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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5811,.717,1.3497;-.3211,.9699,.8949;1.3136,1.2827,.933;.3528,-2.0067,.2325;-.7361,-3.1333,-1.4504;-1.2888,-.8305,-1.7771;2.4147,2.1678,.279;2.8056,2.7259,.9593;-1.5862,1.3209,.2454;-1.566,.8936,-.6509;3.1361,1.5983,-.0107;-1.5807,2.2698,.0762;-.9363,-2.3791,-.8846;-1.7291,-2.6362,-.4001;1.0584,-1.705,.8466;.9278,-2.2142,1.6552;-1.411,.079,-2.097;-2.2514,.0697,-2.5466;.7822,-.2772,1.1494; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 297.6853409158 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 20 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 2.481e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.019 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5811,.717,1.3497;-.3211,.9699,.8949;1.3136,1.2827,.933;.3528,-2.0067,.2325;-.7361,-3.1333,-1.4504;-1.2888,-.8305,-1.7771;2.4147,2.1678,.279;2.8056,2.7259,.9593;-1.5862,1.3209,.2454;-1.566,.8936,-.6509;3.1361,1.5983,-.0107;-1.5807,2.2698,.0762;-.9363,-2.3791,-.8846;-1.7291,-2.6362,-.4001;1.0584,-1.705,.8466;.9278,-2.2142,1.6552;-1.411,.079,-2.097;-2.2514,.0697,-2.5466;.7822,-.2772,1.1494; 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 1374 GEPOL Volume 717.6523 GEPOL Surface-area 603.5325 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16806730 297.68534092 -755.85340821 -1213.38482473 457.53141652 -0.13088917 -913.41889453 455.25082723 2.00640798 29.999995713988 29.999995713988 59.999991427975 -30.109548683804 -2.682188819325 -32.791737503129 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4494 -531.0609 -530.9607 -530.6797 -530.5633 -530.3198 -31.9600 -31.0556 -30.8700 -30.6887 -30.3962 -30.1337 -17.2613 -17.2007 -16.5869 -16.5054 -16.4783 -16.3717 -16.1306 -13.7196 -13.3028 -12.9433 -12.5447 -12.3405 -11.9981 -10.8812 -10.7327 -10.5877 -10.4673 -10.2539 2.9654 3.6740 4.2983 4.6541 5.2185 6.0456 6.0783 6.8972 8.0331 8.4553 9.0098 10.0772 10.3116 21.0431 21.5152 22.0901 22.9971 23.3163 23.5579 23.9949 24.7639 25.3734 25.7400 25.7861 26.0992 26.4193 27.1245 27.2670 28.2920 28.4141 29.1151 30.3249 30.8199 31.3065 31.4240 31.7152 32.0631 32.8510 33.1042 33.5328 34.1044 34.8258 37.5414 38.3468 46.6626 46.7245 46.9695 47.1106 47.5236 47.8221 47.8625 47.8938 47.9015 47.9487 48.1069 48.1811 48.2802 48.5190 48.6751 49.1944 49.4641 49.9876 51.2184 52.5677 52.9620 53.3449 53.8902 64.7562 64.9723 68.1814 68.8052 69.0970 72.1562 72.2093 73.0965 73.6608 74.3014 75.4025 78.3326 79.1271 686.9331 687.8853 691.1188 694.0212 695.3965 698.1142 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.907992 0.508696 0.506640 0.482154 0.488330 0.469933 -0.858475 0.484856 -0.905942 0.476529 0.484547 0.475098 -0.844951 0.487209 -0.897912 0.477504 -0.901692 0.466691 0.508778 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9080 0.4913 0.4934 0.5178 0.5117 0.5301 8.8585 0.5151 8.9059 0.5235 0.5155 0.5249 8.8450 0.5128 8.8979 0.5225 8.9017 0.5333 0.4912 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 1.0000 -0.9080 0.5087 0.5066 0.4822 0.4883 0.4699 -0.8585 0.4849 -0.9059 0.4765 0.4845 0.4751 -0.8450 0.4872 -0.8979 0.4775 -0.9017 0.4667 0.5088 1.6737 0.7664 0.7708 0.7883 0.7459 0.7967 1.7185 0.7496 1.6618 0.7995 0.7501 0.7594 1.7652 0.7468 1.6748 0.7573 1.6519 0.7670 0.7670 1.6737 0.7664 0.7708 0.7883 0.7459 0.7967 1.7185 0.7496 1.6618 0.7995 0.7501 0.7594 1.7652 0.7468 1.6748 0.7573 1.6519 0.7670 0.7670 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5191 0.5654 0.5306 0.2467 0.2035 0.1356 0.6509 0.7454 0.1164 0.6806 0.7503 0.7506 0.6215 0.7592 0.1768 0.7459 0.7571 0.2357 0.7682 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005615870 -458.128905433403 -0.34355 0.34075 -0.00280 -1.42062 0.03973 -1.38089 -0.30505 0.38461 0.07956 1.38319 3.51578 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5805,.7198,1.3486;-.3202,.977,.8927;1.3158,1.2811,.9303;.3535,-2.0067,.2307;-.7326,-3.1336,-1.4528;-1.2702,-.8283,-1.7808;2.4175,2.1684,.2809;2.808,2.7234,.9652;-1.586,1.3225,.2431;-1.5582,.901,-.6559;3.1381,1.5971,-.008;-1.5793,2.2722,.0787;-.9363,-2.3819,-.8849;-1.7278,-2.6438,-.4007;1.0567,-1.7039,.8476;.9237,-2.2141,1.6544;-1.4181,.0815,-2.1011;-2.2756,.0572,-2.5353;.7763,-.2763,1.1513; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 297.4804320369 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 2.480e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.022 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5805,.7198,1.3486;-.3202,.977,.8927;1.3158,1.2811,.9303;.3535,-2.0067,.2307;-.7326,-3.1336,-1.4528;-1.2702,-.8283,-1.7808;2.4175,2.1684,.2809;2.808,2.7234,.9652;-1.586,1.3225,.2431;-1.5582,.901,-.6559;3.1381,1.5971,-.008;-1.5793,2.2722,.0787;-.9363,-2.3819,-.8849;-1.7278,-2.6438,-.4007;1.0567,-1.7039,.8476;.9237,-2.2141,1.6544;-1.4181,.0815,-2.1011;-2.2756,.0572,-2.5353;.7763,-.2763,1.1513; 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 1376 GEPOL Volume 718.1859 GEPOL Surface-area 604.0134 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16823481 297.48043204 -755.64866684 -1212.99091865 457.34225180 -0.13100307 -913.39842135 455.23018654 2.00645398 29.999997624402 29.999997624402 59.999995248804 -30.106455439187 -2.681910224629 -32.788365663816 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4470 -531.0604 -530.9681 -530.6806 -530.5692 -530.3712 -31.9560 -31.0504 -30.8669 -30.6731 -30.3899 -30.0962 -17.2572 -17.1954 -16.5824 -16.5014 -16.4722 -16.3545 -16.0970 -13.7169 -13.3043 -12.9389 -12.5482 -12.3355 -11.9903 -10.8827 -10.7285 -10.5883 -10.4708 -10.2470 2.9543 3.6681 4.2823 4.6500 5.1743 6.0450 6.0717 6.8927 7.9759 8.4458 8.9875 10.0685 10.3093 21.0478 21.5288 22.0860 22.9912 23.3072 23.5655 23.9646 24.7453 25.3699 25.7527 25.7731 26.0972 26.4017 27.0912 27.2631 28.2973 28.4046 29.0884 30.2832 30.8111 31.3134 31.4112 31.6957 32.0539 32.8446 33.0400 33.5549 34.0912 34.7957 37.5477 38.3323 46.6621 46.7302 46.9429 47.1192 47.5278 47.8197 47.8623 47.8958 47.9038 47.9486 48.1053 48.1907 48.2997 48.5412 48.6790 49.1946 49.4627 49.9880 51.2131 52.5638 52.9680 53.3222 53.8980 64.7322 64.9502 68.0663 68.6339 69.0950 72.1577 72.1789 73.0420 73.5061 74.2793 75.3813 78.3050 79.1157 686.9170 687.8563 691.0923 693.9786 695.3883 698.1184 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908040 0.508625 0.506556 0.482120 0.488292 0.470078 -0.858508 0.484945 -0.905887 0.476503 0.484604 0.475097 -0.844888 0.487221 -0.897881 0.477431 -0.902204 0.467234 0.508700 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9080 0.4914 0.4934 0.5179 0.5117 0.5299 8.8585 0.5151 8.9059 0.5235 0.5154 0.5249 8.8449 0.5128 8.8979 0.5226 8.9022 0.5328 0.4913 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 1.0000 -0.9080 0.5086 0.5066 0.4821 0.4883 0.4701 -0.8585 0.4849 -0.9059 0.4765 0.4846 0.4751 -0.8449 0.4872 -0.8979 0.4774 -0.9022 0.4672 0.5087 1.6735 0.7665 0.7708 0.7883 0.7459 0.7964 1.7185 0.7495 1.6620 0.7995 0.7500 0.7593 1.7653 0.7469 1.6750 0.7573 1.6514 0.7667 0.7671 1.6735 0.7665 0.7708 0.7883 0.7459 0.7964 1.7185 0.7495 1.6620 0.7995 0.7500 0.7593 1.7653 0.7469 1.6750 0.7573 1.6514 0.7667 0.7671 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5187 0.5653 0.5307 0.2471 0.2036 0.1355 0.6510 0.7454 0.1161 0.6803 0.7503 0.7505 0.6213 0.7592 0.1770 0.7459 0.7572 0.2356 0.7675 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005612561 -458.129054837446 -0.32669 0.34164 0.01495 -1.43569 0.03903 -1.39666 -0.29190 0.38571 0.09381 1.39989 3.55823 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5802,.7212,1.3469;-.3205,.9778,.89;1.3153,1.2875,.9347;.3513,-2.0072,.2313;-.7224,-3.1335,-1.46;-1.2705,-.827,-1.7746;2.4212,2.1687,.2841;2.8122,2.7195,.9721;-1.5827,1.33,.2381;-1.5611,.9026,-.6586;3.14,1.594,-.0032;-1.5703,2.2788,.0687;-.931,-2.3851,-.8896;-1.7217,-2.6531,-.4071;1.0536,-1.7045,.8495;.9158,-2.2124,1.6567;-1.426,.0799,-2.104;-2.2983,.0484,-2.516;.7803,-.2731,1.145; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 297.3310065103 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 2.482e-02 Time for diagonalization 0.004 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 0.022 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5802,.7212,1.3469;-.3205,.9778,.89;1.3153,1.2875,.9347;.3513,-2.0072,.2313;-.7224,-3.1335,-1.46;-1.2705,-.827,-1.7746;2.4212,2.1687,.2841;2.8122,2.7195,.9721;-1.5827,1.33,.2381;-1.5611,.9026,-.6586;3.14,1.594,-.0032;-1.5703,2.2788,.0687;-.931,-2.3851,-.8896;-1.7217,-2.6531,-.4071;1.0536,-1.7045,.8495;.9158,-2.2124,1.6567;-1.426,.0799,-2.104;-2.2983,.0484,-2.516;.7803,-.2731,1.145; 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 1376 GEPOL Volume 718.3495 GEPOL Surface-area 604.0421 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16828940 297.33100651 -755.49929591 -1212.68591738 457.18662147 -0.13130150 -913.38498644 455.21669704 2.00648393 29.999997927044 29.999997927044 59.999995854089 -30.104711740679 -2.681777000146 -32.786488740825 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4466 -531.0642 -530.9708 -530.6770 -530.5695 -530.3776 -31.9528 -31.0510 -30.8653 -30.6648 -30.3854 -30.0766 -17.2559 -17.1953 -16.5841 -16.4975 -16.4648 -16.3419 -16.0728 -13.7160 -13.3035 -12.9371 -12.5470 -12.3386 -11.9926 -10.8814 -10.7297 -10.5864 -10.4676 -10.2408 2.9494 3.6639 4.2726 4.6485 5.1591 6.0430 6.0679 6.8906 7.9559 8.4500 8.9801 10.0688 10.3057 21.0485 21.5276 22.0814 22.9934 23.3264 23.5512 23.9505 24.7428 25.3710 25.7461 25.7735 26.1032 26.3942 27.0781 27.2661 28.3026 28.3952 29.0958 30.2768 30.8249 31.3062 31.4134 31.6998 32.0534 32.8351 32.9848 33.5698 34.1064 34.8069 37.5332 38.3439 46.6709 46.7297 46.9383 47.1182 47.5288 47.8216 47.8619 47.8946 47.9004 47.9488 48.1103 48.1973 48.2982 48.5546 48.6727 49.2024 49.4571 49.9945 51.2048 52.5686 52.9585 53.3336 53.9060 64.7222 64.9348 68.0048 68.6021 69.0730 72.1468 72.1702 73.0393 73.4803 74.2940 75.3351 78.2969 79.1121 686.9103 687.8586 691.0990 693.9889 695.3886 698.1141 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908171 0.508745 0.506554 0.482149 0.488414 0.469942 -0.858444 0.484968 -0.905839 0.476289 0.484604 0.475169 -0.844825 0.487346 -0.898088 0.477306 -0.901848 0.467001 0.508730 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9082 0.4913 0.4934 0.5179 0.5116 0.5301 8.8584 0.5150 8.9058 0.5237 0.5154 0.5248 8.8448 0.5127 8.8981 0.5227 8.9018 0.5330 0.4913 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 1.0000 -0.9082 0.5087 0.5066 0.4821 0.4884 0.4699 -0.8584 0.4850 -0.9058 0.4763 0.4846 0.4752 -0.8448 0.4873 -0.8981 0.4773 -0.9018 0.4670 0.5087 1.6735 0.7663 0.7708 0.7882 0.7458 0.7966 1.7187 0.7495 1.6620 0.7998 0.7501 0.7593 1.7656 0.7467 1.6745 0.7574 1.6521 0.7669 0.7670 1.6735 0.7663 0.7708 0.7882 0.7458 0.7966 1.7187 0.7495 1.6620 0.7998 0.7501 0.7593 1.7656 0.7467 1.6745 0.7574 1.6521 0.7669 0.7670 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5185 0.5652 0.5310 0.2471 0.2038 0.1357 0.6508 0.7453 0.1164 0.6801 0.7502 0.7505 0.6211 0.7591 0.1774 0.7458 0.7573 0.2352 0.7677 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005610872 -458.129086198458 -0.32963 0.34325 0.01363 -1.44545 0.03994 -1.40551 -0.26832 0.38565 0.11733 1.41046 3.58511 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5797,.7247,1.3446;-.32,.9834,.8863;1.3174,1.2855,.9295;.3524,-2.0064,.2295;-.7115,-3.1324,-1.467;-1.2756,-.8294,-1.7712;2.4264,2.1694,.2884;2.8166,2.7149,.9813;-1.5802,1.3373,.2334;-1.5607,.9065,-.6618;3.1441,1.593,.0017;-1.5635,2.2855,.0607;-.9255,-2.3877,-.8937;-1.7151,-2.6625,-.4132;1.0514,-1.7025,.8511;.9097,-2.211,1.6573;-1.4365,.0757,-2.1037;-2.3179,.04,-2.4975;.7745,-.2715,1.1482; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 297.2363996745 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 2.480e-02 Time for diagonalization 0.005 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 0.016 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5797,.7247,1.3446;-.32,.9834,.8863;1.3174,1.2855,.9295;.3524,-2.0064,.2295;-.7115,-3.1324,-1.467;-1.2756,-.8294,-1.7712;2.4264,2.1694,.2884;2.8166,2.7149,.9813;-1.5802,1.3373,.2334;-1.5607,.9065,-.6618;3.1441,1.593,.0017;-1.5635,2.2855,.0607;-.9255,-2.3877,-.8937;-1.7151,-2.6625,-.4132;1.0514,-1.7025,.8511;.9097,-2.211,1.6573;-1.4365,.0757,-2.1037;-2.3179,.04,-2.4975;.7745,-.2715,1.1482; 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 1376 GEPOL Volume 718.2778 GEPOL Surface-area 603.9187 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16834254 297.23639967 -755.40474221 -1212.48984925 457.08510704 -0.13146615 -913.38090171 455.21255917 2.00649319 29.999997888230 29.999997888230 59.999995776459 -30.104223083487 -2.681770261370 -32.785993344857 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4436 -531.0678 -530.9710 -530.6768 -530.5714 -530.3679 -31.9505 -31.0527 -30.8653 -30.6633 -30.3834 -30.0714 -17.2550 -17.1931 -16.5850 -16.4963 -16.4598 -16.3352 -16.0649 -13.7148 -13.3046 -12.9364 -12.5477 -12.3420 -11.9935 -10.8822 -10.7305 -10.5848 -10.4681 -10.2359 2.9499 3.6632 4.2699 4.6477 5.1586 6.0414 6.0669 6.8893 7.9551 8.4525 8.9869 10.0701 10.3100 21.0586 21.5389 22.0653 22.9808 23.3262 23.5573 23.9393 24.7338 25.3699 25.7379 25.7860 26.1134 26.3921 27.0871 27.2706 28.3157 28.3923 29.1067 30.2776 30.8269 31.3022 31.4134 31.7006 32.0567 32.8306 32.9652 33.5858 34.1092 34.8015 37.5541 38.3505 46.6690 46.7343 46.9388 47.1238 47.5275 47.8162 47.8641 47.8919 47.8996 47.9487 48.1113 48.2009 48.2970 48.5609 48.6743 49.2034 49.4602 49.9973 51.1984 52.5570 52.9612 53.3322 53.9069 64.7165 64.9277 67.9947 68.6044 69.0807 72.1394 72.1615 73.0356 73.4837 74.3073 75.3372 78.3039 79.1105 686.9130 687.8604 691.1143 694.0035 695.4001 698.1189 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908279 0.508811 0.506520 0.482165 0.488511 0.469829 -0.858357 0.484962 -0.905866 0.476278 0.484614 0.475215 -0.844804 0.487447 -0.898176 0.477219 -0.901467 0.466719 0.508659 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9083 0.4912 0.4935 0.5178 0.5115 0.5302 8.8584 0.5150 8.9059 0.5237 0.5154 0.5248 8.8448 0.5126 8.8982 0.5228 8.9015 0.5333 0.4913 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 1.0000 -0.9083 0.5088 0.5065 0.4822 0.4885 0.4698 -0.8584 0.4850 -0.9059 0.4763 0.4846 0.4752 -0.8448 0.4874 -0.8982 0.4772 -0.9015 0.4667 0.5087 1.6732 0.7661 0.7708 0.7882 0.7457 0.7967 1.7188 0.7495 1.6619 0.7998 0.7500 0.7592 1.7658 0.7466 1.6745 0.7575 1.6527 0.7671 0.7672 1.6732 0.7661 0.7708 0.7882 0.7457 0.7967 1.7188 0.7495 1.6619 0.7998 0.7500 0.7592 1.7658 0.7466 1.6745 0.7575 1.6527 0.7671 0.7672 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5182 0.5650 0.5312 0.2472 0.2039 0.1358 0.6507 0.7451 0.1166 0.6800 0.7502 0.7505 0.6209 0.7590 0.1777 0.7457 0.7574 0.2352 0.7680 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005608658 -458.129121144269 -0.32929 0.34440 0.01511 -1.46307 0.03979 -1.42328 -0.25572 0.38463 0.12891 1.42918 3.63269 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5774,.7346,1.3378;-.3174,1.0011,.8724;1.3232,1.2894,.9281;.3546,-2.004,.2239;-.6735,-3.1277,-1.4921;-1.2959,-.8411,-1.7647;2.4438,2.1696,.3038;2.8335,2.7002,1.0087;-1.5713,1.3628,.2187;-1.5614,.9188,-.6704;3.1571,1.5869,.0188;-1.5392,2.3084,.0325;-.9076,-2.3963,-.9084;-1.6923,-2.6973,-.4347;1.0428,-1.6976,.8568;.8851,-2.2036,1.662;-1.4779,.0602,-2.0971;-2.3808,.0117,-2.4391;.7653,-.2634,1.1467; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.9241597487 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 2.470e-02 Time for diagonalization 0.005 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 0.018 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5774,.7346,1.3378;-.3174,1.0011,.8724;1.3232,1.2894,.9281;.3546,-2.004,.2239;-.6735,-3.1277,-1.4921;-1.2959,-.8411,-1.7647;2.4438,2.1696,.3038;2.8335,2.7002,1.0087;-1.5713,1.3628,.2187;-1.5614,.9188,-.6704;3.1571,1.5869,.0188;-1.5392,2.3084,.0325;-.9076,-2.3963,-.9084;-1.6923,-2.6973,-.4347;1.0428,-1.6976,.8568;.8851,-2.2036,1.662;-1.4779,.0602,-2.0971;-2.3808,.0117,-2.4391;.7653,-.2634,1.1467; 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 1381 GEPOL Volume 717.7832 GEPOL Surface-area 603.2763 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16848239 296.92415975 -755.09264214 -1211.85517721 456.76253507 -0.13179889 -913.37328737 455.20480497 2.00651065 29.999996391771 29.999996391771 59.999992783541 -30.103354043699 -2.681807180146 -32.785161223844 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4331 -531.0743 -530.9726 -530.6661 -530.5784 -530.3557 -31.9417 -31.0530 -30.8666 -30.6607 -30.3744 -30.0682 -17.2519 -17.1904 -16.5816 -16.4934 -16.4434 -16.3218 -16.0585 -13.7097 -13.3105 -12.9398 -12.5466 -12.3454 -11.9946 -10.8814 -10.7307 -10.5786 -10.4694 -10.2308 2.9531 3.6601 4.2640 4.6451 5.1627 6.0339 6.0646 6.8866 7.9564 8.4652 9.0094 10.0775 10.3292 21.0653 21.5646 22.0347 22.9631 23.3480 23.5500 23.9173 24.7106 25.3608 25.7037 25.8103 26.1383 26.3840 27.1069 27.2886 28.3425 28.3808 29.1278 30.2852 30.8247 31.2939 31.4185 31.7091 32.0676 32.8060 32.9247 33.6250 34.1337 34.7886 37.5809 38.3717 46.6780 46.7452 46.9436 47.1340 47.5241 47.8104 47.8690 47.8841 47.8985 47.9488 48.1163 48.2040 48.2881 48.5687 48.6773 49.1977 49.4689 50.0205 51.1898 52.5463 52.9531 53.3420 53.9081 64.6926 64.9152 67.9800 68.6026 69.0978 72.1037 72.1518 73.0548 73.5210 74.3557 75.3836 78.3058 79.1218 686.9196 687.8743 691.1520 694.0393 695.4333 698.1319 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908689 0.509041 0.506459 0.482183 0.488721 0.469786 -0.858186 0.484958 -0.906066 0.476581 0.484614 0.475353 -0.844593 0.487698 -0.898446 0.476864 -0.901083 0.466300 0.508505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9087 0.4910 0.4935 0.5178 0.5113 0.5302 8.8582 0.5150 8.9061 0.5234 0.5154 0.5246 8.8446 0.5123 8.8984 0.5231 8.9011 0.5337 0.4915 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 1.0000 -0.9087 0.5090 0.5065 0.4822 0.4887 0.4698 -0.8582 0.4850 -0.9061 0.4766 0.4846 0.4754 -0.8446 0.4877 -0.8984 0.4769 -0.9011 0.4663 0.5085 1.6724 0.7656 0.7707 0.7882 0.7455 0.7969 1.7191 0.7495 1.6618 0.7995 0.7500 0.7591 1.7667 0.7464 1.6741 0.7578 1.6534 0.7673 0.7676 1.6724 0.7656 0.7707 0.7882 0.7455 0.7969 1.7191 0.7495 1.6618 0.7995 0.7500 0.7591 1.7667 0.7464 1.6741 0.7578 1.6534 0.7673 0.7676 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5170 0.5647 0.5319 0.2480 0.2041 0.1361 0.6504 0.7449 0.1174 0.6796 0.7503 0.7505 0.6200 0.7589 0.1782 0.7454 0.7578 0.2347 0.7684 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005599158 -458.129210475807 -0.30837 0.34755 0.03917 -1.50585 0.04061 -1.46523 -0.23353 0.37967 0.14614 1.47302 3.74413 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5763,.7426,1.3325;-.3152,1.0145,.8627;1.328,1.2929,.9276;.3557,-2.0012,.2199;-.6426,-3.1243,-1.5125;-1.3162,-.851,-1.7597;2.4591,2.1693,.3175;2.8491,2.6887,1.0304;-1.5638,1.3861,.2099;-1.5723,.922,-.67;3.1688,1.5827,.0315;-1.5171,2.3275,.0035;-.8934,-2.4041,-.9216;-1.6724,-2.7272,-.4525;1.0357,-1.6935,.8611;.8654,-2.1961,1.6662;-1.5161,.0489,-2.0849;-2.4235,-.0087,-2.4024;.7599,-.2563,1.1447; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.6604232268 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 2.463e-02 Time for diagonalization 0.004 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 0.018 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5763,.7426,1.3325;-.3152,1.0145,.8627;1.328,1.2929,.9276;.3557,-2.0012,.2199;-.6426,-3.1243,-1.5125;-1.3162,-.851,-1.7597;2.4591,2.1693,.3175;2.8491,2.6887,1.0304;-1.5638,1.3861,.2099;-1.5723,.922,-.67;3.1688,1.5827,.0315;-1.5171,2.3275,.0035;-.8934,-2.4041,-.9216;-1.6724,-2.7272,-.4525;1.0357,-1.6935,.8611;.8654,-2.1961,1.6662;-1.5161,.0489,-2.0849;-2.4235,-.0087,-2.4024;.7599,-.2563,1.1447; 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 1375 GEPOL Volume 717.3609 GEPOL Surface-area 602.8495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -458.16855611 296.66042323 -754.82897933 -1211.32569367 456.49671434 -0.13181401 -913.37858516 455.21002906 2.00649926 29.999992620513 29.999992620513 59.999985241026 -30.104120187986 -2.681930948702 -32.786051136689 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4295 -531.0825 -530.9725 -530.6641 -530.5773 -530.3423 -31.9373 -31.0558 -30.8675 -30.6609 -30.3720 -30.0793 -17.2513 -17.1937 -16.5810 -16.4936 -16.4376 -16.3182 -16.0821 -13.7066 -13.3196 -12.9438 -12.5442 -12.3424 -11.9908 -10.8807 -10.7326 -10.5749 -10.4664 -10.2347 2.9588 3.6592 4.2657 4.6455 5.1827 6.0301 6.0652 6.8857 7.9667 8.4763 9.0256 10.0864 10.3472 21.0643 21.5842 22.0164 22.9545 23.3737 23.5435 23.9114 24.7046 25.3543 25.6740 25.8068 26.1503 26.3846 27.1236 27.3010 28.3434 28.3747 29.1459 30.2863 30.8205 31.2869 31.4220 31.7181 32.0844 32.7932 32.9167 33.6340 34.1639 34.7787 37.6041 38.3874 46.6835 46.7513 46.9488 47.1423 47.5231 47.8068 47.8748 47.8800 47.9002 47.9492 48.1202 48.2025 48.2732 48.5567 48.6768 49.2014 49.4801 50.0405 51.1910 52.5558 52.9404 53.3561 53.9085 64.6812 64.9139 68.0389 68.6296 69.0794 72.0845 72.1538 73.1026 73.5839 74.3924 75.4504 78.3168 79.1356 686.9265 687.8840 691.1697 694.0513 695.4584 698.1368 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909074 0.509289 0.506476 0.482184 0.488825 0.469967 -0.858153 0.484946 -0.906425 0.476963 0.484600 0.475407 -0.844609 0.487858 -0.898705 0.476721 -0.901031 0.466291 0.508469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9091 0.4907 0.4935 0.5178 0.5112 0.5300 8.8582 0.5151 8.9064 0.5230 0.5154 0.5246 8.8446 0.5121 8.8987 0.5233 8.9010 0.5337 0.4915 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 1.0000 -0.9091 0.5093 0.5065 0.4822 0.4888 0.4700 -0.8582 0.4849 -0.9064 0.4770 0.4846 0.4754 -0.8446 0.4879 -0.8987 0.4767 -0.9010 0.4663 0.5085 1.6717 0.7652 0.7707 0.7882 0.7454 0.7969 1.7192 0.7495 1.6614 0.7991 0.7500 0.7591 1.7669 0.7462 1.6737 0.7579 1.6538 0.7672 0.7677 1.6717 0.7652 0.7707 0.7882 0.7454 0.7969 1.7192 0.7495 1.6614 0.7991 0.7500 0.7591 1.7669 0.7462 1.6737 0.7579 1.6538 0.7672 0.7677 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5159 0.5647 0.5324 0.2486 0.2041 0.1362 0.6503 0.7448 0.1178 0.6793 0.7503 0.7505 0.6191 0.7588 0.1788 0.7452 0.7579 0.2343 0.7683 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005588958 -458.129280060307 -0.28407 0.34954 0.06548 -1.54789 0.03953 -1.50836 -0.24096 0.37270 0.13175 1.51552 3.85215 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5756,.7441,1.3322;-.3144,1.0173,.8601;1.3288,1.2961,.933;.3543,-2.0002,.2205;-.637,-3.1253,-1.5162;-1.3202,-.852,-1.759;2.4639,2.1676,.3225;2.8545,2.6873,1.034;-1.5614,1.3883,.2057;-1.5696,.9254,-.674;3.1729,1.5809,.0352;-1.5156,2.3288,-.0003;-.89,-2.4062,-.9263;-1.667,-2.7316,-.4575;1.0335,-1.6923,.8618;.8619,-2.1925,1.6677;-1.5288,.0461,-2.0832;-2.4372,-.0153,-2.3943;.7612,-.2536,1.1418; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.6237799542 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 2.459e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5756,.7441,1.3322;-.3144,1.0173,.8601;1.3288,1.2961,.933;.3543,-2.0002,.2205;-.637,-3.1253,-1.5162;-1.3202,-.852,-1.759;2.4639,2.1676,.3225;2.8545,2.6873,1.034;-1.5614,1.3883,.2057;-1.5696,.9254,-.674;3.1729,1.5809,.0352;-1.5156,2.3288,-.0003;-.89,-2.4062,-.9263;-1.667,-2.7316,-.4575;1.0335,-1.6923,.8618;.8619,-2.1925,1.6677;-1.5288,.0461,-2.0832;-2.4372,-.0153,-2.3943;.7612,-.2536,1.1418; 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 1375 GEPOL Volume 717.1240 GEPOL Surface-area 602.6901 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16855464 296.62377995 -754.79233460 -1211.25150691 456.45917231 -0.13167965 -913.39699029 455.22843565 2.00645856 29.999991375033 29.999991375033 59.999982750067 -30.106275407250 -2.682088965772 -32.788364373022 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4298 -531.0800 -530.9722 -530.6649 -530.5739 -530.3593 -31.9401 -31.0666 -30.8722 -30.6718 -30.3798 -30.0906 -17.2538 -17.2008 -16.5931 -16.5000 -16.4450 -16.3304 -16.1007 -13.7099 -13.3264 -12.9448 -12.5466 -12.3396 -11.9919 -10.8809 -10.7363 -10.5773 -10.4708 -10.2414 2.9647 3.6623 4.2729 4.6488 5.1909 6.0404 6.0697 6.8898 7.9701 8.4835 9.0386 10.0923 10.3597 21.0574 21.5844 22.0203 22.9593 23.3818 23.5412 23.9136 24.7002 25.3632 25.6685 25.8105 26.1566 26.3901 27.1279 27.3012 28.3308 28.3768 29.1408 30.2856 30.8313 31.2870 31.4318 31.7319 32.0878 32.7870 32.9299 33.6524 34.1660 34.7654 37.5985 38.3859 46.6854 46.7488 46.9458 47.1375 47.5234 47.8041 47.8697 47.8751 47.8942 47.9467 48.1136 48.1945 48.2722 48.5443 48.6742 49.1925 49.4814 50.0453 51.2032 52.5715 52.9405 53.3662 53.9129 64.7077 64.9300 68.0494 68.6357 69.1426 72.1261 72.1745 73.1305 73.6173 74.4071 75.5101 78.3251 79.1649 686.9299 687.8901 691.1716 694.0439 695.4695 698.1373 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909137 0.509463 0.506546 0.482222 0.488786 0.470274 -0.858306 0.484930 -0.906576 0.477275 0.484624 0.475323 -0.844665 0.487761 -0.898772 0.476741 -0.901628 0.466603 0.508535 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9091 0.4905 0.4935 0.5178 0.5112 0.5297 8.8583 0.5151 8.9066 0.5227 0.5154 0.5247 8.8447 0.5122 8.8988 0.5233 8.9016 0.5334 0.4915 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 1.0000 -0.9091 0.5095 0.5065 0.4822 0.4888 0.4703 -0.8583 0.4849 -0.9066 0.4773 0.4846 0.4753 -0.8447 0.4878 -0.8988 0.4767 -0.9016 0.4666 0.5085 1.6717 0.7650 0.7707 0.7882 0.7454 0.7967 1.7189 0.7495 1.6612 0.7987 0.7500 0.7591 1.7668 0.7463 1.6735 0.7579 1.6530 0.7669 0.7676 1.6717 0.7650 0.7707 0.7882 0.7454 0.7967 1.7189 0.7495 1.6612 0.7987 0.7500 0.7591 1.7668 0.7463 1.6735 0.7579 1.6530 0.7669 0.7676 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5156 0.5649 0.5326 0.2486 0.2039 0.1360 0.6505 0.7449 0.1178 0.6790 0.7503 0.7505 0.6188 0.7589 0.1787 0.7453 0.7579 0.2340 0.7680 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005586190 -458.129300396807 -0.27093 0.34978 0.07885 -1.54303 0.04029 -1.50274 -0.23639 0.37261 0.13623 1.51096 3.84055 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.575,.7491,1.3304;-.3129,1.024,.8551;1.3315,1.2988,.9353;.3561,-1.9976,.2188;-.6211,-3.1223,-1.5271;-1.3301,-.854,-1.7567;2.4746,2.1663,.3322;2.8654,2.6816,1.0468;-1.5563,1.3978,.1985;-1.5773,.9223,-.6752;3.1819,1.5783,.0435;-1.504,2.335,-.0205;-.8832,-2.4093,-.9338;-1.6564,-2.7464,-.4675;1.0301,-1.689,.8651;.8527,-2.1873,1.6706;-1.5525,.0406,-2.0806;-2.4681,-.0264,-2.3729;.7598,-.2488,1.1413; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.4179206084 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 2.454e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.016 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.575,.7491,1.3304;-.3129,1.024,.8551;1.3315,1.2988,.9353;.3561,-1.9976,.2188;-.6211,-3.1223,-1.5271;-1.3301,-.854,-1.7567;2.4746,2.1663,.3322;2.8654,2.6816,1.0468;-1.5563,1.3978,.1985;-1.5773,.9223,-.6752;3.1819,1.5783,.0435;-1.504,2.335,-.0205;-.8832,-2.4093,-.9338;-1.6564,-2.7464,-.4675;1.0301,-1.689,.8651;.8527,-2.1873,1.6706;-1.5525,.0406,-2.0806;-2.4681,-.0264,-2.3729;.7598,-.2488,1.1413; 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 1373 GEPOL Volume 716.9760 GEPOL Surface-area 602.5740 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16857154 296.41792061 -754.58649215 -1210.83758397 456.25109182 -0.13164494 -913.39211836 455.22354682 2.00646940 29.999988207809 29.999988207809 59.999976415618 -30.105947483125 -2.682072622301 -32.788020105426 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4264 -531.0747 -530.9673 -530.6607 -530.5701 -530.3620 -31.9388 -31.0640 -30.8688 -30.6678 -30.3785 -30.0834 -17.2527 -17.2074 -16.5914 -16.4997 -16.4463 -16.3250 -16.1079 -13.7079 -13.3247 -12.9401 -12.5432 -12.3342 -11.9865 -10.8780 -10.7337 -10.5752 -10.4676 -10.2412 2.9665 3.6631 4.2696 4.6488 5.1879 6.0443 6.0723 6.8906 7.9657 8.4842 9.0442 10.0968 10.3732 21.0544 21.5961 22.0182 22.9584 23.3995 23.5435 23.9005 24.7021 25.3596 25.6550 25.8019 26.1637 26.3921 27.1245 27.2989 28.3018 28.3763 29.1504 30.2835 30.8256 31.2906 31.4377 31.7355 32.0973 32.7702 32.9103 33.6631 34.1856 34.7665 37.6073 38.3994 46.6882 46.7497 46.9443 47.1450 47.5299 47.8062 47.8713 47.8803 47.8977 47.9492 48.1146 48.1969 48.2751 48.5390 48.6739 49.2053 49.4924 50.0544 51.2042 52.5868 52.9395 53.3781 53.9219 64.7085 64.9338 68.0269 68.6031 69.1252 72.1370 72.1810 73.1478 73.6426 74.4114 75.5338 78.3314 79.1915 686.9350 687.8902 691.1739 694.0364 695.4863 698.1388 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909223 0.509672 0.506560 0.482124 0.488693 0.470422 -0.858385 0.484881 -0.906870 0.477350 0.484555 0.475326 -0.844625 0.487653 -0.898700 0.476734 -0.901514 0.466815 0.508532 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9092 0.4903 0.4934 0.5179 0.5113 0.5296 8.8584 0.5151 8.9069 0.5226 0.5154 0.5247 8.8446 0.5123 8.8987 0.5233 8.9015 0.5332 0.4915 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 1.0000 -0.9092 0.5097 0.5066 0.4821 0.4887 0.4704 -0.8584 0.4849 -0.9069 0.4774 0.4846 0.4753 -0.8446 0.4877 -0.8987 0.4767 -0.9015 0.4668 0.5085 1.6715 0.7647 0.7707 0.7883 0.7455 0.7967 1.7187 0.7496 1.6607 0.7987 0.7501 0.7591 1.7668 0.7463 1.6735 0.7579 1.6535 0.7668 0.7676 1.6715 0.7647 0.7707 0.7883 0.7455 0.7967 1.7187 0.7496 1.6607 0.7987 0.7501 0.7591 1.7668 0.7463 1.6735 0.7579 1.6535 0.7668 0.7676 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5151 0.5652 0.5328 0.2488 0.2037 0.1358 0.6508 0.7450 0.1178 0.6788 0.7503 0.7506 0.6180 0.7588 0.1795 0.7454 0.7578 0.2337 0.7677 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005579423 -458.129327625599 -0.25749 0.35106 0.09357 -1.56357 0.03936 -1.52421 -0.23428 0.36982 0.13554 1.53308 3.89679 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5745,.7532,1.3289;-.3115,1.0289,.8497;1.3341,1.3013,.9381;.3581,-1.995,.2185;-.6061,-3.1162,-1.5363;-1.3462,-.8576,-1.7541;2.4843,2.1655,.3407;2.8768,2.6766,1.0578;-1.5529,1.4036,.1924;-1.5824,.9224,-.6779;3.1891,1.5753,.0503;-1.4961,2.3388,-.0337;-.8786,-2.4102,-.9385;-1.6478,-2.7608,-.4745;1.0285,-1.6861,.8678;.8463,-2.1821,1.6737;-1.5741,.0345,-2.0776;-2.4901,-.0344,-2.3625;.7592,-.2449,1.1408; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.2571333794 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 2.451e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5745,.7532,1.3289;-.3115,1.0289,.8497;1.3341,1.3013,.9381;.3581,-1.995,.2185;-.6061,-3.1162,-1.5363;-1.3462,-.8576,-1.7541;2.4843,2.1655,.3407;2.8768,2.6766,1.0578;-1.5529,1.4036,.1924;-1.5824,.9224,-.6779;3.1891,1.5753,.0503;-1.4961,2.3388,-.0337;-.8786,-2.4102,-.9385;-1.6478,-2.7608,-.4745;1.0285,-1.6861,.8678;.8463,-2.1821,1.6737;-1.5741,.0345,-2.0776;-2.4901,-.0344,-2.3625;.7592,-.2449,1.1408; 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 1370 GEPOL Volume 716.8665 GEPOL Surface-area 602.6221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16857510 296.25713338 -754.42570848 -1210.51871325 456.09300477 -0.13152892 -913.39342176 455.22484666 2.00646654 29.999985398706 29.999985398706 59.999970797411 -30.106252418682 -2.682096618148 -32.788349036830 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4263 -531.0781 -530.9659 -530.6614 -530.5681 -530.3469 -31.9374 -31.0579 -30.8644 -30.6721 -30.3799 -30.0902 -17.2511 -17.2112 -16.5840 -16.4970 -16.4483 -16.3278 -16.1233 -13.7064 -13.3239 -12.9389 -12.5419 -12.3307 -11.9847 -10.8758 -10.7328 -10.5753 -10.4686 -10.2411 2.9686 3.6612 4.2715 4.6479 5.1963 6.0389 6.0711 6.8900 7.9764 8.4832 9.0559 10.0962 10.3834 21.0526 21.6075 22.0190 22.9580 23.4099 23.5456 23.8961 24.7021 25.3530 25.6502 25.7993 26.1686 26.3925 27.1320 27.3020 28.2824 28.3702 29.1605 30.2883 30.8149 31.2910 31.4407 31.7400 32.1033 32.7646 32.9116 33.6618 34.1960 34.7564 37.6110 38.4039 46.6920 46.7500 46.9471 47.1470 47.5342 47.8062 47.8736 47.8825 47.8964 47.9519 48.1129 48.1934 48.2740 48.5311 48.6737 49.2051 49.4979 50.0619 51.2113 52.5991 52.9404 53.3938 53.9220 64.6913 64.9294 68.0558 68.6184 69.1362 72.1104 72.1767 73.1664 73.6942 74.4077 75.5706 78.3231 79.1988 686.9341 687.8931 691.1796 694.0381 695.4984 698.1371 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909292 0.509839 0.506550 0.482040 0.488663 0.470491 -0.858500 0.484841 -0.907005 0.477542 0.484493 0.475308 -0.844713 0.487665 -0.898588 0.476770 -0.901417 0.466782 0.508529 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9093 0.4902 0.4935 0.5180 0.5113 0.5295 8.8585 0.5152 8.9070 0.5225 0.5155 0.5247 8.8447 0.5123 8.8986 0.5232 8.9014 0.5332 0.4915 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 1.0000 -0.9093 0.5098 0.5065 0.4820 0.4887 0.4705 -0.8585 0.4848 -0.9070 0.4775 0.4845 0.4753 -0.8447 0.4877 -0.8986 0.4768 -0.9014 0.4668 0.5085 1.6714 0.7645 0.7708 0.7884 0.7456 0.7967 1.7185 0.7496 1.6606 0.7986 0.7502 0.7591 1.7666 0.7463 1.6736 0.7578 1.6536 0.7668 0.7676 1.6714 0.7645 0.7708 0.7884 0.7456 0.7967 1.7185 0.7496 1.6606 0.7986 0.7502 0.7591 1.7666 0.7463 1.6736 0.7578 1.6536 0.7668 0.7676 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5146 0.5655 0.5329 0.2490 0.2034 0.1357 0.6511 0.7450 0.1180 0.6787 0.7503 0.7506 0.6176 0.7589 0.1798 0.7454 0.7578 0.2336 0.7678 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005572652 -458.129343068149 -0.24236 0.35191 0.10955 -1.57697 0.03911 -1.53786 -0.23915 0.36832 0.12917 1.54716 3.93256 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5745,.7532,1.3289;-.3115,1.0289,.8497;1.3341,1.3013,.9381;.3581,-1.995,.2185;-.6061,-3.1162,-1.5363;-1.3462,-.8576,-1.7541;2.4843,2.1655,.3407;2.8768,2.6766,1.0578;-1.5529,1.4036,.1924;-1.5824,.9224,-.6779;3.1891,1.5753,.0503;-1.4961,2.3388,-.0337;-.8786,-2.4102,-.9385;-1.6478,-2.7608,-.4745;1.0285,-1.6861,.8678;.8463,-2.1821,1.6737;-1.5741,.0345,-2.0776;-2.4901,-.0344,-2.3625;.7592,-.2449,1.1408; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.2571333794 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 2.451e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.5745,.7532,1.3289;-.3115,1.0289,.8497;1.3341,1.3013,.9381;.3581,-1.995,.2185;-.6061,-3.1162,-1.5363;-1.3462,-.8576,-1.7541;2.4843,2.1655,.3407;2.8768,2.6766,1.0578;-1.5529,1.4036,.1924;-1.5824,.9224,-.6779;3.1891,1.5753,.0503;-1.4961,2.3388,-.0337;-.8786,-2.4102,-.9385;-1.6478,-2.7608,-.4745;1.0285,-1.6861,.8678;.8463,-2.1821,1.6737;-1.5741,.0345,-2.0776;-2.4901,-.0344,-2.3625;.7592,-.2449,1.1408; 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 1370 GEPOL Volume 716.8665 GEPOL Surface-area 602.6221 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16859083 296.25713338 -754.42572421 -1210.51962811 456.09390390 -0.13153008 -913.39444465 455.22585382 2.00646435 29.999985398181 29.999985398181 59.999970796362 -30.106281280838 -2.682097607793 -32.788378888631 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4258 -531.0690 -530.9648 -530.6646 -530.5696 -530.3622 -31.9373 -31.0557 -30.8639 -30.6739 -30.3807 -30.0934 -17.2511 -17.2111 -16.5814 -16.4967 -16.4490 -16.3288 -16.1266 -13.7065 -13.3238 -12.9393 -12.5417 -12.3317 -11.9861 -10.8758 -10.7309 -10.5759 -10.4693 -10.2457 2.9687 3.6614 4.2712 4.6478 5.1956 6.0400 6.0714 6.8898 7.9755 8.4829 9.0548 10.0961 10.3832 21.0525 21.6075 22.0189 22.9582 23.4100 23.5456 23.8951 24.7014 25.3531 25.6487 25.7988 26.1677 26.3926 27.1311 27.3018 28.2819 28.3700 29.1601 30.2889 30.8155 31.2931 31.4412 31.7393 32.1031 32.7635 32.9103 33.6609 34.1957 34.7551 37.6111 38.4034 46.6921 46.7501 46.9468 47.1473 47.5349 47.8065 47.8740 47.8830 47.8965 47.9521 48.1122 48.1923 48.2718 48.5276 48.6739 49.2028 49.4975 50.0619 51.2106 52.5993 52.9399 53.3935 53.9210 64.6932 64.9297 68.0541 68.6167 69.1356 72.1125 72.1770 73.1656 73.6918 74.4073 75.5695 78.3231 79.1988 686.9363 687.8915 691.1773 694.0366 695.4934 698.1371 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909283 0.509837 0.506550 0.482047 0.488622 0.470559 -0.858486 0.484830 -0.907013 0.477579 0.484489 0.475309 -0.844577 0.487607 -0.898635 0.476784 -0.901620 0.466867 0.508534 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9093 0.4902 0.4935 0.5180 0.5114 0.5294 8.8585 0.5152 8.9070 0.5224 0.5155 0.5247 8.8446 0.5124 8.8986 0.5232 8.9016 0.5331 0.4915 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 1.0000 -0.9093 0.5098 0.5065 0.4820 0.4886 0.4706 -0.8585 0.4848 -0.9070 0.4776 0.4845 0.4753 -0.8446 0.4876 -0.8986 0.4768 -0.9016 0.4669 0.5085 1.6714 0.7645 0.7708 0.7884 0.7456 0.7967 1.7185 0.7496 1.6606 0.7985 0.7502 0.7591 1.7668 0.7464 1.6735 0.7578 1.6534 0.7667 0.7676 1.6714 0.7645 0.7708 0.7884 0.7456 0.7967 1.7185 0.7496 1.6606 0.7985 0.7502 0.7591 1.7668 0.7464 1.6735 0.7578 1.6534 0.7667 0.7676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5146 0.5655 0.5329 0.2490 0.2034 0.1357 0.6511 0.7450 0.1180 0.6786 0.7503 0.7506 0.6176 0.7589 0.1797 0.7454 0.7578 0.2336 0.7677 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 12 13 14 15 14 18 16 17 -0.005572652 -458.129358797273 -0.24236 0.35175 0.10939 -1.57697 0.03911 -1.53787 -0.23915 0.36836 0.12921 1.54716 3.93256