1.0785,-3.2546;-.0079,-1.2596,-4.1083;.4326,-1.9396,-2.7733;-2.0567,2.9162,1.3963;-2.5214,2.3854,.7251;-1.6764,2.2356,1.9914;1.4565,1.7721,-.3294;1.5878,1.4238,.5781;1.0028,2.6404,-.2079;.04,4.0257,.1205;-.7334,3.6271,.59;-.3108,4.3018,-.7316;-.6727,.3266,-1.1608;-.3948,-.0965,-1.9996;1.4817,-3.0106,-1.3364;.0957,.8697,-.8621;-.0027,-2.9643,-.9681; 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 1302.1089491755 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 3.051e-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 0.012 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:.6005,-3.2675,-1.6693;-3.7162,1.2005,-1.1076;-.7047,-1.0819,-.1058;2.7702,.0892,-2.2121;2.382,.7502,-1.6124;1.5909,.7368,2.1921;2.2775,.9928,2.8162;2.0138,-.2369,-2.7295;1.6742,-.248,2.0696;-3.1389,.9975,-.3649;-2.2605,.7858,-.7579;-.8131,-1.9051,.4196;-1.7455,-1.865,.7176;1.6194,-1.8603,1.7571;2.1782,-1.9603,.9618;.7068,-1.9303,1.4105;-3.4651,-1.3819,1.0589;-3.4444,-.5391,.5624;-3.4536,-1.1147,1.9834;2.9548,-2.1201,-.6639;3.8247,-2.5161,-.7748;2.9574,-1.2955,-1.2078;-1.0605,.831,2.9048;-.0993,.8367,2.7158;-1.4018,.1116,2.3621;.3971,-1.0785,-3.2546;-.0079,-1.2596,-4.1083;.4326,-1.9396,-2.7733;-2.0567,2.9162,1.3963;-2.5214,2.3854,.7251;-1.6764,2.2356,1.9914;1.4565,1.7721,-.3294;1.5878,1.4238,.5781;1.0028,2.6404,-.2079;.04,4.0257,.1205;-.7334,3.6271,.59;-.3108,4.3018,-.7316;-.6727,.3266,-1.1608;-.3948,-.0965,-1.9996;1.4817,-3.0106,-1.3364;.0957,.8697,-.8621;-.0027,-2.9643,-.9681; 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 3002 GEPOL Volume 1601.5400 GEPOL Surface-area 1234.8418 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05380775 1302.10894918 -2370.16275693 -4068.42447837 1698.26172144 -0.09690218 -2129.32130761 1061.26749985 2.00639453 70.000281774630 70.000281774630 140.000563549260 -70.151127971811 -6.266156369342 -76.417284341152 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 8.9325 0.5310 0.5413 8.9315 0.5394 8.9020 0.5298 0.5438 0.5255 8.8978 0.5208 8.9391 0.5416 8.9438 0.5416 0.5432 8.9091 0.5417 0.5373 8.8990 0.5311 0.5336 8.9173 0.5381 0.5544 8.9008 0.5293 0.5356 8.9456 0.5508 0.5489 8.9456 0.5362 0.5359 8.9199 0.5404 0.5432 8.9397 0.5327 0.5454 0.5339 0.5496 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 -0.9325 0.4690 0.4587 -0.9315 0.4606 -0.9020 0.4702 0.4562 0.4745 -0.8978 0.4792 -0.9391 0.4584 -0.9438 0.4584 0.4568 -0.9091 0.4583 0.4627 -0.8990 0.4689 0.4664 -0.9173 0.4619 0.4456 -0.9008 0.4707 0.4644 -0.9456 0.4492 0.4511 -0.9456 0.4638 0.4641 -0.9199 0.4596 0.4568 -0.9397 0.4673 0.4546 0.4661 0.4504 1.6131 0.7655 0.8136 1.6182 0.8072 1.6901 0.7643 0.8111 0.7999 1.6907 0.7899 1.6402 0.8164 1.6065 0.8125 0.8148 1.6357 0.8138 0.7713 1.6839 0.7650 0.8096 1.6196 0.8118 0.8001 1.6806 0.7645 0.8100 1.5961 0.8201 0.8224 1.6369 0.8077 0.8127 1.6211 0.8179 0.7752 1.6472 0.8059 0.8149 0.8118 0.8177 1.6131 0.7655 0.8136 1.6182 0.8072 1.6901 0.7643 0.8111 0.7999 1.6907 0.7899 1.6402 0.8164 1.6065 0.8125 0.8148 1.6357 0.8138 0.7713 1.6839 0.7650 0.8096 1.6196 0.8118 0.8001 1.6806 0.7645 0.8100 1.5961 0.8201 0.8224 1.6369 0.8077 0.8127 1.6211 0.8179 0.7752 1.6472 0.8059 0.8149 0.8118 0.8177 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1703 0.6919 0.7061 0.7636 0.6556 0.1498 0.6999 0.7020 0.1735 0.1046 0.7615 0.6059 0.1396 0.1414 0.1075 0.1900 0.6395 0.1315 0.1197 0.1431 0.6735 0.1306 0.1115 0.1411 0.6856 0.6835 0.1261 0.6805 0.7704 0.7632 0.6332 0.1233 0.6719 0.7638 0.1486 0.7612 0.6363 0.1400 0.7005 0.6766 0.1709 0.6636 0.6425 0.1712 0.1673 0.6455 0.7763 0.6613 0.6331 0 27 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 21 4 31 5 6 5 8 5 23 5 32 7 25 8 13 9 10 9 17 9 29 10 37 11 12 11 15 11 41 12 16 13 14 13 15 14 19 16 17 16 18 19 20 19 21 19 39 22 23 22 24 22 30 25 26 25 27 25 38 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.019222842 -1067.936155882416 -0.25243 0.04749 -0.20494 -0.05006 -0.08367 -0.13373 -1.82104 -0.20285 -2.02389 2.03863 5.18180 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:.6005,-3.2675,-1.6693;-3.7162,1.2005,-1.1076;-.7047,-1.0819,-.1058;2.7702,.0892,-2.2121;2.382,.7502,-1.6124;1.5909,.7368,2.1921;2.2775,.9928,2.8162;2.0138,-.2369,-2.7295;1.6742,-.248,2.0696;-3.1389,.9975,-.3649;-2.2605,.7858,-.7579;-.8131,-1.9051,.4196;-1.7455,-1.865,.7176;1.6194,-1.8603,1.7571;2.1782,-1.9603,.9618;.7068,-1.9303,1.4105;-3.4651,-1.3819,1.0589;-3.4444,-.5391,.5624;-3.4536,-1.1147,1.9834;2.9548,-2.1201,-.6639;3.8247,-2.5161,-.7748;2.9574,-1.2955,-1.2078;-1.0605,.831,2.9048;-.0993,.8367,2.7158;-1.4018,.1116,2.3621;.3971,-1.0785,-3.2546;-.0079,-1.2596,-4.1083;.4326,-1.9396,-2.7733;-2.0567,2.9162,1.3963;-2.5214,2.3854,.7251;-1.6764,2.2356,1.9914;1.4565,1.7721,-.3294;1.5878,1.4238,.5781;1.0028,2.6404,-.2079;.04,4.0257,.1205;-.7334,3.6271,.59;-.3108,4.3018,-.7316;-.6727,.3266,-1.1608;-.3948,-.0965,-1.9996;1.4817,-3.0106,-1.3364;.0957,.8697,-.8621;-.0027,-2.9643,-.9681; 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 1302.1089491755 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 3.051e-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 0.012 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:.6005,-3.2675,-1.6693;-3.7162,1.2005,-1.1076;-.7047,-1.0819,-.1058;2.7702,.0892,-2.2121;2.382,.7502,-1.6124;1.5909,.7368,2.1921;2.2775,.9928,2.8162;2.0138,-.2369,-2.7295;1.6742,-.248,2.0696;-3.1389,.9975,-.3649;-2.2605,.7858,-.7579;-.8131,-1.9051,.4196;-1.7455,-1.865,.7176;1.6194,-1.8603,1.7571;2.1782,-1.9603,.9618;.7068,-1.9303,1.4105;-3.4651,-1.3819,1.0589;-3.4444,-.5391,.5624;-3.4536,-1.1147,1.9834;2.9548,-2.1201,-.6639;3.8247,-2.5161,-.7748;2.9574,-1.2955,-1.2078;-1.0605,.831,2.9048;-.0993,.8367,2.7158;-1.4018,.1116,2.3621;.3971,-1.0785,-3.2546;-.0079,-1.2596,-4.1083;.4326,-1.9396,-2.7733;-2.0567,2.9162,1.3963;-2.5214,2.3854,.7251;-1.6764,2.2356,1.9914;1.4565,1.7721,-.3294;1.5878,1.4238,.5781;1.0028,2.6404,-.2079;.04,4.0257,.1205;-.7334,3.6271,.59;-.3108,4.3018,-.7316;-.6727,.3266,-1.1608;-.3948,-.0965,-1.9996;1.4817,-3.0106,-1.3364;.0957,.8697,-.8621;-.0027,-2.9643,-.9681; 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 3002 GEPOL Volume 1601.5400 GEPOL Surface-area 1234.8418 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05378740 1302.10894918 -2370.16273658 -4068.42324723 1698.26051064 -0.09690229 -2129.31995777 1061.26617037 2.00639577 70.000281774803 70.000281774803 140.000563549605 -70.151090419797 -6.266154988932 -76.417245408728 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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