Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0315,-1.1832,2.613;.095,-1.4499,3.529;-.7566,-1.7484,2.2562;.6755,1.5613,1.0623;-.6576,-2.1322,-1.5046;-2.1559,-2.1131,.6614;-1.9372,.5769,-.5162;-1.7386,1.2987,-1.1204;1.5136,1.4998,.4966;1.704,.4764,.4493;-1.5942,.8785,.3445;1.2771,1.8347,-.46;-.1924,-1.297,-1.3909;-.8643,-.6544,-1.0549;-.6549,1.3093,1.8787;-.481,.43,2.2967;-2.0027,-2.6234,1.4647;-2.8017,-2.4858,1.9852;1.7676,-1.0058,.475;1.289,-1.1974,1.306;1.1135,-1.234,-.224;.9443,.1762,-3.3993;.2831,.3158,-4.0843;.5275,-.4553,-2.7771;.9081,2.3099,-1.8002;.9383,1.5423,-2.4302;1.5825,2.9255,-2.1092;-.8648,1.9239,2.5897; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.4772115090 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.478e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0315,-1.1832,2.613;.095,-1.4499,3.529;-.7566,-1.7484,2.2562;.6755,1.5613,1.0623;-.6576,-2.1322,-1.5046;-2.1559,-2.1131,.6614;-1.9372,.5769,-.5162;-1.7386,1.2987,-1.1204;1.5136,1.4998,.4966;1.704,.4764,.4493;-1.5942,.8785,.3445;1.2771,1.8347,-.46;-.1924,-1.297,-1.3909;-.8643,-.6544,-1.0549;-.6549,1.3093,1.8787;-.481,.43,2.2967;-2.0027,-2.6234,1.4647;-2.8017,-2.4858,1.9852;1.7676,-1.0058,.475;1.289,-1.1974,1.306;1.1135,-1.234,-.224;.9443,.1762,-3.3993;.2831,.3158,-4.0843;.5275,-.4553,-2.7771;.9081,2.3099,-1.8002;.9383,1.5423,-2.4302;1.5825,2.9255,-2.1092;-.8648,1.9239,2.5897; 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 2003 GEPOL Volume 1052.8224 GEPOL Surface-area 845.9540 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -687.04417548 626.47721151 -1313.52138699 -2180.38695646 866.86556947 -0.14733029 -1369.65524647 682.61107099 2.00649433 44.999892764074 44.999892764074 89.999785528148 -45.133069466195 -4.027043445934 -49.160112912130 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5013 -530.7840 -530.6561 -530.5911 -530.5611 -530.5318 -530.4111 -530.3718 -530.2827 -31.9899 -30.8522 -30.7034 -30.6438 -30.5700 -30.3579 -30.1475 -30.0144 -29.9452 -17.3242 -16.9819 -16.6619 -16.4757 -16.3334 -16.2857 -16.2007 -16.1296 -16.0049 -15.9906 -13.8473 -13.4390 -13.1580 -12.9370 -12.6678 -12.3002 -12.2435 -12.0701 -11.7328 -10.7782 -10.5251 -10.4925 -10.3619 -10.3548 -10.3217 -10.2553 -10.1733 2.3344 3.6762 3.8859 4.6124 4.7547 5.1315 5.3129 5.9663 6.6460 7.2545 7.7428 7.8349 8.3200 8.9214 9.1100 9.3230 9.4946 9.6858 10.3077 20.6415 21.2460 21.6061 21.8150 23.0155 23.2404 23.4369 24.0054 24.2881 24.4398 24.7503 25.2215 25.4003 25.8291 25.9325 26.3585 26.4666 26.8672 26.9104 27.2603 27.7538 27.9716 28.7020 28.8359 29.3504 29.9723 30.2978 31.0596 31.1387 31.3383 31.4870 31.8582 32.1061 32.3547 32.8792 33.2754 33.6309 33.9530 34.7145 34.7998 35.0860 36.7801 37.0737 37.9249 38.4971 39.0548 46.4365 46.6257 46.7483 47.5313 47.6665 47.8087 47.8420 47.9651 48.0049 48.1056 48.1667 48.2061 48.2434 48.2874 48.3190 48.3548 48.4938 48.5540 48.5834 48.6758 48.8117 48.9578 49.0673 49.3782 49.6374 50.0720 50.8952 51.4928 52.7557 52.9339 53.3193 53.4532 53.8202 54.2409 55.0727 64.9777 67.5959 68.1120 68.8501 69.2183 69.4238 69.6848 69.9305 71.9781 72.4595 73.2281 73.5406 73.9869 74.3125 74.7695 75.1935 75.2889 77.7803 78.5882 686.6481 688.1443 690.1186 690.8971 694.2906 694.6775 695.6007 696.1049 698.1439 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894480 0.475790 0.476744 0.504322 0.476518 0.470636 -0.901315 0.463314 -0.901931 0.499789 0.468232 0.509555 -0.895136 0.476942 -0.892625 0.485902 -0.868417 0.474591 -0.925828 0.467620 0.471053 -0.905772 0.464609 0.469705 -0.906911 0.476047 0.476220 0.484825 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5242 0.5233 0.4957 0.5235 0.5294 8.9013 0.5367 8.9019 0.5002 0.5318 0.4904 8.8951 0.5231 8.8926 0.5141 8.8684 0.5254 8.9258 0.5324 0.5289 8.9058 0.5354 0.5303 8.9069 0.5240 0.5238 0.5152 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4758 0.4767 0.5043 0.4765 0.4706 -0.9013 0.4633 -0.9019 0.4998 0.4682 0.5096 -0.8951 0.4769 -0.8926 0.4859 -0.8684 0.4746 -0.9258 0.4676 0.4711 -0.9058 0.4646 0.4697 -0.9069 0.4760 0.4762 0.4848 1.7001 0.7594 0.7951 0.7728 0.7586 0.7689 1.6505 0.7734 1.6844 0.7767 0.7993 0.7660 1.7024 0.7968 1.7148 0.7841 1.6869 0.7594 1.6491 0.8015 0.8009 1.6476 0.7689 0.7997 1.6624 0.8008 0.7584 0.7520 1.7001 0.7594 0.7951 0.7728 0.7586 0.7689 1.6505 0.7734 1.6844 0.7767 0.7993 0.7660 1.7024 0.7968 1.7148 0.7841 1.6869 0.7594 1.6491 0.8015 0.8009 1.6476 0.7689 0.7997 1.6624 0.8008 0.7584 0.7520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7573 0.6357 0.1544 0.1166 0.1568 0.5764 0.1939 0.7555 0.7538 0.7654 0.6869 0.1622 0.5237 0.5211 0.2549 0.1103 0.2430 0.6281 0.1396 0.1306 0.6249 0.7484 0.7607 0.6836 0.6602 0.7698 0.6685 0.1799 0.6192 0.7576 0 1 0 2 0 15 0 19 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 14 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011278262 -686.976098921948 -2.55950 0.21656 -2.34294 0.17996 0.43692 0.61688 0.90394 0.41696 1.32090 2.75947 7.01402 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0316,-1.1818,2.6142;.0947,-1.4479,3.5305;-.7546,-1.7495,2.2567;.6774,1.5614,1.0636;-.6583,-2.1349,-1.5053;-2.1449,-2.1248,.6576;-1.9378,.5769,-.5175;-1.7393,1.2977,-1.1241;1.5151,1.4996,.4973;1.7019,.4758,.4456;-1.5918,.8806,.3409;1.2783,1.8377,-.4585;-.1947,-1.2989,-1.39;-.8681,-.6568,-1.0559;-.6542,1.3102,1.8786;-.4827,.43,2.296;-2.0012,-2.6247,1.4689;-2.8045,-2.4792,1.9799;1.7661,-1.0061,.4745;1.2875,-1.1974,1.3057;1.1116,-1.2336,-.2244;.9417,.1768,-3.3962;.2785,.3184,-4.0791;.526,-.455,-2.7735;.9121,2.3121,-1.7986;.9348,1.5445,-2.4292;1.5886,2.9236,-2.1103;-.865,1.9246,2.5899; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.4533608119 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.475e-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 0.016 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0316,-1.1818,2.6142;.0947,-1.4479,3.5305;-.7546,-1.7495,2.2567;.6774,1.5614,1.0636;-.6583,-2.1349,-1.5053;-2.1449,-2.1248,.6576;-1.9378,.5769,-.5175;-1.7393,1.2977,-1.1241;1.5151,1.4996,.4973;1.7019,.4758,.4456;-1.5918,.8806,.3409;1.2783,1.8377,-.4585;-.1947,-1.2989,-1.39;-.8681,-.6568,-1.0559;-.6542,1.3102,1.8786;-.4827,.43,2.296;-2.0012,-2.6247,1.4689;-2.8045,-2.4792,1.9799;1.7661,-1.0061,.4745;1.2875,-1.1974,1.3057;1.1116,-1.2336,-.2244;.9417,.1768,-3.3962;.2785,.3184,-4.0791;.526,-.455,-2.7735;.9121,2.3121,-1.7986;.9348,1.5445,-2.4292;1.5886,2.9236,-2.1103;-.865,1.9246,2.5899; 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 2004 GEPOL Volume 1052.9223 GEPOL Surface-area 846.0492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04416856 626.45336081 -1313.49752938 -2180.33305043 866.83552105 -0.14746400 -1369.65306896 682.60890040 2.00649752 44.999892148066 44.999892148066 89.999784296133 -45.132927314750 -4.027048404638 -49.159975719388 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5013 -530.7792 -530.6565 -530.5902 -530.5591 -530.5299 -530.4101 -530.3723 -530.2824 -31.9885 -30.8506 -30.7026 -30.6438 -30.5688 -30.3575 -30.1461 -30.0126 -29.9436 -17.3217 -16.9792 -16.6587 -16.4748 -16.3360 -16.2869 -16.2037 -16.1288 -16.0017 -15.9908 -13.8478 -13.4390 -13.1587 -12.9369 -12.6665 -12.2989 -12.2423 -12.0666 -11.7328 -10.7756 -10.5242 -10.4933 -10.3608 -10.3529 -10.3218 -10.2552 -10.1740 2.3328 3.6754 3.8811 4.6149 4.7561 5.1318 5.3087 5.9640 6.6598 7.2548 7.7393 7.8363 8.3214 8.9229 9.1137 9.3299 9.4989 9.6893 10.3102 20.6395 21.2479 21.6183 21.8203 23.0125 23.2386 23.4316 24.0106 24.2842 24.4371 24.7484 25.2184 25.3992 25.8280 25.9284 26.3531 26.4643 26.8690 26.9076 27.2571 27.7604 27.9743 28.7005 28.8386 29.3360 29.9723 30.2892 31.0708 31.1380 31.3327 31.4959 31.8649 32.1062 32.3494 32.8791 33.2820 33.6219 33.9565 34.7176 34.7931 35.0871 36.7826 37.0807 37.9328 38.5017 39.0599 46.4436 46.6324 46.7472 47.5289 47.6712 47.8095 47.8431 47.9683 48.0067 48.1072 48.1679 48.2054 48.2446 48.2844 48.3153 48.3562 48.4956 48.5559 48.5866 48.6776 48.8067 48.9572 49.0718 49.3826 49.6392 50.0650 50.8952 51.4898 52.7574 52.9390 53.3259 53.4560 53.8242 54.2489 55.0707 64.9902 67.5836 68.1147 68.8546 69.2172 69.4227 69.6868 69.9302 71.9785 72.4817 73.2222 73.5433 73.9891 74.3109 74.7712 75.2011 75.2973 77.7840 78.6116 686.6545 688.1542 690.1203 690.9006 694.2899 694.6852 695.6107 696.1108 698.1521 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894556 0.475775 0.476861 0.504233 0.476649 0.470630 -0.901188 0.463398 -0.901989 0.499708 0.468098 0.509610 -0.895130 0.477049 -0.892678 0.485845 -0.868503 0.474685 -0.925855 0.467568 0.471133 -0.905773 0.464601 0.469718 -0.906953 0.476046 0.476250 0.484770 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8946 0.5242 0.5231 0.4958 0.5234 0.5294 8.9012 0.5366 8.9020 0.5003 0.5319 0.4904 8.8951 0.5230 8.8927 0.5142 8.8685 0.5253 8.9259 0.5324 0.5289 8.9058 0.5354 0.5303 8.9070 0.5240 0.5238 0.5152 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8946 0.4758 0.4769 0.5042 0.4766 0.4706 -0.9012 0.4634 -0.9020 0.4997 0.4681 0.5096 -0.8951 0.4770 -0.8927 0.4858 -0.8685 0.4747 -0.9259 0.4676 0.4711 -0.9058 0.4646 0.4697 -0.9070 0.4760 0.4762 0.4848 1.7001 0.7594 0.7950 0.7730 0.7585 0.7689 1.6506 0.7732 1.6844 0.7767 0.7994 0.7659 1.7025 0.7967 1.7145 0.7842 1.6868 0.7593 1.6490 0.8016 0.8008 1.6477 0.7689 0.7997 1.6623 0.8009 0.7584 0.7521 1.7001 0.7594 0.7950 0.7730 0.7585 0.7689 1.6506 0.7732 1.6844 0.7767 0.7994 0.7659 1.7025 0.7967 1.7145 0.7842 1.6868 0.7593 1.6490 0.8016 0.8008 1.6477 0.7689 0.7997 1.6623 0.8009 0.7584 0.7521 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7573 0.6355 0.1545 0.1167 0.1569 0.5765 0.1939 0.7553 0.7536 0.7654 0.6872 0.1623 0.5237 0.5210 0.2550 0.1101 0.2431 0.6279 0.1397 0.1307 0.6248 0.7485 0.7606 0.6837 0.6600 0.7698 0.6684 0.1801 0.6191 0.7576 0 1 0 2 0 15 0 19 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 10 14 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011277710 -686.976103602756 -2.56088 0.21588 -2.34499 0.17629 0.43525 0.61154 0.87892 0.41448 1.29340 2.74697 6.98225 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0316,-1.1818,2.6142;.0947,-1.4479,3.5305;-.7546,-1.7495,2.2567;.6774,1.5614,1.0636;-.6583,-2.1349,-1.5053;-2.1449,-2.1248,.6576;-1.9378,.5769,-.5175;-1.7393,1.2977,-1.1241;1.5151,1.4996,.4973;1.7019,.4758,.4456;-1.5918,.8806,.3409;1.2783,1.8377,-.4585;-.1947,-1.2989,-1.39;-.8681,-.6568,-1.0559;-.6542,1.3102,1.8786;-.4827,.43,2.296;-2.0012,-2.6247,1.4689;-2.8045,-2.4792,1.9799;1.7661,-1.0061,.4745;1.2875,-1.1974,1.3057;1.1116,-1.2336,-.2244;.9417,.1768,-3.3962;.2785,.3184,-4.0791;.526,-.455,-2.7735;.9121,2.3121,-1.7986;.9348,1.5445,-2.4292;1.5886,2.9236,-2.1103;-.865,1.9246,2.5899; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.4533608119 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.475e-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 0.013 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0316,-1.1818,2.6142;.0947,-1.4479,3.5305;-.7546,-1.7495,2.2567;.6774,1.5614,1.0636;-.6583,-2.1349,-1.5053;-2.1449,-2.1248,.6576;-1.9378,.5769,-.5175;-1.7393,1.2977,-1.1241;1.5151,1.4996,.4973;1.7019,.4758,.4456;-1.5918,.8806,.3409;1.2783,1.8377,-.4585;-.1947,-1.2989,-1.39;-.8681,-.6568,-1.0559;-.6542,1.3102,1.8786;-.4827,.43,2.296;-2.0012,-2.6247,1.4689;-2.8045,-2.4792,1.9799;1.7661,-1.0061,.4745;1.2875,-1.1974,1.3057;1.1116,-1.2336,-.2244;.9417,.1768,-3.3962;.2785,.3184,-4.0791;.526,-.455,-2.7735;.9121,2.3121,-1.7986;.9348,1.5445,-2.4292;1.5886,2.9236,-2.1103;-.865,1.9246,2.5899; 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 2004 GEPOL Volume 1052.9223 GEPOL Surface-area 846.0492 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04417888 626.45336081 -1313.49753969 -2180.33344073 866.83590103 -0.14746431 -1369.65370735 682.60952847 2.00649661 44.999892148186 44.999892148186 89.999784296372 -45.132945480490 -4.027049010986 -49.159994491476 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5024 -530.7818 -530.6533 -530.5885 -530.5599 -530.5316 -530.4106 -530.3747 -530.2839 -31.9888 -30.8508 -30.7029 -30.6435 -30.5689 -30.3577 -30.1466 -30.0129 -29.9441 -17.3219 -16.9795 -16.6593 -16.4750 -16.3362 -16.2868 -16.2032 -16.1291 -16.0021 -15.9912 -13.8480 -13.4393 -13.1588 -12.9369 -12.6662 -12.2992 -12.2424 -12.0668 -11.7332 -10.7760 -10.5242 -10.4927 -10.3608 -10.3532 -10.3221 -10.2562 -10.1743 2.3328 3.6753 3.8810 4.6147 4.7561 5.1316 5.3084 5.9639 6.6602 7.2547 7.7392 7.8361 8.3211 8.9227 9.1135 9.3298 9.4986 9.6891 10.3103 20.6395 21.2478 21.6184 21.8202 23.0124 23.2386 23.4314 24.0105 24.2841 24.4370 24.7481 25.2183 25.3989 25.8281 25.9283 26.3530 26.4646 26.8691 26.9073 27.2571 27.7603 27.9741 28.7003 28.8383 29.3358 29.9718 30.2890 31.0706 31.1378 31.3324 31.4956 31.8646 32.1062 32.3492 32.8790 33.2817 33.6220 33.9565 34.7175 34.7928 35.0868 36.7822 37.0805 37.9326 38.5013 39.0598 46.4433 46.6322 46.7470 47.5288 47.6718 47.8091 47.8433 47.9680 48.0064 48.1069 48.1677 48.2057 48.2442 48.2845 48.3155 48.3560 48.4954 48.5554 48.5861 48.6773 48.8065 48.9577 49.0716 49.3827 49.6390 50.0647 50.8953 51.4895 52.7572 52.9388 53.3256 53.4558 53.8238 54.2487 55.0704 64.9912 67.5830 68.1144 68.8543 69.2171 69.4224 69.6866 69.9298 71.9782 72.4824 73.2216 73.5430 73.9886 74.3106 74.7710 75.2009 75.2974 77.7837 78.6116 686.6547 688.1538 690.1204 690.8999 694.2888 694.6839 695.6102 696.1105 698.1515 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894582 0.475784 0.476860 0.504240 0.476663 0.470639 -0.901212 0.463405 -0.902008 0.499706 0.468112 0.509617 -0.895148 0.477067 -0.892716 0.485862 -0.868463 0.474651 -0.925857 0.467574 0.471139 -0.905801 0.464601 0.469740 -0.906933 0.476051 0.476234 0.484775 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H 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