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:.4325,-1.2983,-2.0523;.1952,-.3539,-2.1291;-.1643,-1.6366,-1.3581;.8226,-.8391,2.1121;-.3264,-2.0159,.8124;-1.071,1.5876,-1.6106;.2726,.9483,2.1976;.4748,1.5332,2.9343;-2.5703,1.8124,-.9139;-3.2022,1.3498,-1.4743;.796,1.2865,1.4281;-2.5008,1.2534,-.1001;-1.0912,-2.0369,.1864;-1.4765,-2.9145,.2759;1.0549,-1.7372,1.812;1.7019,-1.5792,1.099;-.1597,1.4263,-1.9668;-.0727,1.9943,-2.7382;2.5615,-.9783,-.4132;1.849,-1.1387,-1.0784;3.3671,-1.3454,-.79;-2.2652,.2739,1.2644;-1.4374,.6125,1.6572;-1.9954,-.5786,.8739;1.7063,1.6863,.0484;2.1731,.8433,-.092;1.0436,1.7001,-.6724; 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 615.6934348740 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 3.121e-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 0.030 sec Total time needed 0.041 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:.4325,-1.2983,-2.0523;.1952,-.3539,-2.1291;-.1643,-1.6366,-1.3581;.8226,-.8391,2.1121;-.3264,-2.0159,.8124;-1.071,1.5876,-1.6106;.2726,.9483,2.1976;.4748,1.5332,2.9343;-2.5703,1.8124,-.9139;-3.2022,1.3498,-1.4743;.796,1.2865,1.4281;-2.5008,1.2534,-.1001;-1.0912,-2.0369,.1864;-1.4765,-2.9145,.2759;1.0549,-1.7372,1.812;1.7019,-1.5792,1.099;-.1597,1.4263,-1.9668;-.0727,1.9943,-2.7382;2.5615,-.9783,-.4132;1.849,-1.1387,-1.0784;3.3671,-1.3454,-.79;-2.2652,.2739,1.2644;-1.4374,.6125,1.6572;-1.9954,-.5786,.8739;1.7063,1.6863,.0484;2.1731,.8433,-.092;1.0436,1.7001,-.6724; 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 1926 GEPOL Volume 1038.6336 GEPOL Surface-area 811.4586 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59881617 615.69343487 -1302.29225105 -2173.84608492 871.55383388 -0.06228915 -1368.85687190 682.25805573 2.00636234 45.000104483206 45.000104483206 90.000208966412 -45.098798410724 -4.025790030408 -49.124588441132 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 -530.2945 -530.2463 -530.2222 -530.2166 -530.0489 -529.9135 -529.8719 -529.8520 -529.8391 -30.5497 -30.3276 -30.2169 -30.2031 -29.9542 -29.7829 -29.6755 -29.5196 -29.4133 -16.1720 -16.1156 -16.0937 -16.0604 -15.8162 -15.7215 -15.6848 -15.6480 -15.5743 -13.5559 -13.1739 -12.7287 -12.6422 -12.3625 -11.9628 -11.8839 -11.7809 -11.1902 -10.1484 -10.1420 -10.1108 -10.1020 -9.9616 -9.8835 -9.8600 -9.7909 -9.7756 2.8513 4.1189 4.3104 4.4442 5.0592 6.4574 6.5274 6.5659 6.6246 8.4001 8.6870 8.7554 8.9020 9.2101 9.4756 9.5932 9.8788 10.1457 22.1395 22.5516 22.6954 23.1540 23.4900 23.9108 23.9668 24.4322 24.6904 25.2048 25.2158 25.4892 25.6740 26.3578 26.7652 27.0136 27.0591 27.4277 27.9322 28.1913 28.5866 28.8585 29.2830 29.9136 30.2873 30.6242 30.8633 31.1454 31.3999 31.5282 32.2515 32.7207 32.8749 33.0691 33.2786 33.7996 34.1006 34.3663 35.0338 35.8597 37.3844 38.4490 38.9463 38.9609 39.8085 46.4423 47.5274 47.9859 48.1850 48.2416 48.2847 48.3690 48.4475 48.4739 48.5659 48.5870 48.6278 48.6674 48.6878 48.7874 48.8658 48.8994 48.9515 49.0386 49.0593 49.2164 49.2857 49.4550 49.9896 50.7083 51.0908 51.9930 53.1214 53.3211 53.3854 53.8456 54.0037 54.5456 54.8805 55.2815 55.6914 68.0469 68.8178 69.1535 69.3932 69.6916 69.9804 69.9980 70.2518 70.5347 74.1144 74.2796 74.4601 74.6529 74.7634 75.0694 75.1900 75.4745 76.2815 686.5638 688.8742 691.6595 692.9018 694.1255 695.4691 695.6618 695.8481 696.4730 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 -0.942777 0.455213 0.451528 0.452091 0.463626 0.471448 -0.902730 0.466909 -0.918410 0.459178 0.465890 0.463443 -0.897170 0.467969 -0.935922 0.453364 -0.901119 0.467661 -0.902596 0.462074 0.467404 -0.942366 0.455137 0.452323 -0.940645 0.451294 0.457185 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 8.9428 0.5448 0.5485 0.5479 0.5364 0.5286 8.9027 0.5331 8.9184 0.5408 0.5341 0.5366 8.8972 0.5320 8.9359 0.5466 8.9011 0.5323 8.9026 0.5379 0.5326 8.9424 0.5449 0.5477 8.9406 0.5487 0.5428 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 -0.9428 0.4552 0.4515 0.4521 0.4636 0.4714 -0.9027 0.4669 -0.9184 0.4592 0.4659 0.4634 -0.8972 0.4680 -0.9359 0.4534 -0.9011 0.4677 -0.9026 0.4621 0.4674 -0.9424 0.4551 0.4523 -0.9406 0.4513 0.4572 1.6011 0.8152 0.8185 0.8171 0.8113 0.8042 1.6776 0.7672 1.6266 0.7734 0.8099 0.8128 1.6860 0.7662 1.6099 0.8171 1.6852 0.7658 1.6745 0.8131 0.7673 1.6028 0.8153 0.8178 1.6056 0.8168 0.8147 1.6011 0.8152 0.8185 0.8171 0.8113 0.8042 1.6776 0.7672 1.6266 0.7734 0.8099 0.8128 1.6860 0.7662 1.6099 0.8171 1.6852 0.7658 1.6745 0.8131 0.7673 1.6028 0.8153 0.8178 1.6056 0.8168 0.8147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6894 0.6932 0.1742 0.1257 0.1262 0.1197 0.6978 0.6327 0.1743 0.1803 0.6210 0.7649 0.6286 0.1264 0.7741 0.6401 0.1777 0.1733 0.7647 0.1245 0.6928 0.1244 0.7640 0.1347 0.6346 0.7645 0.1144 0.6897 0.6935 0.7023 0.6803 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010744188 -686.525425574832 0.24422 -0.01436 0.22985 -0.36151 0.03860 -0.32291 -0.97848 -0.07463 -1.05311 1.12523 2.86011 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:.4333,-1.2957,-2.0525;.1939,-.3513,-2.1245;-.1635,-1.6381,-1.3603;.8226,-.8381,2.1104;-.3284,-2.0139,.8127;-1.072,1.5885,-1.6104;.2723,.9488,2.1961;.4788,1.5287,2.9353;-2.5734,1.8107,-.9168;-3.199,1.3391,-1.4751;.7961,1.2879,1.4274;-2.5,1.2586,-.0988;-1.0915,-2.036,.1851;-1.4778,-2.9127,.277;1.0528,-1.7369,1.8111;1.701,-1.5796,1.0988;-.1589,1.4296,-1.9634;-.0737,1.9905,-2.7406;2.5618,-.9771,-.4142;1.8473,-1.143,-1.0759;3.3667,-1.3438,-.7922;-2.2655,.2749,1.2631;-1.4374,.6112,1.6566;-1.9964,-.5789,.8751;1.7091,1.6872,.05;2.1744,.844,-.0923;1.0454,1.7009,-.6698; 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 615.7377859801 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 3.123e-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 0.009 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:.4333,-1.2957,-2.0525;.1939,-.3513,-2.1245;-.1635,-1.6381,-1.3603;.8226,-.8381,2.1104;-.3284,-2.0139,.8127;-1.072,1.5885,-1.6104;.2723,.9488,2.1961;.4788,1.5287,2.9353;-2.5734,1.8107,-.9168;-3.199,1.3391,-1.4751;.7961,1.2879,1.4274;-2.5,1.2586,-.0988;-1.0915,-2.036,.1851;-1.4778,-2.9127,.277;1.0528,-1.7369,1.8111;1.701,-1.5796,1.0988;-.1589,1.4296,-1.9634;-.0737,1.9905,-2.7406;2.5618,-.9771,-.4142;1.8473,-1.143,-1.0759;3.3667,-1.3438,-.7922;-2.2655,.2749,1.2631;-1.4374,.6112,1.6566;-1.9964,-.5789,.8751;1.7091,1.6872,.05;2.1744,.844,-.0923;1.0454,1.7009,-.6698; 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 1924 GEPOL Volume 1038.6172 GEPOL Surface-area 811.3888 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59885001 615.73778598 -1302.33663599 -2173.92719947 871.59056347 -0.06224627 -1368.86241906 682.26356905 2.00635426 45.000104240161 45.000104240161 90.000208480323 -45.099341301681 -4.025840312416 -49.125181614097 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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48.4451 48.4722 48.5654 48.5850 48.6263 48.6688 48.6848 48.7858 48.8644 48.9006 48.9537 49.0372 49.0567 49.2194 49.2784 49.4525 49.9866 50.7056 51.0847 51.9952 53.1191 53.3214 53.3791 53.8460 54.0063 54.5416 54.8838 55.2800 55.7024 68.0485 68.8128 69.1546 69.3973 69.6931 69.9793 70.0029 70.2632 70.5403 74.1355 74.3009 74.4750 74.6463 74.7441 75.0725 75.2324 75.4683 76.2714 686.5642 688.8746 691.6723 692.9018 694.1243 695.4764 695.6600 695.8474 696.4753 -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 -0.942691 0.455093 0.451607 0.452098 0.463628 0.471477 -0.902732 0.466912 -0.918408 0.459188 0.465934 0.463498 -0.897263 0.467872 -0.935782 0.453293 -0.901107 0.467737 -0.902693 0.462085 0.467333 -0.942348 0.455197 0.452212 -0.940651 0.451253 0.457256 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 8.9427 0.5449 0.5484 0.5479 0.5364 0.5285 8.9027 0.5331 8.9184 0.5408 0.5341 0.5365 8.8973 0.5321 8.9358 0.5467 8.9011 0.5323 8.9027 0.5379 0.5327 8.9423 0.5448 0.5478 8.9407 0.5487 0.5427 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 -0.9427 0.4551 0.4516 0.4521 0.4636 0.4715 -0.9027 0.4669 -0.9184 0.4592 0.4659 0.4635 -0.8973 0.4679 -0.9358 0.4533 -0.9011 0.4677 -0.9027 0.4621 0.4673 -0.9423 0.4552 0.4522 -0.9407 0.4513 0.4573 1.6013 0.8154 0.8184 0.8171 0.8113 0.8042 1.6776 0.7672 1.6267 0.7734 0.8099 0.8129 1.6858 0.7662 1.6101 0.8170 1.6852 0.7657 1.6743 0.8131 0.7673 1.6029 0.8152 0.8179 1.6058 0.8169 0.8146 1.6013 0.8154 0.8184 0.8171 0.8113 0.8042 1.6776 0.7672 1.6267 0.7734 0.8099 0.8129 1.6858 0.7662 1.6101 0.8170 1.6852 0.7657 1.6743 0.8131 0.7673 1.6029 0.8152 0.8179 1.6058 0.8169 0.8146 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6893 0.6933 0.1743 0.1260 0.1260 0.1199 0.6977 0.6327 0.1743 0.1803 0.6210 0.7649 0.6285 0.1263 0.7741 0.6403 0.1778 0.1732 0.7648 0.1245 0.6931 0.1242 0.7639 0.1346 0.6345 0.7645 0.1145 0.6898 0.6937 0.7023 0.6804 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010746393 -686.525457153737 0.24803 -0.01479 0.23325 -0.38342 0.03893 -0.34449 -0.96807 -0.07464 -1.04271 1.12264 2.85353 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:.4327,-1.2958,-2.0515;.195,-.3509,-2.124;-.1652,-1.6363,-1.3594;.8211,-.8376,2.1093;-.3278,-2.0143,.8112;-1.0717,1.59,-1.6083;.2731,.9489,2.1952;.4808,1.5271,2.9355;-2.5749,1.8079,-.9166;-3.1978,1.3376,-1.4786;.798,1.2878,1.4273;-2.5022,1.252,-.1015;-1.0931,-2.0352,.1862;-1.4792,-2.9119,.2782;1.0513,-1.737,1.8115;1.6997,-1.5801,1.0993;-.159,1.4296,-1.9617;-.0739,1.989,-2.7402;2.5612,-.9784,-.4139;1.848,-1.1364,-1.0788;3.3661,-1.3438,-.7931;-2.2658,.2755,1.2651;-1.4365,.6127,1.6554;-1.9965,-.5776,.8759;1.7111,1.6876,.0506;2.1757,.8439,-.0917;1.0476,1.701,-.6694; 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 615.7627084351 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 3.121e-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 0.014 sec Total time needed 0.024 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:.4327,-1.2958,-2.0515;.195,-.3509,-2.124;-.1652,-1.6363,-1.3594;.8211,-.8376,2.1093;-.3278,-2.0143,.8112;-1.0717,1.59,-1.6083;.2731,.9489,2.1952;.4808,1.5271,2.9355;-2.5749,1.8079,-.9166;-3.1978,1.3376,-1.4786;.798,1.2878,1.4273;-2.5022,1.252,-.1015;-1.0931,-2.0352,.1862;-1.4792,-2.9119,.2782;1.0513,-1.737,1.8115;1.6997,-1.5801,1.0993;-.159,1.4296,-1.9617;-.0739,1.989,-2.7402;2.5612,-.9784,-.4139;1.848,-1.1364,-1.0788;3.3661,-1.3438,-.7931;-2.2658,.2755,1.2651;-1.4365,.6127,1.6554;-1.9965,-.5776,.8759;1.7111,1.6876,.0506;2.1757,.8439,-.0917;1.0476,1.701,-.6694; 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 1923 GEPOL Volume 1038.6435 GEPOL Surface-area 811.3388 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59883160 615.76270844 -1302.36154004 -2173.96797426 871.60643423 -0.06237238 -1368.86279227 682.26396067 2.00635366 45.000108085535 45.000108085535 90.000216171071 -45.099472588330 -4.025859739251 -49.125332327581 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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48.4451 48.4723 48.5660 48.5835 48.6277 48.6679 48.6860 48.7846 48.8657 48.8962 48.9537 49.0375 49.0592 49.2152 49.2830 49.4522 49.9832 50.7036 51.0827 51.9910 53.1227 53.3180 53.3836 53.8446 54.0055 54.5468 54.8846 55.2815 55.7025 68.0565 68.8278 69.1630 69.4009 69.6999 69.9952 70.0133 70.2602 70.5403 74.1171 74.3046 74.4852 74.6563 74.7460 75.0769 75.2089 75.4908 76.2727 686.5676 688.8803 691.6740 692.9072 694.1331 695.4793 695.6648 695.8573 696.4793 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 -0.942624 0.455122 0.451560 0.452083 0.463630 0.471451 -0.902706 0.466922 -0.918379 0.459137 0.465970 0.463510 -0.897301 0.467863 -0.935793 0.453273 -0.901102 0.467731 -0.902752 0.462072 0.467309 -0.942354 0.455168 0.452219 -0.940515 0.451251 0.457254 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 8.9426 0.5449 0.5484 0.5479 0.5364 0.5285 8.9027 0.5331 8.9184 0.5409 0.5340 0.5365 8.8973 0.5321 8.9358 0.5467 8.9011 0.5323 8.9028 0.5379 0.5327 8.9424 0.5448 0.5478 8.9405 0.5487 0.5427 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 -0.9426 0.4551 0.4516 0.4521 0.4636 0.4715 -0.9027 0.4669 -0.9184 0.4591 0.4660 0.4635 -0.8973 0.4679 -0.9358 0.4533 -0.9011 0.4677 -0.9028 0.4621 0.4673 -0.9424 0.4552 0.4522 -0.9405 0.4513 0.4573 1.6014 0.8153 0.8185 0.8172 0.8113 0.8042 1.6776 0.7672 1.6267 0.7734 0.8099 0.8129 1.6857 0.7662 1.6101 0.8170 1.6852 0.7657 1.6742 0.8132 0.7673 1.6029 0.8153 0.8179 1.6060 0.8169 0.8146 1.6014 0.8153 0.8185 0.8172 0.8113 0.8042 1.6776 0.7672 1.6267 0.7734 0.8099 0.8129 1.6857 0.7662 1.6101 0.8170 1.6852 0.7657 1.6742 0.8132 0.7673 1.6029 0.8153 0.8179 1.6060 0.8169 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6892 0.6934 0.1744 0.1260 0.1260 0.1201 0.6975 0.6326 0.1744 0.1803 0.6210 0.7649 0.6284 0.1263 0.7741 0.6402 0.1778 0.1732 0.7648 0.1246 0.6932 0.1241 0.7639 0.1344 0.6344 0.7646 0.1145 0.6898 0.6936 0.7023 0.6805 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010748190 -686.525433523102 0.25635 -0.01421 0.24214 -0.37798 0.03975 -0.33823 -0.98433 -0.07518 -1.05951 1.13824 2.89318 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:.4324,-1.2953,-2.0516;.1951,-.3503,-2.1242;-.1653,-1.6354,-1.3592;.8204,-.8383,2.1096;-.3297,-2.0135,.8128;-1.0716,1.5878,-1.6089;.2745,.9478,2.1955;.4809,1.5273,2.935;-2.5749,1.8059,-.9185;-3.1996,1.3348,-1.4786;.7991,1.2866,1.4272;-2.5025,1.2522,-.1017;-1.0938,-2.035,.1861;-1.4801,-2.9117,.2781;1.0515,-1.7373,1.8108;1.6992,-1.5791,1.0984;-.1584,1.4294,-1.9615;-.0731,1.9906,-2.7383;2.5614,-.9761,-.4152;1.8472,-1.1396,-1.0778;3.3662,-1.3432,-.7933;-2.2655,.2763,1.2651;-1.4368,.6126,1.6575;-1.9961,-.5764,.8748;1.7119,1.6883,.0508;2.177,.8448,-.0916;1.0486,1.7021,-.6694; 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 615.7702184432 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 3.120e-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 0.011 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:.4324,-1.2953,-2.0516;.1951,-.3503,-2.1242;-.1653,-1.6354,-1.3592;.8204,-.8383,2.1096;-.3297,-2.0135,.8128;-1.0716,1.5878,-1.6089;.2745,.9478,2.1955;.4809,1.5273,2.935;-2.5749,1.8059,-.9185;-3.1996,1.3348,-1.4786;.7991,1.2866,1.4272;-2.5025,1.2522,-.1017;-1.0938,-2.035,.1861;-1.4801,-2.9117,.2781;1.0515,-1.7373,1.8108;1.6992,-1.5791,1.0984;-.1584,1.4294,-1.9615;-.0731,1.9906,-2.7383;2.5614,-.9761,-.4152;1.8472,-1.1396,-1.0778;3.3662,-1.3432,-.7933;-2.2655,.2763,1.2651;-1.4368,.6126,1.6575;-1.9961,-.5764,.8748;1.7119,1.6883,.0508;2.177,.8448,-.0916;1.0486,1.7021,-.6694; 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 1923 GEPOL Volume 1038.6578 GEPOL Surface-area 811.3247 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59884993 615.77021844 -1302.36906837 -2173.98728284 871.61821447 -0.06229200 -1368.86112817 682.26227824 2.00635617 45.000107148719 45.000107148719 90.000214297437 -45.099264398887 -4.025854289771 -49.125118688658 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 -530.2881 -530.2564 -530.2153 -530.2147 -530.0434 -529.9187 -529.8739 -529.8538 -529.8431 -30.5516 -30.3294 -30.2174 -30.2047 -29.9557 -29.7859 -29.6782 -29.5228 -29.4145 -16.1687 -16.1164 -16.0941 -16.0594 -15.8217 -15.7196 -15.6818 -15.6456 -15.5689 -13.5592 -13.1755 -12.7323 -12.6423 -12.3661 -11.9669 -11.8865 -11.7847 -11.1940 -10.1494 -10.1426 -10.1089 -10.1012 -9.9624 -9.8848 -9.8608 -9.7920 -9.7760 2.8518 4.1206 4.3126 4.4465 5.0639 6.4599 6.5283 6.5679 6.6293 8.4015 8.6857 8.7577 8.9054 9.2135 9.4739 9.5998 9.8842 10.1459 22.1318 22.5472 22.6858 23.1492 23.4866 23.9092 23.9670 24.4334 24.6952 25.2062 25.2186 25.4886 25.6714 26.3471 26.7646 27.0157 27.0736 27.4353 27.9358 28.1996 28.5959 28.8706 29.2891 29.9166 30.2900 30.6154 30.8657 31.1498 31.4035 31.5325 32.2555 32.7149 32.8765 33.0707 33.2756 33.8040 34.1106 34.3830 35.0373 35.8751 37.3789 38.4520 38.9480 38.9640 39.8140 46.4477 47.5239 47.9833 48.1826 48.2379 48.2811 48.3674 48.4456 48.4722 48.5646 48.5854 48.6269 48.6691 48.6862 48.7865 48.8651 48.8989 48.9529 49.0391 49.0595 49.2163 49.2815 49.4533 49.9842 50.7021 51.0838 51.9919 53.1219 53.3216 53.3854 53.8448 54.0055 54.5441 54.8832 55.2848 55.6961 68.0542 68.8221 69.1583 69.4022 69.6942 69.9896 70.0069 70.2606 70.5392 74.1285 74.3026 74.4760 74.6471 74.7469 75.0752 75.2066 75.4920 76.2842 686.5665 688.8776 691.6756 692.9065 694.1303 695.4813 695.6646 695.8535 696.4794 -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 -0.942660 0.455140 0.451538 0.452134 0.463637 0.471457 -0.902703 0.466922 -0.918322 0.459176 0.465961 0.463445 -0.897283 0.467861 -0.935812 0.453229 -0.901140 0.467721 -0.902738 0.462084 0.467290 -0.942319 0.455151 0.452247 -0.940522 0.451273 0.457232 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 8.9427 0.5449 0.5485 0.5479 0.5364 0.5285 8.9027 0.5331 8.9183 0.5408 0.5340 0.5366 8.8973 0.5321 8.9358 0.5468 8.9011 0.5323 8.9027 0.5379 0.5327 8.9423 0.5448 0.5478 8.9405 0.5487 0.5428 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 -0.9427 0.4551 0.4515 0.4521 0.4636 0.4715 -0.9027 0.4669 -0.9183 0.4592 0.4660 0.4634 -0.8973 0.4679 -0.9358 0.4532 -0.9011 0.4677 -0.9027 0.4621 0.4673 -0.9423 0.4552 0.4522 -0.9405 0.4513 0.4572 1.6014 0.8153 0.8185 0.8171 0.8113 0.8042 1.6777 0.7671 1.6267 0.7734 0.8099 0.8129 1.6857 0.7663 1.6101 0.8171 1.6851 0.7657 1.6742 0.8131 0.7674 1.6030 0.8153 0.8179 1.6060 0.8169 0.8146 1.6014 0.8153 0.8185 0.8171 0.8113 0.8042 1.6777 0.7671 1.6267 0.7734 0.8099 0.8129 1.6857 0.7663 1.6101 0.8171 1.6851 0.7657 1.6742 0.8131 0.7674 1.6030 0.8153 0.8179 1.6060 0.8169 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6891 0.6934 0.1744 0.1261 0.1260 0.1203 0.6973 0.6325 0.1744 0.1803 0.6210 0.7649 0.6284 0.1262 0.7741 0.6402 0.1779 0.1732 0.7648 0.1246 0.6933 0.1240 0.7639 0.1343 0.6344 0.7646 0.1146 0.6900 0.6935 0.7022 0.6806 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 10 24 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010748115 -686.525441701184 0.25036 -0.01520 0.23517 -0.38012 0.03983 -0.34029 -0.97608 -0.07425 -1.05032 1.12884 2.86928 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:.4324,-1.2953,-2.0516;.1951,-.3503,-2.1242;-.1653,-1.6354,-1.3592;.8204,-.8383,2.1096;-.3297,-2.0135,.8128;-1.0716,1.5878,-1.6089;.2745,.9478,2.1955;.4809,1.5273,2.935;-2.5749,1.8059,-.9185;-3.1996,1.3348,-1.4786;.7991,1.2866,1.4272;-2.5025,1.2522,-.1017;-1.0938,-2.035,.1861;-1.4801,-2.9117,.2781;1.0515,-1.7373,1.8108;1.6992,-1.5791,1.0984;-.1584,1.4294,-1.9615;-.0731,1.9906,-2.7383;2.5614,-.9761,-.4152;1.8472,-1.1396,-1.0778;3.3662,-1.3432,-.7933;-2.2655,.2763,1.2651;-1.4368,.6126,1.6575;-1.9961,-.5764,.8748;1.7119,1.6883,.0508;2.177,.8448,-.0916;1.0486,1.7021,-.6694; 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 615.7702184432 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 3.120e-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 0.021 sec Total time needed 0.031 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:.4324,-1.2953,-2.0516;.1951,-.3503,-2.1242;-.1653,-1.6354,-1.3592;.8204,-.8383,2.1096;-.3297,-2.0135,.8128;-1.0716,1.5878,-1.6089;.2745,.9478,2.1955;.4809,1.5273,2.935;-2.5749,1.8059,-.9185;-3.1996,1.3348,-1.4786;.7991,1.2866,1.4272;-2.5025,1.2522,-.1017;-1.0938,-2.035,.1861;-1.4801,-2.9117,.2781;1.0515,-1.7373,1.8108;1.6992,-1.5791,1.0984;-.1584,1.4294,-1.9615;-.0731,1.9906,-2.7383;2.5614,-.9761,-.4152;1.8472,-1.1396,-1.0778;3.3662,-1.3432,-.7933;-2.2655,.2763,1.2651;-1.4368,.6126,1.6575;-1.9961,-.5764,.8748;1.7119,1.6883,.0508;2.177,.8448,-.0916;1.0486,1.7021,-.6694; 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 1923 GEPOL Volume 1038.6578 GEPOL Surface-area 811.3247 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59887563 615.77021844 -1302.36909407 -2173.98739840 871.61830432 -0.06229924 -1368.86136398 682.26248835 2.00635589 45.000107173401 45.000107173401 90.000214346802 -45.099207975840 -4.025853165337 -49.125061141177 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 -530.2926 -530.2491 -530.2182 -530.2171 -530.0499 -529.9169 -529.8749 -529.8526 -529.8423 -30.5519 -30.3293 -30.2186 -30.2053 -29.9562 -29.7856 -29.6787 -29.5232 -29.4148 -16.1692 -16.1162 -16.0942 -16.0600 -15.8231 -15.7197 -15.6820 -15.6457 -15.5690 -13.5593 -13.1756 -12.7329 -12.6422 -12.3670 -11.9671 -11.8870 -11.7844 -11.1941 -10.1487 -10.1427 -10.1097 -10.1019 -9.9638 -9.8845 -9.8610 -9.7920 -9.7763 2.8516 4.1204 4.3123 4.4461 5.0634 6.4597 6.5284 6.5676 6.6288 8.4014 8.6857 8.7575 8.9052 9.2132 9.4736 9.5996 9.8840 10.1459 22.1315 22.5473 22.6857 23.1490 23.4865 23.9089 23.9668 24.4333 24.6947 25.2061 25.2183 25.4881 25.6712 26.3470 26.7645 27.0153 27.0733 27.4350 27.9354 28.1997 28.5958 28.8701 29.2888 29.9158 30.2897 30.6162 30.8652 31.1494 31.4033 31.5324 32.2545 32.7152 32.8758 33.0705 33.2749 33.8043 34.1104 34.3826 35.0369 35.8744 37.3789 38.4520 38.9480 38.9638 39.8137 46.4476 47.5234 47.9831 48.1823 48.2380 48.2804 48.3667 48.4452 48.4723 48.5648 48.5851 48.6272 48.6684 48.6858 48.7857 48.8653 48.8984 48.9531 49.0387 49.0592 49.2164 49.2816 49.4525 49.9844 50.7017 51.0834 51.9919 53.1221 53.3210 53.3849 53.8445 54.0050 54.5441 54.8830 55.2847 55.6960 68.0539 68.8217 69.1581 69.4019 69.6945 69.9891 70.0065 70.2603 70.5391 74.1285 74.3019 74.4754 74.6470 74.7470 75.0750 75.2060 75.4916 76.2845 686.5658 688.8771 691.6742 692.9040 694.1316 695.4805 695.6654 695.8522 696.4792 -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 -0.942668 0.455146 0.451529 0.452175 0.463646 0.471461 -0.902721 0.466930 -0.918382 0.459195 0.465955 0.463481 -0.897315 0.467877 -0.935803 0.453179 -0.901089 0.467691 -0.902765 0.462099 0.467294 -0.942301 0.455141 0.452248 -0.940527 0.451309 0.457217 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 8.9427 0.5449 0.5485 0.5478 0.5364 0.5285 8.9027 0.5331 8.9184 0.5408 0.5340 0.5365 8.8973 0.5321 8.9358 0.5468 8.9011 0.5323 8.9028 0.5379 0.5327 8.9423 0.5449 0.5478 8.9405 0.5487 0.5428 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 -0.9427 0.4551 0.4515 0.4522 0.4636 0.4715 -0.9027 0.4669 -0.9184 0.4592 0.4660 0.4635 -0.8973 0.4679 -0.9358 0.4532 -0.9011 0.4677 -0.9028 0.4621 0.4673 -0.9423 0.4551 0.4522 -0.9405 0.4513 0.4572 1.6013 0.8153 0.8185 0.8171 0.8113 0.8042 1.6777 0.7671 1.6267 0.7734 0.8099 0.8129 1.6857 0.7662 1.6101 0.8171 1.6852 0.7657 1.6742 0.8131 0.7674 1.6030 0.8153 0.8179 1.6060 0.8169 0.8146 1.6013 0.8153 0.8185 0.8171 0.8113 0.8042 1.6777 0.7671 1.6267 0.7734 0.8099 0.8129 1.6857 0.7662 1.6101 0.8171 1.6852 0.7657 1.6742 0.8131 0.7674 1.6030 0.8153 0.8179 1.6060 0.8169 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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