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:.125,-.872,-1.0985;-.7,-.5286,-.6901;.8232,-.478,-.5339;.2966,.2852,-2.4832;-.9157,.0871,1.8137;-.6021,-3.8335,-.3468;1.7643,.4493,.726;2.5883,.0428,1.0105;-1.9278,.3342,.2725;-1.8198,1.2702,-.0333;1.1033,.274,1.4437;-2.8602,.1228,.1658;-.2071,-.0789,2.4616;-.169,-1.0593,2.527;.4328,1.0292,-3.1046;1.1549,.7418,-3.6737;.2182,-3.4079,-.0787;.1811,-2.5194,-.4951;-1.4829,2.8337,-.5826;-.5005,2.8247,-.6649;-1.794,2.8022,-1.4966;1.2192,2.6374,-.9888;1.0476,2.1309,-1.8099;1.4807,1.9548,-.3455;-.1194,-2.8128,2.5475;.0056,-3.0487,1.599;.7203,-3.0326,2.9633; 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 597.4130860919 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 3.307e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.125,-.872,-1.0985;-.7,-.5286,-.6901;.8232,-.478,-.5339;.2966,.2852,-2.4832;-.9157,.0871,1.8137;-.6021,-3.8335,-.3468;1.7643,.4493,.726;2.5883,.0428,1.0105;-1.9278,.3342,.2725;-1.8198,1.2702,-.0333;1.1033,.274,1.4437;-2.8602,.1228,.1658;-.2071,-.0789,2.4616;-.169,-1.0593,2.527;.4328,1.0292,-3.1046;1.1549,.7418,-3.6737;.2182,-3.4079,-.0787;.1811,-2.5194,-.4951;-1.4829,2.8337,-.5826;-.5005,2.8247,-.6649;-1.794,2.8022,-1.4966;1.2192,2.6374,-.9888;1.0476,2.1309,-1.8099;1.4807,1.9548,-.3455;-.1194,-2.8128,2.5475;.0056,-3.0487,1.599;.7203,-3.0326,2.9633; 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 1949 GEPOL Volume 1045.6313 GEPOL Surface-area 835.2490 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -686.59128153 597.41308609 -1284.00436762 -2136.84714133 852.84277371 -0.07448612 -1368.85170901 682.26042748 2.00634780 44.999824811439 44.999824811439 89.999649622877 -45.097815334010 -4.022955133612 -49.120770467622 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 -530.2709 -530.2376 -530.2192 -530.1529 -530.0778 -530.0622 -529.9781 -529.8205 -529.7838 -30.5920 -30.2961 -30.1744 -30.1443 -30.0502 -29.8928 -29.6282 -29.5136 -29.4317 -16.1987 -16.1179 -15.9606 -15.8435 -15.8203 -15.7886 -15.7436 -15.6109 -15.5845 -13.5198 -12.9874 -12.9265 -12.4384 -12.3495 -12.0556 -11.9715 -11.7934 -11.4181 -10.2091 -10.1672 -10.0687 -9.9993 -9.9580 -9.9227 -9.8949 -9.7672 -9.7271 2.8298 4.0047 4.4612 4.5478 5.0210 5.2177 6.3802 6.5785 6.7189 8.0897 8.4259 8.5674 9.0995 9.1665 9.3809 9.4819 9.7730 9.9990 21.7818 21.9318 22.9636 23.2880 23.5026 23.7864 24.0872 24.3122 24.8274 25.3441 25.4176 25.7914 26.0138 26.2167 26.5481 26.6285 26.7709 27.4738 27.5633 27.9743 28.3206 28.5781 28.8421 29.2850 30.2488 30.4118 30.4965 31.1305 31.5153 31.6120 31.9386 32.4254 32.6320 33.2346 33.4738 33.6866 33.8800 34.3687 34.8587 36.2903 36.5588 36.9170 38.3602 39.0946 40.0417 47.2852 47.3766 47.6719 48.0855 48.1444 48.2606 48.3537 48.4010 48.5045 48.5434 48.6183 48.6609 48.7054 48.7228 48.8012 48.8359 48.9184 48.9587 49.0393 49.0778 49.2053 49.2949 49.4416 49.5114 50.4706 50.7628 51.3938 51.6336 53.1576 53.2515 53.5896 53.8387 54.4906 54.7780 55.0674 55.4708 67.8590 68.1447 68.7753 69.0558 69.3682 69.6268 69.8106 70.3160 70.5847 73.7445 73.9001 74.4765 74.6293 74.9777 75.2756 75.3052 75.4159 75.8667 687.9196 688.8046 689.0683 692.2250 694.7323 694.8374 695.4355 695.9517 696.7539 -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 -0.922660 0.464800 0.460632 0.458891 0.452924 0.459469 -0.903979 0.467205 -0.900912 0.470399 0.464933 0.468840 -0.948238 0.451890 -0.912437 0.458962 -0.914291 0.464216 -0.911046 0.456949 0.459255 -0.942627 0.447001 0.452977 -0.918274 0.458124 0.456997 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 8.9227 0.5352 0.5394 0.5411 0.5471 0.5405 8.9040 0.5328 8.9009 0.5296 0.5351 0.5312 8.9482 0.5481 8.9124 0.5410 8.9143 0.5358 8.9110 0.5431 0.5407 8.9426 0.5530 0.5470 8.9183 0.5419 0.5430 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 -0.9227 0.4648 0.4606 0.4589 0.4529 0.4595 -0.9040 0.4672 -0.9009 0.4704 0.4649 0.4688 -0.9482 0.4519 -0.9124 0.4590 -0.9143 0.4642 -0.9110 0.4569 0.4593 -0.9426 0.4470 0.4530 -0.9183 0.4581 0.4570 1.6714 0.8067 0.8104 0.8123 0.8145 0.7731 1.6740 0.7670 1.6836 0.8040 0.8115 0.7655 1.5954 0.8243 1.6260 0.7743 1.6291 0.8087 1.6343 0.8205 0.7741 1.6001 0.8267 0.8158 1.6197 0.8179 0.7748 1.6714 0.8067 0.8104 0.8123 0.8145 0.7731 1.6740 0.7670 1.6836 0.8040 0.8115 0.7655 1.5954 0.8243 1.6260 0.7743 1.6291 0.8087 1.6343 0.8205 0.7741 1.6001 0.8267 0.8158 1.6197 0.8179 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6641 0.6697 0.1333 0.1451 0.1398 0.1358 0.6761 0.1154 0.6991 0.7744 0.7644 0.6264 0.1098 0.6277 0.7630 0.1735 0.1819 0.6676 0.1569 0.7755 0.1434 0.6622 0.1615 0.6545 0.7728 0.1675 0.6823 0.7043 0.6558 0.7767 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010398288 -686.521633362811 -0.00365 -0.10769 -0.11134 -1.82114 -0.12951 -1.95065 -1.13102 -0.11238 -1.24340 2.31592 5.88660 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:.1256,-.8723,-1.0995;-.6997,-.5287,-.6925;.8229,-.4785,-.5337;.2955,.2826,-2.4899;-.9161,.0863,1.814;-.6052,-3.8342,-.345;1.7641,.4493,.726;2.5873,.041,1.0103;-1.9286,.3333,.2714;-1.8207,1.2695,-.0316;1.1034,.2752,1.4438;-2.8613,.1223,.1657;-.2077,-.0786,2.4623;-.168,-1.0588,2.5274;.4326,1.0235,-3.1143;1.1707,.7434,-3.6647;.2158,-3.4095,-.0785;.1796,-2.521,-.495;-1.4815,2.8343,-.5782;-.5007,2.8267,-.6703;-1.7995,2.8123,-1.4872;1.2139,2.6373,-.9898;1.0462,2.1294,-1.8101;1.4804,1.9571,-.3467;-.1165,-2.8124,2.5479;.0069,-3.0489,1.5999;.7232,-3.0321,2.9624; 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 597.2468850270 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 3.305e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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:.1256,-.8723,-1.0995;-.6997,-.5287,-.6925;.8229,-.4785,-.5337;.2955,.2826,-2.4899;-.9161,.0863,1.814;-.6052,-3.8342,-.345;1.7641,.4493,.726;2.5873,.041,1.0103;-1.9286,.3333,.2714;-1.8207,1.2695,-.0316;1.1034,.2752,1.4438;-2.8613,.1223,.1657;-.2077,-.0786,2.4623;-.168,-1.0588,2.5274;.4326,1.0235,-3.1143;1.1707,.7434,-3.6647;.2158,-3.4095,-.0785;.1796,-2.521,-.495;-1.4815,2.8343,-.5782;-.5007,2.8267,-.6703;-1.7995,2.8123,-1.4872;1.2139,2.6373,-.9898;1.0462,2.1294,-1.8101;1.4804,1.9571,-.3467;-.1165,-2.8124,2.5479;.0069,-3.0489,1.5999;.7232,-3.0321,2.9624; 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 1948 GEPOL Volume 1045.7381 GEPOL Surface-area 835.5062 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59119763 597.24688503 -1283.83808266 -2136.50587880 852.66779615 -0.07443076 -1368.86206474 682.27086711 2.00633228 44.999828111867 44.999828111867 89.999656223735 -45.099374719318 -4.022954165374 -49.122328884692 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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48.5010 48.5432 48.6157 48.6598 48.7031 48.7224 48.7980 48.8343 48.9147 48.9598 49.0332 49.0753 49.2035 49.3179 49.4378 49.5001 50.4820 50.7509 51.3719 51.6379 53.1609 53.2657 53.5962 53.8353 54.4892 54.7800 55.0814 55.4696 67.9627 68.1543 68.7728 69.0609 69.3752 69.6011 69.8114 70.2799 70.5873 73.7482 73.9120 74.4932 74.6219 74.9789 75.2678 75.3231 75.4242 75.8944 687.9268 688.8141 689.0710 692.2144 694.7257 694.8303 695.4348 695.9490 696.7425 -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 -0.922609 0.464694 0.460478 0.458620 0.452811 0.459499 -0.903908 0.467174 -0.900902 0.470394 0.464857 0.468814 -0.948180 0.451891 -0.912385 0.458792 -0.914232 0.464097 -0.911458 0.457141 0.459020 -0.941466 0.446756 0.453218 -0.918209 0.458104 0.456988 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 8.9226 0.5353 0.5395 0.5414 0.5472 0.5405 8.9039 0.5328 8.9009 0.5296 0.5351 0.5312 8.9482 0.5481 8.9124 0.5412 8.9142 0.5359 8.9115 0.5429 0.5410 8.9415 0.5532 0.5468 8.9182 0.5419 0.5430 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 -0.9226 0.4647 0.4605 0.4586 0.4528 0.4595 -0.9039 0.4672 -0.9009 0.4704 0.4649 0.4688 -0.9482 0.4519 -0.9124 0.4588 -0.9142 0.4641 -0.9115 0.4571 0.4590 -0.9415 0.4468 0.4532 -0.9182 0.4581 0.4570 1.6713 0.8067 0.8106 0.8126 0.8146 0.7730 1.6740 0.7670 1.6835 0.8041 0.8116 0.7656 1.5954 0.8243 1.6257 0.7744 1.6291 0.8088 1.6336 0.8203 0.7741 1.6015 0.8268 0.8155 1.6197 0.8180 0.7748 1.6713 0.8067 0.8106 0.8126 0.8146 0.7730 1.6740 0.7670 1.6835 0.8041 0.8116 0.7656 1.5954 0.8243 1.6257 0.7744 1.6291 0.8088 1.6336 0.8203 0.7741 1.6015 0.8268 0.8155 1.6197 0.8180 0.7748 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6645 0.6699 0.1329 0.1450 0.1395 0.1358 0.6770 0.1153 0.6994 0.7743 0.7645 0.6268 0.1094 0.6281 0.7631 0.1732 0.1816 0.6677 0.1568 0.7757 0.1424 0.6624 0.1614 0.6540 0.7732 0.1680 0.6833 0.7045 0.6560 0.7767 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010389945 -686.521673851267 0.00779 -0.10326 -0.09547 -1.80294 -0.12710 -1.93004 -1.11324 -0.11050 -1.22374 2.28729 5.81383 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:.1261,-.8743,-1.1021;-.6996,-.5296,-.6978;.8219,-.4781,-.5362;.2986,.2728,-2.508;-.9179,.0847,1.8153;-.6155,-3.8357,-.3395;1.7635,.4494,.7249;2.5846,.0362,1.0083;-1.932,.3325,.2689;-1.8246,1.2685,-.0316;1.1031,.2767,1.4425;-2.8648,.1211,.1654;-.2097,-.0774,2.4642;-.1667,-1.0572,2.5294;.4397,1.0059,-3.1397;1.217,.7419,-3.6446;.2087,-3.4141,-.0783;.175,-2.5259,-.4951;-1.481,2.8421,-.5615;-.5016,2.8231,-.6672;-1.8115,2.8422,-1.4637;1.2005,2.6403,-.9954;1.0374,2.1313,-1.814;1.4738,1.9632,-.3527;-.1072,-2.8113,2.5503;.0099,-3.0497,1.6025;.7347,-3.03,2.9599; 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 596.5229446897 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 3.303e-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 0.023 sec Total time needed 0.033 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:.1261,-.8743,-1.1021;-.6996,-.5296,-.6978;.8219,-.4781,-.5362;.2986,.2728,-2.508;-.9179,.0847,1.8153;-.6155,-3.8357,-.3395;1.7635,.4494,.7249;2.5846,.0362,1.0083;-1.932,.3325,.2689;-1.8246,1.2685,-.0316;1.1031,.2767,1.4425;-2.8648,.1211,.1654;-.2097,-.0774,2.4642;-.1667,-1.0572,2.5294;.4397,1.0059,-3.1397;1.217,.7419,-3.6446;.2087,-3.4141,-.0783;.175,-2.5259,-.4951;-1.481,2.8421,-.5615;-.5016,2.8231,-.6672;-1.8115,2.8422,-1.4637;1.2005,2.6403,-.9954;1.0374,2.1313,-1.814;1.4738,1.9632,-.3527;-.1072,-2.8113,2.5503;.0099,-3.0497,1.6025;.7347,-3.03,2.9599; 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 1948 GEPOL Volume 1046.4573 GEPOL Surface-area 837.0402 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59093782 596.52294469 -1283.11388251 -2135.03869870 851.92481618 -0.07465170 -1368.87044895 682.27951113 2.00631915 44.999841710680 44.999841710680 89.999683421361 -45.100272058988 -4.022615033013 -49.122887092001 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 -530.2657 -530.2300 -530.2189 -530.0980 -530.0763 -530.0722 -529.9716 -529.8609 -529.7828 -30.5882 -30.3021 -30.1775 -30.1419 -30.0679 -29.8988 -29.6351 -29.5509 -29.4439 -16.2038 -16.1121 -15.9483 -15.8439 -15.8221 -15.7983 -15.7483 -15.6185 -15.6125 -13.5008 -12.9827 -12.9269 -12.4363 -12.3526 -12.0534 -11.9838 -11.8061 -11.4332 -10.2058 -10.1678 -10.0692 -9.9940 -9.9628 -9.9229 -9.8964 -9.7957 -9.7294 2.8279 4.0195 4.4463 4.5514 5.0315 5.2160 6.3739 6.5654 6.7115 8.0976 8.4378 8.5225 9.0525 9.1799 9.3544 9.4891 9.7603 9.9955 21.8004 21.9406 22.9655 23.3225 23.5544 23.8037 24.0956 24.3205 24.8645 25.3497 25.4352 25.8097 26.0377 26.2304 26.5624 26.6344 26.8303 27.4723 27.5910 27.9761 28.2955 28.5425 28.8281 29.2481 30.2269 30.4002 30.4506 31.0427 31.5118 31.6014 31.9203 32.3966 32.6239 33.1886 33.4451 33.6648 33.9145 34.3695 34.8381 36.2533 36.5227 36.8643 38.3699 39.1268 40.0481 47.2899 47.3421 47.6972 48.0840 48.1432 48.2591 48.3310 48.3966 48.4949 48.5448 48.6154 48.6605 48.7004 48.7215 48.8018 48.8306 48.9066 48.9661 49.0172 49.0705 49.1998 49.3623 49.4310 49.4914 50.4884 50.7142 51.3157 51.6530 53.1777 53.2834 53.6170 53.8188 54.4838 54.7850 55.1175 55.4714 67.9919 68.1847 68.7189 69.0453 69.3384 69.5320 69.7973 70.1822 70.5873 73.7353 73.8818 74.4969 74.5919 74.9621 75.2192 75.3104 75.4278 75.8940 687.9347 688.8045 689.0552 692.1714 694.6799 694.8076 695.4221 695.9210 696.7012 -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 -0.922332 0.464344 0.460133 0.457963 0.452514 0.459564 -0.903793 0.467113 -0.900877 0.470124 0.464553 0.468754 -0.947984 0.451902 -0.912329 0.458502 -0.914091 0.463820 -0.912748 0.457689 0.458734 -0.938702 0.446304 0.453876 -0.918115 0.458037 0.457046 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 8.9223 0.5357 0.5399 0.5420 0.5475 0.5404 8.9038 0.5329 8.9009 0.5299 0.5354 0.5312 8.9480 0.5481 8.9123 0.5415 8.9141 0.5362 8.9127 0.5423 0.5413 8.9387 0.5537 0.5461 8.9181 0.5420 0.5430 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 -0.9223 0.4643 0.4601 0.4580 0.4525 0.4596 -0.9038 0.4671 -0.9009 0.4701 0.4646 0.4688 -0.9480 0.4519 -0.9123 0.4585 -0.9141 0.4638 -0.9127 0.4577 0.4587 -0.9387 0.4463 0.4539 -0.9181 0.4580 0.4570 1.6713 0.8070 0.8110 0.8132 0.8149 0.7730 1.6737 0.7671 1.6830 0.8044 0.8119 0.7656 1.5954 0.8243 1.6247 0.7746 1.6291 0.8091 1.6317 0.8198 0.7741 1.6049 0.8271 0.8146 1.6197 0.8181 0.7748 1.6713 0.8070 0.8110 0.8132 0.8149 0.7730 1.6737 0.7671 1.6830 0.8044 0.8119 0.7656 1.5954 0.8243 1.6247 0.7746 1.6291 0.8091 1.6317 0.8198 0.7741 1.6049 0.8271 0.8146 1.6197 0.8181 0.7748 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6657 0.6705 0.1316 0.1447 0.1387 0.1357 0.6791 0.1150 0.7000 0.7743 0.7646 0.6279 0.1082 0.6290 0.7632 0.1726 0.1809 0.6680 0.1565 0.7761 0.1400 0.6631 0.1610 0.6523 0.7737 0.1691 0.6859 0.7049 0.6565 0.7767 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010363242 -686.521750213672 0.03048 -0.09192 -0.06144 -1.77366 -0.11999 -1.89365 -1.07348 -0.10672 -1.18021 2.23217 5.67372 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:.1261,-.8753,-1.1033;-.6998,-.5304,-.6999;.8215,-.4793,-.5369;.3043,.2702,-2.5106;-.9188,.0842,1.8153;-.6181,-3.8359,-.3384;1.7627,.4492,.724;2.5837,.0358,1.0076;-1.9328,.3312,.2675;-1.8251,1.2687,-.0284;1.1024,.2768,1.4417;-2.8659,.1211,.1641;-.2106,-.0773,2.4643;-.1667,-1.057,2.5297;.448,1.0033,-3.1417;1.2219,.737,-3.6468;.2067,-3.4148,-.0781;.1733,-2.5269,-.4952;-1.4822,2.8437,-.5561;-.5027,2.829,-.6656;-1.8169,2.8487,-1.4578;1.1976,2.6405,-.9959;1.0376,2.1329,-1.8157;1.4715,1.9631,-.3539;-.1048,-2.8113,2.5512;.0116,-3.0496,1.6033;.7379,-3.029,2.9601; 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 596.3890595754 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 3.308e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1261,-.8753,-1.1033;-.6998,-.5304,-.6999;.8215,-.4793,-.5369;.3043,.2702,-2.5106;-.9188,.0842,1.8153;-.6181,-3.8359,-.3384;1.7627,.4492,.724;2.5837,.0358,1.0076;-1.9328,.3312,.2675;-1.8251,1.2687,-.0284;1.1024,.2768,1.4417;-2.8659,.1211,.1641;-.2106,-.0773,2.4643;-.1667,-1.057,2.5297;.448,1.0033,-3.1417;1.2219,.737,-3.6468;.2067,-3.4148,-.0781;.1733,-2.5269,-.4952;-1.4822,2.8437,-.5561;-.5027,2.829,-.6656;-1.8169,2.8487,-1.4578;1.1976,2.6405,-.9959;1.0376,2.1329,-1.8157;1.4715,1.9631,-.3539;-.1048,-2.8113,2.5512;.0116,-3.0496,1.6033;.7379,-3.029,2.9601; 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 1948 GEPOL Volume 1046.6123 GEPOL Surface-area 837.2432 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -686.59097680 596.38905958 -1282.98003637 -2134.78585101 851.80581463 -0.07450033 -1368.87303515 682.28205835 2.00631545 44.999844986952 44.999844986952 89.999689973903 -45.100293488968 -4.022573568774 -49.122867057742 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 -530.2674 -530.2304 -530.2196 -530.0858 -530.0793 -530.0740 -529.9769 -529.8830 -529.7833 -30.5869 -30.2961 -30.1807 -30.1459 -30.0670 -29.9026 -29.6344 -29.5549 -29.4448 -16.2024 -16.1119 -15.9545 -15.8419 -15.8231 -15.7976 -15.7494 -15.6241 -15.6120 -13.5000 -12.9835 -12.9296 -12.4367 -12.3456 -12.0550 -11.9849 -11.8082 -11.4327 -10.2061 -10.1682 -10.0700 -9.9902 -9.9655 -9.9256 -9.8983 -9.7977 -9.7298 2.8286 4.0211 4.4459 4.5542 5.0279 5.2118 6.3767 6.5633 6.7091 8.0951 8.4344 8.5223 9.0505 9.1777 9.3509 9.4864 9.7569 9.9929 21.8025 21.9462 22.9680 23.3234 23.5568 23.8043 24.0974 24.3180 24.8627 25.3485 25.4362 25.8067 26.0428 26.2439 26.5631 26.6394 26.8275 27.4732 27.5903 27.9720 28.2736 28.5432 28.8257 29.2488 30.2248 30.3983 30.4420 31.0411 31.5075 31.5984 31.9166 32.3735 32.6210 33.1851 33.4418 33.6652 33.9159 34.3721 34.8327 36.2396 36.5153 36.8463 38.3671 39.1135 40.0384 47.2877 47.3394 47.6967 48.0835 48.1474 48.2622 48.3298 48.3958 48.4937 48.5445 48.6130 48.6569 48.7011 48.7219 48.7951 48.8348 48.9037 48.9650 49.0140 49.0695 49.1986 49.3463 49.4219 49.4863 50.5004 50.7206 51.3287 51.6576 53.1765 53.2842 53.6175 53.8207 54.4743 54.7828 55.1152 55.4693 67.9803 68.1903 68.7232 69.0424 69.3370 69.5219 69.7982 70.1842 70.5791 73.7355 73.8922 74.4897 74.5851 74.9598 75.2132 75.2987 75.4196 75.8833 687.9312 688.7975 689.0482 692.1639 694.6683 694.7968 695.4115 695.9015 696.6917 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 -0.922318 0.464322 0.460134 0.457997 0.452482 0.459582 -0.903748 0.467116 -0.900945 0.470079 0.464532 0.468740 -0.947964 0.451891 -0.912277 0.458346 -0.914107 0.463808 -0.912816 0.457762 0.458753 -0.938778 0.446455 0.453974 -0.918148 0.458045 0.457084 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 8.9223 0.5357 0.5399 0.5420 0.5475 0.5404 8.9037 0.5329 8.9009 0.5299 0.5355 0.5313 8.9480 0.5481 8.9123 0.5417 8.9141 0.5362 8.9128 0.5422 0.5412 8.9388 0.5535 0.5460 8.9181 0.5420 0.5429 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 -0.9223 0.4643 0.4601 0.4580 0.4525 0.4596 -0.9037 0.4671 -0.9009 0.4701 0.4645 0.4687 -0.9480 0.4519 -0.9123 0.4583 -0.9141 0.4638 -0.9128 0.4578 0.4588 -0.9388 0.4465 0.4540 -0.9181 0.4580 0.4571 1.6712 0.8070 0.8110 0.8132 0.8149 0.7730 1.6737 0.7671 1.6829 0.8045 0.8119 0.7656 1.5954 0.8243 1.6246 0.7747 1.6291 0.8091 1.6316 0.8197 0.7741 1.6049 0.8269 0.8145 1.6197 0.8180 0.7747 1.6712 0.8070 0.8110 0.8132 0.8149 0.7730 1.6737 0.7671 1.6829 0.8045 0.8119 0.7656 1.5954 0.8243 1.6246 0.7747 1.6291 0.8091 1.6316 0.8196 0.7741 1.6049 0.8269 0.8145 1.6197 0.8180 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6658 0.6705 0.1315 0.1447 0.1386 0.1357 0.6792 0.1149 0.7001 0.7743 0.7646 0.6281 0.1082 0.6291 0.7632 0.1726 0.1808 0.6680 0.1565 0.7762 0.1398 0.6631 0.1610 0.6522 0.7737 0.1690 0.6860 0.7048 0.6565 0.7766 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010355027 -686.521833330695 0.02530 -0.09125 -0.06595 -1.76377 -0.11949 -1.88326 -1.07481 -0.10708 -1.18189 2.22438 5.65393 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:.1243,-.8777,-1.106;-.7013,-.5315,-.7034;.8201,-.4822,-.5399;.3207,.262,-2.5178;-.9205,.0839,1.8158;-.6254,-3.8362,-.3363;1.7605,.4495,.7201;2.581,.0348,1.003;-1.935,.3321,.2667;-1.8292,1.2704,-.0284;1.1008,.2772,1.4383;-2.8678,.1206,.1639;-.2117,-.0769,2.4643;-.1661,-1.0566,2.5301;.4645,.9913,-3.1529;1.2501,.7314,-3.6411;.2007,-3.4165,-.0777;.1681,-2.529,-.4954;-1.4868,2.8533,-.5405;-.507,2.8365,-.6541;-1.8269,2.8644,-1.442;1.1887,2.6401,-1.0011;1.0295,2.1317,-1.8206;1.4662,1.9642,-.3588;-.0974,-2.8106,2.5535;.0156,-3.0497,1.6051;.7472,-3.0277,2.9599; 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 595.9437183624 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 3.321e-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 0.020 sec Total time needed 0.029 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:.1243,-.8777,-1.106;-.7013,-.5315,-.7034;.8201,-.4822,-.5399;.3207,.262,-2.5178;-.9205,.0839,1.8158;-.6254,-3.8362,-.3363;1.7605,.4495,.7201;2.581,.0348,1.003;-1.935,.3321,.2667;-1.8292,1.2704,-.0284;1.1008,.2772,1.4383;-2.8678,.1206,.1639;-.2117,-.0769,2.4643;-.1661,-1.0566,2.5301;.4645,.9913,-3.1529;1.2501,.7314,-3.6411;.2007,-3.4165,-.0777;.1681,-2.529,-.4954;-1.4868,2.8533,-.5405;-.507,2.8365,-.6541;-1.8269,2.8644,-1.442;1.1887,2.6401,-1.0011;1.0295,2.1317,-1.8206;1.4662,1.9642,-.3588;-.0974,-2.8106,2.5535;.0156,-3.0497,1.6051;.7472,-3.0277,2.9599; 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 1950 GEPOL Volume 1047.0470 GEPOL Surface-area 838.0274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59083241 595.94371836 -1282.53455077 -2133.89667769 851.36212692 -0.07465920 -1368.86381543 682.27298302 2.00632862 44.999857789588 44.999857789588 89.999715579177 -45.099444709230 -4.022353888693 -49.121798597923 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 -530.2661 -530.2311 -530.2208 -530.0970 -530.0776 -530.0559 -529.9770 -529.8759 -529.7828 -30.5824 -30.2887 -30.1786 -30.1452 -30.0618 -29.9007 -29.6325 -29.5517 -29.4442 -16.1965 -16.1080 -15.9514 -15.8394 -15.8179 -15.7936 -15.7472 -15.6236 -15.6130 -13.4925 -12.9818 -12.9284 -12.4339 -12.3406 -12.0535 -11.9858 -11.8045 -11.4336 -10.2023 -10.1671 -10.0691 -9.9924 -9.9634 -9.9249 -9.8980 -9.7952 -9.7293 2.8266 4.0214 4.4397 4.5584 5.0192 5.1984 6.3769 6.5588 6.7041 8.0855 8.4284 8.5176 9.0503 9.1653 9.3414 9.4785 9.7438 9.9852 21.8089 21.9543 22.9727 23.3330 23.5659 23.8111 24.1019 24.3160 24.8615 25.3484 25.4392 25.8033 26.0537 26.2574 26.5630 26.6434 26.8424 27.4763 27.6033 27.9748 28.2254 28.5350 28.8177 29.2448 30.2224 30.4001 30.4308 31.0386 31.4879 31.5950 31.9106 32.3132 32.6048 33.1788 33.4331 33.6573 33.9064 34.3617 34.8240 36.2134 36.5102 36.8283 38.3693 39.1226 40.0343 47.2870 47.3400 47.7017 48.0844 48.1501 48.2667 48.3306 48.3994 48.4967 48.5466 48.6164 48.6539 48.7019 48.7206 48.7965 48.8377 48.9049 48.9675 49.0125 49.0686 49.1983 49.3496 49.4130 49.4854 50.5027 50.7260 51.3271 51.6684 53.1756 53.2869 53.6221 53.8154 54.4713 54.7790 55.1244 55.4600 67.9426 68.1790 68.7181 69.0335 69.3178 69.5010 69.7857 70.1526 70.5728 73.7110 73.8991 74.4610 74.5579 74.9530 75.1914 75.2744 75.3875 75.8459 687.9295 688.7800 689.0366 692.1684 694.6518 694.7810 695.3920 695.8752 696.6740 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 -0.922054 0.464159 0.460170 0.457825 0.452318 0.459581 -0.903624 0.467108 -0.900785 0.469710 0.464381 0.468639 -0.947914 0.451898 -0.912102 0.458237 -0.914088 0.463742 -0.912974 0.458043 0.458772 -0.938375 0.446285 0.453998 -0.918093 0.458045 0.457099 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 8.9221 0.5358 0.5398 0.5422 0.5477 0.5404 8.9036 0.5329 8.9008 0.5303 0.5356 0.5314 8.9479 0.5481 8.9121 0.5418 8.9141 0.5363 8.9130 0.5420 0.5412 8.9384 0.5537 0.5460 8.9181 0.5420 0.5429 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 -0.9221 0.4642 0.4602 0.4578 0.4523 0.4596 -0.9036 0.4671 -0.9008 0.4697 0.4644 0.4686 -0.9479 0.4519 -0.9121 0.4582 -0.9141 0.4637 -0.9130 0.4580 0.4588 -0.9384 0.4463 0.4540 -0.9181 0.4580 0.4571 1.6714 0.8072 0.8109 0.8133 0.8150 0.7730 1.6737 0.7671 1.6828 0.8049 0.8121 0.7657 1.5953 0.8243 1.6246 0.7747 1.6290 0.8092 1.6315 0.8192 0.7740 1.6052 0.8272 0.8144 1.6197 0.8180 0.7748 1.6714 0.8072 0.8109 0.8133 0.8150 0.7730 1.6737 0.7671 1.6828 0.8049 0.8121 0.7657 1.5953 0.8243 1.6246 0.7747 1.6290 0.8092 1.6315 0.8192 0.7740 1.6052 0.8272 0.8144 1.6197 0.8180 0.7748 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6665 0.6705 0.1312 0.1447 0.1381 0.1357 0.6797 0.1148 0.7004 0.7743 0.7646 0.6285 0.1079 0.6296 0.7633 0.1725 0.1805 0.6681 0.1564 0.7764 0.1395 0.6632 0.1608 0.6522 0.7738 0.1686 0.6865 0.7050 0.6566 0.7766 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010336645 -686.521805911874 0.03290 -0.08788 -0.05499 -1.75223 -0.11883 -1.87105 -1.06058 -0.10714 -1.16772 2.20623 5.60779 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:.124,-.8785,-1.1073;-.702,-.5313,-.7063;.8193,-.4824,-.541;.3204,.2599,-2.5202;-.9208,.0826,1.8148;-.6276,-3.8358,-.335;1.7596,.4495,.7185;2.5803,.0351,1.0014;-1.9351,.3322,.2652;-1.8288,1.2725,-.0237;1.1002,.2775,1.437;-2.8684,.1227,.1631;-.212,-.0769,2.4635;-.1649,-1.0565,2.5299;.4713,.9893,-3.1536;1.26,.7279,-3.6375;.1992,-3.4166,-.0774;.1669,-2.5293,-.4956;-1.4884,2.8558,-.5368;-.509,2.8366,-.6529;-1.8303,2.8662,-1.4373;1.1863,2.64,-1.002;1.0278,2.1316,-1.8218;1.4634,1.964,-.3597;-.0951,-2.8103,2.5541;.0161,-3.05,1.6057;.7502,-3.0269,2.9591; 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 595.9062010626 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 3.322e-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 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.124,-.8785,-1.1073;-.702,-.5313,-.7063;.8193,-.4824,-.541;.3204,.2599,-2.5202;-.9208,.0826,1.8148;-.6276,-3.8358,-.335;1.7596,.4495,.7185;2.5803,.0351,1.0014;-1.9351,.3322,.2652;-1.8288,1.2725,-.0237;1.1002,.2775,1.437;-2.8684,.1227,.1631;-.212,-.0769,2.4635;-.1649,-1.0565,2.5299;.4713,.9893,-3.1536;1.26,.7279,-3.6375;.1992,-3.4166,-.0774;.1669,-2.5293,-.4956;-1.4884,2.8558,-.5368;-.509,2.8366,-.6529;-1.8303,2.8662,-1.4373;1.1863,2.64,-1.002;1.0278,2.1316,-1.8218;1.4634,1.964,-.3597;-.0951,-2.8103,2.5541;.0161,-3.05,1.6057;.7502,-3.0269,2.9591; 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 1951 GEPOL Volume 1047.0788 GEPOL Surface-area 838.1113 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59086433 595.90620106 -1282.49706539 -2133.82263776 851.32557237 -0.07466239 -1368.86456494 682.27370061 2.00632761 44.999860698053 44.999860698053 89.999721396107 -45.099384450404 -4.022351661149 -49.121736111554 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 -530.2678 -530.2295 -530.2219 -530.1085 -530.0768 -530.0546 -529.9799 -529.8738 -529.7829 -30.5822 -30.2915 -30.1774 -30.1432 -30.0624 -29.8990 -29.6332 -29.5508 -29.4442 -16.1966 -16.1077 -15.9492 -15.8381 -15.8189 -15.7958 -15.7484 -15.6232 -15.6128 -13.4928 -12.9824 -12.9304 -12.4304 -12.3444 -12.0517 -11.9859 -11.8045 -11.4346 -10.2037 -10.1677 -10.0707 -9.9929 -9.9628 -9.9225 -9.8965 -9.7963 -9.7296 2.8264 4.0221 4.4383 4.5584 5.0195 5.1962 6.3765 6.5616 6.7029 8.0842 8.4290 8.5169 9.0501 9.1668 9.3414 9.4781 9.7429 9.9844 21.8067 21.9556 22.9715 23.3359 23.5674 23.8123 24.0984 24.3164 24.8645 25.3481 25.4384 25.8039 26.0539 26.2511 26.5615 26.6442 26.8372 27.4762 27.6092 27.9743 28.2133 28.5348 28.8169 29.2480 30.2214 30.3963 30.4310 31.0431 31.4862 31.5943 31.9135 32.3063 32.6090 33.1744 33.4333 33.6559 33.9037 34.3589 34.8269 36.2118 36.5130 36.8242 38.3727 39.1265 40.0319 47.2888 47.3391 47.7051 48.0844 48.1501 48.2655 48.3327 48.3979 48.4960 48.5450 48.6153 48.6537 48.7016 48.7210 48.7977 48.8361 48.9052 48.9662 49.0118 49.0683 49.1977 49.3466 49.4127 49.4846 50.5021 50.7238 51.3334 51.6695 53.1754 53.2847 53.6210 53.8178 54.4724 54.7784 55.1197 55.4618 67.9305 68.1754 68.7013 69.0327 69.3210 69.5006 69.7846 70.1569 70.5682 73.7319 73.8941 74.4655 74.5600 74.9513 75.1933 75.2742 75.3815 75.8316 687.9302 688.7768 689.0363 692.1649 694.6521 694.7793 695.3923 695.8727 696.6726 -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 -0.922024 0.464159 0.460147 0.457773 0.452297 0.459573 -0.903597 0.467120 -0.900773 0.469669 0.464379 0.468651 -0.947913 0.451906 -0.911971 0.458371 -0.914079 0.463732 -0.913140 0.458141 0.458773 -0.938514 0.446303 0.453971 -0.918117 0.458047 0.457114 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 8.9220 0.5358 0.5399 0.5422 0.5477 0.5404 8.9036 0.5329 8.9008 0.5303 0.5356 0.5313 8.9479 0.5481 8.9120 0.5416 8.9141 0.5363 8.9131 0.5419 0.5412 8.9385 0.5537 0.5460 8.9181 0.5420 0.5429 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 -0.9220 0.4642 0.4601 0.4578 0.4523 0.4596 -0.9036 0.4671 -0.9008 0.4697 0.4644 0.4687 -0.9479 0.4519 -0.9120 0.4584 -0.9141 0.4637 -0.9131 0.4581 0.4588 -0.9385 0.4463 0.4540 -0.9181 0.4580 0.4571 1.6715 0.8072 0.8109 0.8133 0.8151 0.7730 1.6738 0.7670 1.6828 0.8049 0.8121 0.7657 1.5953 0.8243 1.6249 0.7746 1.6290 0.8092 1.6313 0.8191 0.7740 1.6051 0.8272 0.8144 1.6197 0.8180 0.7747 1.6715 0.8072 0.8109 0.8133 0.8151 0.7730 1.6738 0.7670 1.6828 0.8049 0.8121 0.7657 1.5953 0.8243 1.6249 0.7746 1.6290 0.8092 1.6313 0.8191 0.7740 1.6051 0.8272 0.8144 1.6197 0.8180 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6666 0.6705 0.1311 0.1447 0.1380 0.1357 0.6798 0.1148 0.7004 0.7743 0.7646 0.6286 0.1079 0.6297 0.7633 0.1725 0.1805 0.6681 0.1564 0.7762 0.1398 0.6632 0.1608 0.6520 0.7738 0.1686 0.6863 0.7050 0.6566 0.7766 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010335076 -686.521831874688 0.02776 -0.08756 -0.05980 -1.75184 -0.11961 -1.87145 -1.05563 -0.10777 -1.16340 2.20441 5.60315 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:.1227,-.8792,-1.1078;-.7032,-.5305,-.708;.8178,-.483,-.5413;.3277,.2571,-2.5182;-.9204,.0826,1.8141;-.6303,-3.8347,-.3328;1.7587,.4496,.7165;2.5796,.0353,.9988;-1.9351,.3331,.2659;-1.8287,1.2717,-.0265;1.0996,.2775,1.4352;-2.8684,.1235,.1637;-.2112,-.0774,2.4623;-.1648,-1.057,2.5288;.4775,.9871,-3.1512;1.2675,.7276,-3.6359;.1974,-3.4166,-.0771;.1653,-2.5293,-.4957;-1.4894,2.856,-.5325;-.5111,2.8369,-.6551;-1.8354,2.8724,-1.4305;1.1832,2.639,-1.0032;1.0262,2.1295,-1.8229;1.4608,1.9635,-.3606;-.0932,-2.8104,2.5541;.0174,-3.05,1.6057;.7526,-3.0254,2.9583; 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 596.0385313822 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 3.309e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1227,-.8792,-1.1078;-.7032,-.5305,-.708;.8178,-.483,-.5413;.3277,.2571,-2.5182;-.9204,.0826,1.8141;-.6303,-3.8347,-.3328;1.7587,.4496,.7165;2.5796,.0353,.9988;-1.9351,.3331,.2659;-1.8287,1.2717,-.0265;1.0996,.2775,1.4352;-2.8684,.1235,.1637;-.2112,-.0774,2.4623;-.1648,-1.057,2.5288;.4775,.9871,-3.1512;1.2675,.7276,-3.6359;.1974,-3.4166,-.0771;.1653,-2.5293,-.4957;-1.4894,2.856,-.5325;-.5111,2.8369,-.6551;-1.8354,2.8724,-1.4305;1.1832,2.639,-1.0032;1.0262,2.1295,-1.8229;1.4608,1.9635,-.3606;-.0932,-2.8104,2.5541;.0174,-3.05,1.6057;.7526,-3.0254,2.9583; 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 1949 GEPOL Volume 1046.8185 GEPOL Surface-area 837.7374 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59092312 596.03853138 -1282.62945450 -2134.09116512 851.46171063 -0.07472730 -1368.86830796 682.27738484 2.00632226 44.999862518662 44.999862518662 89.999725037325 -45.099950911917 -4.022498058301 -49.122448970218 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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48.4949 48.5451 48.6161 48.6522 48.7003 48.7191 48.7978 48.8374 48.9056 48.9664 49.0151 49.0687 49.1985 49.3435 49.4137 49.4855 50.5033 50.7322 51.3405 51.6670 53.1740 53.2890 53.6183 53.8198 54.4668 54.7774 55.1126 55.4564 67.9548 68.2155 68.7068 69.0448 69.3414 69.5204 69.7869 70.1736 70.5821 73.7425 73.9042 74.4747 74.5742 74.9622 75.2109 75.2902 75.4059 75.8705 687.9365 688.7886 689.0465 692.1868 694.6821 694.7888 695.4065 695.8952 696.6836 -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 -0.921947 0.464179 0.460200 0.457932 0.452289 0.459562 -0.903582 0.467126 -0.900838 0.469688 0.464405 0.468627 -0.947960 0.451932 -0.911931 0.458454 -0.914090 0.463766 -0.913133 0.458172 0.458689 -0.938794 0.446370 0.453867 -0.918140 0.458064 0.457094 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 8.9219 0.5358 0.5398 0.5421 0.5477 0.5404 8.9036 0.5329 8.9008 0.5303 0.5356 0.5314 8.9480 0.5481 8.9119 0.5415 8.9141 0.5362 8.9131 0.5418 0.5413 8.9388 0.5536 0.5461 8.9181 0.5419 0.5429 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 -0.9219 0.4642 0.4602 0.4579 0.4523 0.4596 -0.9036 0.4671 -0.9008 0.4697 0.4644 0.4686 -0.9480 0.4519 -0.9119 0.4585 -0.9141 0.4638 -0.9131 0.4582 0.4587 -0.9388 0.4464 0.4539 -0.9181 0.4581 0.4571 1.6716 0.8071 0.8109 0.8131 0.8151 0.7730 1.6739 0.7670 1.6827 0.8049 0.8121 0.7657 1.5952 0.8243 1.6252 0.7746 1.6290 0.8092 1.6313 0.8191 0.7740 1.6048 0.8272 0.8145 1.6197 0.8180 0.7748 1.6716 0.8071 0.8109 0.8131 0.8151 0.7730 1.6739 0.7670 1.6827 0.8049 0.8121 0.7657 1.5952 0.8243 1.6252 0.7746 1.6290 0.8092 1.6313 0.8191 0.7740 1.6048 0.8272 0.8145 1.6197 0.8180 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6667 0.6703 0.1313 0.1447 0.1379 0.1358 0.6794 0.1149 0.7003 0.7743 0.7646 0.6285 0.1079 0.6296 0.7633 0.1726 0.1805 0.6680 0.1564 0.7762 0.1405 0.6632 0.1609 0.6519 0.7739 0.1688 0.6857 0.7050 0.6565 0.7766 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010337847 -686.521823197868 0.02569 -0.08759 -0.06191 -1.74354 -0.12049 -1.86404 -1.06283 -0.10924 -1.17207 2.20277 5.59900 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:.1217,-.8794,-1.1092;-.7041,-.5316,-.7088;.8168,-.484,-.5421;.3333,.2559,-2.518;-.9208,.0808,1.8124;-.6332,-3.8343,-.3318;1.7576,.4499,.7142;2.5785,.0349,.9958;-1.9356,.3333,.2643;-1.8301,1.274,-.022;1.0988,.2778,1.4333;-2.8693,.1245,.163;-.2115,-.0772,2.4609;-.1626,-1.0566,2.5281;.4857,.9836,-3.1532;1.2796,.7236,-3.6312;.1948,-3.4163,-.0765;.1628,-2.5292,-.4956;-1.4917,2.8586,-.5277;-.5137,2.8375,-.6517;-1.8387,2.8769,-1.4249;1.1782,2.6384,-1.0054;1.023,2.1276,-1.8248;1.459,1.964,-.3629;-.0901,-2.8095,2.5548;.0178,-3.0496,1.6062;.7565,-3.0251,2.957; 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 596.0377394749 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 3.310e-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 0.015 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:.1217,-.8794,-1.1092;-.7041,-.5316,-.7088;.8168,-.484,-.5421;.3333,.2559,-2.518;-.9208,.0808,1.8124;-.6332,-3.8343,-.3318;1.7576,.4499,.7142;2.5785,.0349,.9958;-1.9356,.3333,.2643;-1.8301,1.274,-.022;1.0988,.2778,1.4333;-2.8693,.1245,.163;-.2115,-.0772,2.4609;-.1626,-1.0566,2.5281;.4857,.9836,-3.1532;1.2796,.7236,-3.6312;.1948,-3.4163,-.0765;.1628,-2.5292,-.4956;-1.4917,2.8586,-.5277;-.5137,2.8375,-.6517;-1.8387,2.8769,-1.4249;1.1782,2.6384,-1.0054;1.023,2.1276,-1.8248;1.459,1.964,-.3629;-.0901,-2.8095,2.5548;.0178,-3.0496,1.6062;.7565,-3.0251,2.957; 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 1950 GEPOL Volume 1046.7628 GEPOL Surface-area 837.7281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59096194 596.03773947 -1282.62870141 -2134.08696483 851.45826342 -0.07474100 -1368.86943657 682.27847463 2.00632071 44.999865733460 44.999865733460 89.999731466920 -45.100088001471 -4.022544609335 -49.122632610807 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 -530.2630 -530.2320 -530.2210 -530.0965 -530.0793 -530.0647 -529.9752 -529.8694 -529.7806 -30.5851 -30.2951 -30.1788 -30.1444 -30.0635 -29.8994 -29.6347 -29.5466 -29.4429 -16.1968 -16.1075 -15.9505 -15.8429 -15.8178 -15.7981 -15.7484 -15.6168 -15.6141 -13.4948 -12.9857 -12.9356 -12.4307 -12.3455 -12.0523 -11.9864 -11.8028 -11.4343 -10.2027 -10.1671 -10.0710 -9.9919 -9.9622 -9.9242 -9.8971 -9.7921 -9.7287 2.8312 4.0292 4.4370 4.5615 5.0235 5.1938 6.3769 6.5744 6.7066 8.0922 8.4360 8.5321 9.0661 9.1760 9.3449 9.4869 9.7578 9.9939 21.8022 21.9466 22.9645 23.3425 23.5621 23.8143 24.0893 24.3162 24.8699 25.3491 25.4375 25.8031 26.0579 26.2410 26.5589 26.6422 26.8482 27.4808 27.6196 27.9772 28.1968 28.5407 28.8195 29.2591 30.2288 30.4079 30.4504 31.0752 31.4984 31.6018 31.9272 32.3094 32.6085 33.1698 33.4365 33.6646 33.9184 34.3554 34.8367 36.2170 36.5187 36.8230 38.3791 39.1242 40.0383 47.2895 47.3462 47.7167 48.0825 48.1491 48.2636 48.3327 48.3970 48.4933 48.5446 48.6150 48.6498 48.7004 48.7186 48.7953 48.8381 48.9065 48.9679 49.0146 49.0688 49.1989 49.3426 49.4107 49.4837 50.5076 50.7358 51.3438 51.6692 53.1750 53.2885 53.6175 53.8176 54.4645 54.7757 55.1116 55.4523 67.9545 68.2263 68.7108 69.0480 69.3442 69.5240 69.7914 70.1782 70.5825 73.7470 73.9274 74.4797 74.5793 74.9675 75.2117 75.2981 75.4104 75.8679 687.9385 688.7908 689.0504 692.1970 694.6841 694.7929 695.4089 695.9004 696.6873 -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 -0.921941 0.464189 0.460238 0.458058 0.452290 0.459573 -0.903578 0.467128 -0.900833 0.469681 0.464416 0.468590 -0.947996 0.451940 -0.911994 0.458517 -0.914087 0.463799 -0.913223 0.458218 0.458671 -0.938978 0.446461 0.453834 -0.918140 0.458072 0.457094 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 8.9219 0.5358 0.5398 0.5419 0.5477 0.5404 8.9036 0.5329 8.9008 0.5303 0.5356 0.5314 8.9480 0.5481 8.9120 0.5415 8.9141 0.5362 8.9132 0.5418 0.5413 8.9390 0.5535 0.5462 8.9181 0.5419 0.5429 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 -0.9219 0.4642 0.4602 0.4581 0.4523 0.4596 -0.9036 0.4671 -0.9008 0.4697 0.4644 0.4686 -0.9480 0.4519 -0.9120 0.4585 -0.9141 0.4638 -0.9132 0.4582 0.4587 -0.9390 0.4465 0.4538 -0.9181 0.4581 0.4571 1.6717 0.8071 0.8108 0.8130 0.8151 0.7730 1.6739 0.7670 1.6827 0.8049 0.8121 0.7658 1.5952 0.8243 1.6253 0.7745 1.6290 0.8091 1.6312 0.8191 0.7740 1.6046 0.8272 0.8145 1.6197 0.8180 0.7748 1.6717 0.8071 0.8108 0.8130 0.8151 0.7730 1.6739 0.7670 1.6826 0.8049 0.8121 0.7658 1.5952 0.8243 1.6253 0.7745 1.6290 0.8091 1.6312 0.8191 0.7740 1.6046 0.8272 0.8145 1.6197 0.8180 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6668 0.6701 0.1315 0.1447 0.1379 0.1359 0.6791 0.1149 0.7003 0.7743 0.7646 0.6284 0.1079 0.6296 0.7634 0.1726 0.1806 0.6679 0.1565 0.7761 0.1409 0.6631 0.1609 0.6517 0.7740 0.1690 0.6852 0.7051 0.6564 0.7766 0 1 0 2 0 3 0 17 1 8 2 6 3 14 4 8 4 12 5 16 6 7 6 10 6 23 8 9 8 11 9 18 10 12 12 13 13 24 14 15 14 22 16 17 16 25 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010337160 -686.521839886052 0.02954 -0.08709 -0.05755 -1.74428 -0.12170 -1.86598 -1.05093 -0.10929 -1.16023 2.19803 5.58694 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:.1217,-.8794,-1.1092;-.7041,-.5316,-.7088;.8168,-.484,-.5421;.3333,.2559,-2.518;-.9208,.0808,1.8124;-.6332,-3.8343,-.3318;1.7576,.4499,.7142;2.5785,.0349,.9958;-1.9356,.3333,.2643;-1.8301,1.274,-.022;1.0988,.2778,1.4333;-2.8693,.1245,.163;-.2115,-.0772,2.4609;-.1626,-1.0566,2.5281;.4857,.9836,-3.1532;1.2796,.7236,-3.6312;.1948,-3.4163,-.0765;.1628,-2.5292,-.4956;-1.4917,2.8586,-.5277;-.5137,2.8375,-.6517;-1.8387,2.8769,-1.4249;1.1782,2.6384,-1.0054;1.023,2.1276,-1.8248;1.459,1.964,-.3629;-.0901,-2.8095,2.5548;.0178,-3.0496,1.6062;.7565,-3.0251,2.957; 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 596.0377394749 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 3.310e-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 0.145 sec Total time needed 0.155 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:.1217,-.8794,-1.1092;-.7041,-.5316,-.7088;.8168,-.484,-.5421;.3333,.2559,-2.518;-.9208,.0808,1.8124;-.6332,-3.8343,-.3318;1.7576,.4499,.7142;2.5785,.0349,.9958;-1.9356,.3333,.2643;-1.8301,1.274,-.022;1.0988,.2778,1.4333;-2.8693,.1245,.163;-.2115,-.0772,2.4609;-.1626,-1.0566,2.5281;.4857,.9836,-3.1532;1.2796,.7236,-3.6312;.1948,-3.4163,-.0765;.1628,-2.5292,-.4956;-1.4917,2.8586,-.5277;-.5137,2.8375,-.6517;-1.8387,2.8769,-1.4249;1.1782,2.6384,-1.0054;1.023,2.1276,-1.8248;1.459,1.964,-.3629;-.0901,-2.8095,2.5548;.0178,-3.0496,1.6062;.7565,-3.0251,2.957; 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 1950 GEPOL Volume 1046.7628 GEPOL Surface-area 837.7281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59095581 596.03773947 -1282.62869529 -2134.08657883 851.45788354 -0.07474887 -1368.86888536 682.27792955 2.00632151 44.999865710524 44.999865710524 89.999731421049 -45.100121227808 -4.022548142118 -49.122669369926 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 -530.2656 -530.2331 -530.2213 -530.0935 -530.0767 -530.0592 -529.9766 -529.8661 -529.7826 -30.5852 -30.2947 -30.1784 -30.1442 -30.0632 -29.8989 -29.6345 -29.5455 -29.4433 -16.1972 -16.1076 -15.9498 -15.8427 -15.8173 -15.7983 -15.7479 -15.6158 -15.6145 -13.4951 -12.9854 -12.9353 -12.4297 -12.3450 -12.0521 -11.9862 -11.8024 -11.4342 -10.2032 -10.1671 -10.0706 -9.9914 -9.9614 -9.9235 -9.8969 -9.7908 -9.7291 2.8313 4.0294 4.4371 4.5617 5.0235 5.1939 6.3768 6.5747 6.7065 8.0923 8.4361 8.5326 9.0663 9.1762 9.3449 9.4872 9.7578 9.9939 21.8021 21.9468 22.9646 23.3426 23.5625 23.8145 24.0895 24.3163 24.8702 25.3490 25.4379 25.8034 26.0583 26.2417 26.5589 26.6427 26.8487 27.4809 27.6199 27.9772 28.1971 28.5409 28.8196 29.2593 30.2288 30.4078 30.4507 31.0758 31.4985 31.6021 31.9270 32.3100 32.6086 33.1705 33.4369 33.6645 33.9184 34.3553 34.8367 36.2171 36.5189 36.8233 38.3791 39.1245 40.0383 47.2894 47.3469 47.7170 48.0823 48.1496 48.2640 48.3331 48.3970 48.4936 48.5444 48.6153 48.6497 48.7004 48.7187 48.7961 48.8387 48.9068 48.9680 49.0151 49.0686 49.1988 49.3436 49.4112 49.4842 50.5081 50.7360 51.3440 51.6693 53.1747 53.2888 53.6178 53.8177 54.4652 54.7755 55.1118 55.4523 67.9551 68.2271 68.7113 69.0481 69.3445 69.5241 69.7911 70.1785 70.5823 73.7477 73.9281 74.4800 74.5797 74.9671 75.2119 75.2981 75.4105 75.8678 687.9391 688.7915 689.0512 692.1993 694.6845 694.7933 695.4093 695.9015 696.6866 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 -0.921955 0.464207 0.460252 0.458141 0.452274 0.459571 -0.903576 0.467133 -0.900855 0.469686 0.464416 0.468577 -0.948025 0.451977 -0.911982 0.458456 -0.914081 0.463792 -0.913230 0.458230 0.458684 -0.939057 0.446514 0.453815 -0.918175 0.458124 0.457089 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 8.9220 0.5358 0.5397 0.5419 0.5477 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