Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5744,-.5248,1.2842;-.5407,3.4776,-.2686;2.6734,1.6422,1.7304;3.6273,.1516,-1.1392;4.343,.3976,-1.7329;1.7645,2.0958,-1.0854;1.8602,2.2941,-.1276;2.9623,.8819,-1.1951;.9707,1.5254,-1.1474;-1.3514,3.4565,.2512;-1.105,2.9378,1.0465;2.1613,2.4686,1.6174;1.273,2.2702,1.967;-2.2984,-3.3533,-1.3564;-1.4903,-2.9315,-1.7167;-2.0069,-4.222,-1.0632;-2.7975,-1.9216,.9463;-3.4281,-1.2302,.6528;-2.6205,-2.4505,.1388;-2.7356,1.7051,-1.229;-2.3078,2.4035,-.6725;-3.0353,2.1512,-2.0277;-4.525,.0315,.0259;-3.919,.6634,-.4118;-4.9462,-.436,-.702;2.413,-2.346,-1.0125;2.8515,-1.4875,-1.1719;1.5744,-2.2998,-1.5117;-.3517,.3243,-1.2493;-.4,.0258,-.3063;-1.2078,.7767,-1.399;1.7235,-1.9131,1.5265;1.7723,-2.7372,2.0211;1.9624,-2.1414,.5897;-.4738,1.9032,2.3279;-.563,.9664,2.0242;-.8151,1.934,3.2269;-.0514,-2.0973,-2.2877;-.2037,-1.1642,-1.9893;-.0035,-2.0577,-3.2486;3.6852,.1306,1.6959;3.8438,.1552,.7356;-1.3893,-1.09,1.2106;3.0301,-.5833,1.791;.1992,-1.1129,1.4356; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.8245635887 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 2.995e-02 Time for diagonalization 0.015 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5744,-.5248,1.2842;-.5407,3.4776,-.2686;2.6734,1.6422,1.7304;3.6273,.1516,-1.1392;4.343,.3976,-1.7329;1.7645,2.0958,-1.0854;1.8602,2.2941,-.1276;2.9623,.8819,-1.1951;.9707,1.5254,-1.1474;-1.3514,3.4565,.2512;-1.105,2.9378,1.0465;2.1613,2.4686,1.6174;1.273,2.2702,1.967;-2.2984,-3.3533,-1.3564;-1.4903,-2.9315,-1.7167;-2.0069,-4.222,-1.0632;-2.7975,-1.9216,.9463;-3.4281,-1.2302,.6528;-2.6205,-2.4505,.1388;-2.7356,1.7051,-1.229;-2.3078,2.4035,-.6725;-3.0353,2.1512,-2.0277;-4.525,.0315,.0259;-3.919,.6634,-.4118;-4.9462,-.436,-.702;2.413,-2.346,-1.0125;2.8515,-1.4875,-1.1719;1.5744,-2.2998,-1.5117;-.3517,.3243,-1.2493;-.4,.0258,-.3063;-1.2078,.7767,-1.399;1.7235,-1.9131,1.5265;1.7723,-2.7372,2.0211;1.9624,-2.1414,.5897;-.4738,1.9032,2.3279;-.563,.9664,2.0242;-.8151,1.934,3.2269;-.0514,-2.0973,-2.2877;-.2037,-1.1642,-1.9893;-.0035,-2.0577,-3.2486;3.6852,.1306,1.6959;3.8438,.1552,.7356;-1.3893,-1.09,1.2106;3.0301,-.5833,1.791;.1992,-1.1129,1.4356; 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 3197 GEPOL Volume 1707.2920 GEPOL Surface-area 1315.4001 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34454857 1447.82456359 -2592.16911215 -4465.38147571 1873.21236356 -0.10584061 -2281.45300328 1137.10845471 2.00636359 75.000084229912 75.000084229912 150.000168459824 -75.169087056350 -6.716143804111 -81.885230860461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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3.7117 4.2602 4.2977 4.6633 5.0356 5.2854 5.6649 5.7482 6.4974 6.7030 7.2072 7.3250 7.6886 7.9752 8.3341 8.7206 8.7935 9.1592 9.2642 9.4074 9.6613 9.6664 9.8334 9.9387 10.0494 10.1149 10.2662 10.4589 21.6229 22.0524 22.5539 22.7489 23.0278 23.2471 23.4021 23.6034 23.6124 23.8036 23.9779 24.2578 24.3794 24.5441 24.9150 24.9626 25.1402 25.3454 25.4502 25.5943 25.7648 26.1497 26.2706 26.4756 26.8699 26.9465 27.1880 27.3822 27.5115 27.6937 27.7284 28.1574 28.5142 28.6935 28.7903 29.0254 29.1018 29.1568 29.9816 30.2984 30.4230 30.6584 30.7057 30.8303 31.1983 31.3443 31.5595 31.7509 31.9672 32.0898 32.4372 32.8380 32.9296 33.1074 33.2412 33.2795 33.3521 33.5952 33.7770 33.9342 34.0373 34.1604 34.3844 35.0364 35.2954 36.2779 36.7517 37.2530 38.0762 38.9327 39.6357 39.7748 40.2383 40.5524 40.8342 46.5442 46.9916 47.8660 48.0160 48.0407 48.1021 48.1619 48.2081 48.2746 48.3002 48.3515 48.3757 48.4403 48.4630 48.4925 48.5351 48.6057 48.6171 48.6338 48.6636 48.6884 48.7059 48.7178 48.7778 48.8001 48.8186 48.8437 48.9218 48.9565 48.9828 49.0278 49.0606 49.0992 49.1539 49.2607 49.3297 49.3735 49.5837 49.9424 50.2186 50.5746 50.8350 51.6705 51.7678 52.4255 52.5791 52.8188 53.0180 53.1636 53.4870 53.7063 53.9852 54.5690 54.6195 54.7928 55.0598 55.2806 55.3511 55.9008 56.4216 67.6801 68.2598 68.4437 68.6577 69.3368 69.6202 69.8243 69.8668 69.9428 70.6927 70.9765 71.1637 71.4701 72.1623 73.3525 73.9613 74.2316 74.5070 74.6770 74.7941 74.8539 75.0498 75.1247 75.2884 75.4553 75.4925 75.6981 76.0088 76.5646 76.6112 687.5722 687.6843 689.5908 690.5531 691.2961 692.4424 693.4565 694.4234 694.9270 695.5581 695.9639 696.2529 696.7192 697.3439 697.6696 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.948735 0.453520 0.443975 -0.901619 0.466690 -0.955053 0.446703 0.463779 0.457072 -0.910491 0.466840 -0.952719 0.451834 -0.915294 0.462851 0.458048 -0.955115 0.450958 0.449618 -0.896250 0.474302 0.470781 -0.912504 0.463947 0.457747 -0.946141 0.456133 0.455920 -0.934459 0.469510 0.464186 -0.900059 0.468915 0.469243 -0.901267 0.481798 0.470545 -0.897176 0.479098 0.469988 -0.937588 0.448272 0.470179 0.449511 0.472506 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9487 0.5465 0.5560 8.9016 0.5333 8.9551 0.5533 0.5362 0.5429 8.9105 0.5332 8.9527 0.5482 8.9153 0.5371 0.5420 8.9551 0.5490 0.5504 8.8963 0.5257 0.5292 8.9125 0.5361 0.5423 8.9461 0.5439 0.5441 8.9345 0.5305 0.5358 8.9001 0.5311 0.5308 8.9013 0.5182 0.5295 8.8972 0.5209 0.5300 8.9376 0.5517 0.5298 0.5505 0.5275 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6605 0.8033 0.8088 1.6871 0.7651 0.8064 1.6897 0.7889 0.7643 1.6972 0.7916 0.7640 1.5997 0.8199 0.8092 0.8193 0.8004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1695 0.1563 0.6128 0.6444 0.7651 0.6812 0.1494 0.7653 0.6290 0.1277 0.1167 0.6662 0.1795 0.6758 0.1629 0.1365 0.6674 0.1698 0.1383 0.6918 0.1257 0.6681 0.7758 0.1519 0.1407 0.6746 0.6728 0.1916 0.1498 0.6261 0.7615 0.1316 0.1393 0.6751 0.7756 0.6853 0.6833 0.1856 0.1327 0.6284 0.6670 0.1654 0.7633 0.6168 0.1166 0.1516 0.6264 0.7612 0.6208 0.7624 0.7034 0.7042 0 29 0 35 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 10 34 11 12 12 34 13 14 13 15 13 18 14 37 16 17 16 18 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020208534 -1144.219924665414 -0.91324 -0.49984 -1.41308 -1.38445 -0.09039 -1.47484 -2.29172 -0.26642 -2.55814 3.27353 8.32066 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5744,-.5246,1.2829;-.5392,3.4771,-.268;2.6734,1.6429,1.7316;3.6257,.1511,-1.1404;4.3442,.3957,-1.7313;1.7631,2.0962,-1.086;1.8604,2.2919,-.1278;2.9684,.8889,-1.1895;.9711,1.5238,-1.1479;-1.3508,3.458,.2506;-1.1076,2.9375,1.0458;2.1601,2.4685,1.618;1.2717,2.2687,1.9664;-2.2994,-3.3571,-1.3546;-1.4997,-2.928,-1.7262;-1.9959,-4.2205,-1.0591;-2.7963,-1.9233,.9461;-3.426,-1.2298,.6562;-2.624,-2.4504,.137;-2.7354,1.7063,-1.2288;-2.3071,2.4069,-.6756;-3.0384,2.1503,-2.0274;-4.5212,.0327,.0297;-3.9164,.6605,-.4156;-4.9572,-.4292,-.6932;2.4113,-2.3467,-1.0136;2.8552,-1.4906,-1.171;1.5737,-2.2948,-1.5138;-.3525,.3237,-1.2504;-.4006,.0251,-.3074;-1.2087,.7759,-1.3995;1.7222,-1.9144,1.5257;1.7693,-2.7376,2.0219;1.972,-2.1431,.5919;-.4757,1.9036,2.3271;-.5606,.9662,2.0241;-.8177,1.9336,3.2258;-.0531,-2.0992,-2.2872;-.1993,-1.1649,-1.9905;-.002,-2.061,-3.2479;3.6843,.1301,1.6966;3.8441,.1567,.7364;-1.3892,-1.0898,1.2095;3.0292,-.5841,1.7894;.1989,-1.113,1.4337; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.7878175750 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 2.992e-02 Time for diagonalization 0.016 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 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5744,-.5246,1.2829;-.5392,3.4771,-.268;2.6734,1.6429,1.7316;3.6257,.1511,-1.1404;4.3442,.3957,-1.7313;1.7631,2.0962,-1.086;1.8604,2.2919,-.1278;2.9684,.8889,-1.1895;.9711,1.5238,-1.1479;-1.3508,3.458,.2506;-1.1076,2.9375,1.0458;2.1601,2.4685,1.618;1.2717,2.2687,1.9664;-2.2994,-3.3571,-1.3546;-1.4997,-2.928,-1.7262;-1.9959,-4.2205,-1.0591;-2.7963,-1.9233,.9461;-3.426,-1.2298,.6562;-2.624,-2.4504,.137;-2.7354,1.7063,-1.2288;-2.3071,2.4069,-.6756;-3.0384,2.1503,-2.0274;-4.5212,.0327,.0297;-3.9164,.6605,-.4156;-4.9572,-.4292,-.6932;2.4113,-2.3467,-1.0136;2.8552,-1.4906,-1.171;1.5737,-2.2948,-1.5138;-.3525,.3237,-1.2504;-.4006,.0251,-.3074;-1.2087,.7759,-1.3995;1.7222,-1.9144,1.5257;1.7693,-2.7376,2.0219;1.972,-2.1431,.5919;-.4757,1.9036,2.3271;-.5606,.9662,2.0241;-.8177,1.9336,3.2258;-.0531,-2.0992,-2.2872;-.1993,-1.1649,-1.9905;-.002,-2.061,-3.2479;3.6843,.1301,1.6966;3.8441,.1567,.7364;-1.3892,-1.0898,1.2095;3.0292,-.5841,1.7894;.1989,-1.113,1.4337; 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 3198 GEPOL Volume 1707.2306 GEPOL Surface-area 1315.1746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34452879 1447.78781758 -2592.13234637 -4465.32399271 1873.19164634 -0.10571076 -2281.45421668 1137.10968788 2.00636248 75.000078578425 75.000078578425 150.000157156849 -75.169307377009 -6.716135905251 -81.885443282260 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.6604 0.8033 0.8087 1.6870 0.7651 0.8063 1.6897 0.7889 0.7642 1.6974 0.7916 0.7640 1.5998 0.8199 0.8092 0.8193 0.8004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1696 0.1564 0.6127 0.6444 0.7650 0.6813 0.1492 0.7653 0.6289 0.1275 0.1165 0.6662 0.1795 0.6759 0.1628 0.1366 0.6674 0.1698 0.1383 0.6918 0.1257 0.6683 0.7758 0.1519 0.1406 0.6746 0.6729 0.1917 0.1497 0.6261 0.7615 0.1317 0.1391 0.6749 0.7756 0.6853 0.6832 0.1854 0.1329 0.6283 0.6672 0.1653 0.7633 0.6168 0.1165 0.1516 0.6263 0.7612 0.6209 0.7624 0.7037 0.7043 0 29 0 35 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 10 34 11 12 12 34 13 14 13 15 13 18 14 37 16 17 16 18 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020204131 -1144.219917689032 -0.89402 -0.50005 -1.39407 -1.36926 -0.09107 -1.46033 -2.29196 -0.26629 -2.55826 3.25894 8.28356 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5738,-.5248,1.2822;-.5387,3.4772,-.2686;2.672,1.6421,1.7324;3.6277,.1521,-1.1385;4.3449,.3979,-1.7305;1.7646,2.0967,-1.0853;1.86,2.2923,-.127;2.9647,.8843,-1.1929;.9724,1.5246,-1.1488;-1.3506,3.4584,.2494;-1.1079,2.9389,1.0453;2.1596,2.4682,1.619;1.2707,2.2691,1.9666;-2.299,-3.3581,-1.3566;-1.4977,-2.9294,-1.7249;-1.9956,-4.22,-1.0568;-2.7957,-1.924,.9453;-3.426,-1.2309,.6555;-2.6231,-2.4509,.1361;-2.7353,1.7058,-1.2296;-2.3076,2.4065,-.6759;-3.0399,2.1504,-2.0273;-4.52,.0348,.0335;-3.9146,.6607,-.4138;-4.9617,-.4243,-.6877;2.4137,-2.3467,-1.0137;2.8547,-1.4891,-1.1712;1.5753,-2.2973,-1.5129;-.3517,.3238,-1.2512;-.4002,.0252,-.3082;-1.2075,.7766,-1.4004;1.7236,-1.9144,1.5254;1.7692,-2.7384,2.0205;1.9662,-2.1433,.5898;-.4768,1.9034,2.3264;-.5629,.9664,2.0224;-.8193,1.9329,3.2249;-.0519,-2.0995,-2.2878;-.2022,-1.1661,-1.9905;-.0007,-2.0606,-3.2485;3.6843,.1304,1.6978;3.8451,.1568,.7379;-1.3881,-1.0908,1.2083;3.0294,-.584,1.7901;.1998,-1.1127,1.4335; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.6881068137 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 2.993e-02 Time for diagonalization 0.015 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 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5738,-.5248,1.2822;-.5387,3.4772,-.2686;2.672,1.6421,1.7324;3.6277,.1521,-1.1385;4.3449,.3979,-1.7305;1.7646,2.0967,-1.0853;1.86,2.2923,-.127;2.9647,.8843,-1.1929;.9724,1.5246,-1.1488;-1.3506,3.4584,.2494;-1.1079,2.9389,1.0453;2.1596,2.4682,1.619;1.2707,2.2691,1.9666;-2.299,-3.3581,-1.3566;-1.4977,-2.9294,-1.7249;-1.9956,-4.22,-1.0568;-2.7957,-1.924,.9453;-3.426,-1.2309,.6555;-2.6231,-2.4509,.1361;-2.7353,1.7058,-1.2296;-2.3076,2.4065,-.6759;-3.0399,2.1504,-2.0273;-4.52,.0348,.0335;-3.9146,.6607,-.4138;-4.9617,-.4243,-.6877;2.4137,-2.3467,-1.0137;2.8547,-1.4891,-1.1712;1.5753,-2.2973,-1.5129;-.3517,.3238,-1.2512;-.4002,.0252,-.3082;-1.2075,.7766,-1.4004;1.7236,-1.9144,1.5254;1.7692,-2.7384,2.0205;1.9662,-2.1433,.5898;-.4768,1.9034,2.3264;-.5629,.9664,2.0224;-.8193,1.9329,3.2249;-.0519,-2.0995,-2.2878;-.2022,-1.1661,-1.9905;-.0007,-2.0606,-3.2485;3.6843,.1304,1.6978;3.8451,.1568,.7379;-1.3881,-1.0908,1.2083;3.0294,-.584,1.7901;.1998,-1.1127,1.4335; 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 3200 GEPOL Volume 1707.3342 GEPOL Surface-area 1315.4832 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34449225 1447.68810681 -2592.03259906 -4465.11387924 1873.08128018 -0.10583921 -2281.45372883 1137.10923658 2.00636285 75.000079902622 75.000079902622 150.000159805244 -75.169223303284 -6.716082950548 -81.885306253832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.451802 -0.915156 0.462801 0.458031 -0.955182 0.451145 0.449586 -0.896198 0.474321 0.470810 -0.912694 0.463975 0.457705 -0.946141 0.456214 0.455845 -0.934509 0.469503 0.464175 -0.900081 0.468936 0.469295 -0.901288 0.481790 0.470545 -0.897136 0.479099 0.470007 -0.937453 0.448192 0.470175 0.449499 0.472503 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9487 0.5465 0.5560 8.9017 0.5333 8.9549 0.5533 0.5363 0.5430 8.9105 0.5332 8.9527 0.5482 8.9152 0.5372 0.5420 8.9552 0.5489 0.5504 8.8962 0.5257 0.5292 8.9127 0.5360 0.5423 8.9461 0.5438 0.5442 8.9345 0.5305 0.5358 8.9001 0.5311 0.5307 8.9013 0.5182 0.5295 8.8971 0.5209 0.5300 8.9375 0.5518 0.5298 0.5505 0.5275 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9487 0.4535 0.4440 -0.9017 0.4667 -0.9549 0.4467 0.4637 0.4570 -0.9105 0.4668 -0.9527 0.4518 -0.9152 0.4628 0.4580 -0.9552 0.4511 0.4496 -0.8962 0.4743 0.4708 -0.9127 0.4640 0.4577 -0.9461 0.4562 0.4558 -0.9345 0.4695 0.4642 -0.9001 0.4689 0.4693 -0.9013 0.4818 0.4705 -0.8971 0.4791 0.4700 -0.9375 0.4482 0.4702 0.4495 0.4725 1.6426 0.7879 0.8312 1.6763 0.7673 1.5893 0.8313 0.8128 0.8154 1.6379 0.8059 1.5813 0.8192 1.6244 0.8098 0.7741 1.5869 0.8229 0.8255 1.6979 0.7992 0.7633 1.6280 0.8075 0.7746 1.5993 0.8144 0.8164 1.6604 0.8033 0.8087 1.6871 0.7651 0.8063 1.6897 0.7889 0.7643 1.6973 0.7916 0.7640 1.5998 0.8200 0.8092 0.8193 0.8004 1.6426 0.7879 0.8312 1.6763 0.7673 1.5893 0.8313 0.8128 0.8154 1.6379 0.8059 1.5813 0.8192 1.6244 0.8098 0.7741 1.5869 0.8229 0.8255 1.6979 0.7992 0.7633 1.6280 0.8075 0.7746 1.5993 0.8144 0.8164 1.6604 0.8033 0.8087 1.6871 0.7651 0.8063 1.6897 0.7889 0.7643 1.6973 0.7916 0.7640 1.5998 0.8200 0.8092 0.8193 0.8004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1695 0.1563 0.6128 0.6445 0.7650 0.6813 0.1492 0.7653 0.6291 0.1275 0.1165 0.6662 0.1794 0.6760 0.1628 0.1365 0.6675 0.1697 0.1383 0.6918 0.1257 0.6684 0.7758 0.1518 0.1406 0.6746 0.6730 0.1917 0.1497 0.6262 0.7614 0.1318 0.1390 0.6748 0.7757 0.6854 0.6833 0.1854 0.1328 0.6283 0.6673 0.1652 0.7633 0.6169 0.1166 0.1515 0.6264 0.7612 0.6210 0.7624 0.7037 0.7042 0 29 0 35 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 10 34 11 12 12 34 13 14 13 15 13 18 14 37 16 17 16 18 16 42 17 22 19 20 19 21 19 23 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020202898 -1144.219909092832 -0.92126 -0.50099 -1.42225 -1.37194 -0.09107 -1.46301 -2.29306 -0.26656 -2.55962 3.27335 8.32020 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5737,-.5251,1.2811;-.539,3.4778,-.27;2.6714,1.6421,1.7332;3.6272,.1514,-1.1398;4.3464,.3966,-1.7297;1.7648,2.0972,-1.085;1.8605,2.2945,-.1271;2.9679,.8871,-1.1914;.9727,1.5248,-1.1471;-1.3509,3.4588,.2481;-1.1078,2.9391,1.0438;2.1584,2.4678,1.6194;1.2698,2.2684,1.9675;-2.2984,-3.3582,-1.3562;-1.4959,-2.9308,-1.7226;-1.9965,-4.2214,-1.0584;-2.7963,-1.9236,.9455;-3.4264,-1.2309,.6541;-2.6216,-2.4513,.1371;-2.7365,1.7052,-1.2299;-2.3082,2.4056,-.6763;-3.0401,2.1494,-2.0281;-4.522,.0376,.0372;-3.9153,.6649,-.4065;-4.9572,-.4238,-.6859;2.4141,-2.3471,-1.0141;2.855,-1.4898,-1.1724;1.5751,-2.2979,-1.5123;-.3514,.3242,-1.2521;-.3998,.025,-.3093;-1.2076,.7763,-1.4013;1.723,-1.9149,1.5247;1.769,-2.7383,2.0207;1.9678,-2.144,.5897;-.4783,1.903,2.3253;-.5639,.9658,2.0217;-.8208,1.9326,3.2239;-.0523,-2.0994,-2.2889;-.2013,-1.1655,-1.9922;-.0006,-2.0612,-3.2496;3.6841,.1303,1.698;3.8437,.156,.7379;-1.3883,-1.0908,1.208;3.0289,-.5837,1.7915;.1997,-1.1135,1.4314; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.6046790327 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 2.994e-02 Time for diagonalization 0.015 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5737,-.5251,1.2811;-.539,3.4778,-.27;2.6714,1.6421,1.7332;3.6272,.1514,-1.1398;4.3464,.3966,-1.7297;1.7648,2.0972,-1.085;1.8605,2.2945,-.1271;2.9679,.8871,-1.1914;.9727,1.5248,-1.1471;-1.3509,3.4588,.2481;-1.1078,2.9391,1.0438;2.1584,2.4678,1.6194;1.2698,2.2684,1.9675;-2.2984,-3.3582,-1.3562;-1.4959,-2.9308,-1.7226;-1.9965,-4.2214,-1.0584;-2.7963,-1.9236,.9455;-3.4264,-1.2309,.6541;-2.6216,-2.4513,.1371;-2.7365,1.7052,-1.2299;-2.3082,2.4056,-.6763;-3.0401,2.1494,-2.0281;-4.522,.0376,.0372;-3.9153,.6649,-.4065;-4.9572,-.4238,-.6859;2.4141,-2.3471,-1.0141;2.855,-1.4898,-1.1724;1.5751,-2.2979,-1.5123;-.3514,.3242,-1.2521;-.3998,.025,-.3093;-1.2076,.7763,-1.4013;1.723,-1.9149,1.5247;1.769,-2.7383,2.0207;1.9678,-2.144,.5897;-.4783,1.903,2.3253;-.5639,.9658,2.0217;-.8208,1.9326,3.2239;-.0523,-2.0994,-2.2889;-.2013,-1.1655,-1.9922;-.0006,-2.0612,-3.2496;3.6841,.1303,1.698;3.8437,.156,.7379;-1.3883,-1.0908,1.208;3.0289,-.5837,1.7915;.1997,-1.1135,1.4314; 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 3199 GEPOL Volume 1707.4865 GEPOL Surface-area 1315.6417 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34447098 1447.60467903 -2591.94915001 -4464.94489305 1872.99574304 -0.10578835 -2281.45330292 1137.10883194 2.00636319 75.000081413279 75.000081413279 150.000162826558 -75.169149517116 -6.716028571700 -81.885178088816 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020200506 -1144.219923189052 -0.90401 -0.49854 -1.40255 -1.37422 -0.09159 -1.46581 -2.28573 -0.26620 -2.55193 3.26008 8.28646 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5737,-.5251,1.2811;-.539,3.4778,-.27;2.6714,1.6421,1.7332;3.6272,.1514,-1.1398;4.3464,.3966,-1.7297;1.7648,2.0972,-1.085;1.8605,2.2945,-.1271;2.9679,.8871,-1.1914;.9727,1.5248,-1.1471;-1.3509,3.4588,.2481;-1.1078,2.9391,1.0438;2.1584,2.4678,1.6194;1.2698,2.2684,1.9675;-2.2984,-3.3582,-1.3562;-1.4959,-2.9308,-1.7226;-1.9965,-4.2214,-1.0584;-2.7963,-1.9236,.9455;-3.4264,-1.2309,.6541;-2.6216,-2.4513,.1371;-2.7365,1.7052,-1.2299;-2.3082,2.4056,-.6763;-3.0401,2.1494,-2.0281;-4.522,.0376,.0372;-3.9153,.6649,-.4065;-4.9572,-.4238,-.6859;2.4141,-2.3471,-1.0141;2.855,-1.4898,-1.1724;1.5751,-2.2979,-1.5123;-.3514,.3242,-1.2521;-.3998,.025,-.3093;-1.2076,.7763,-1.4013;1.723,-1.9149,1.5247;1.769,-2.7383,2.0207;1.9678,-2.144,.5897;-.4783,1.903,2.3253;-.5639,.9658,2.0217;-.8208,1.9326,3.2239;-.0523,-2.0994,-2.2889;-.2013,-1.1655,-1.9922;-.0006,-2.0612,-3.2496;3.6841,.1303,1.698;3.8437,.156,.7379;-1.3883,-1.0908,1.208;3.0289,-.5837,1.7915;.1997,-1.1135,1.4314; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.6046790327 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 2.994e-02 Time for diagonalization 0.015 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 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.5737,-.5251,1.2811;-.539,3.4778,-.27;2.6714,1.6421,1.7332;3.6272,.1514,-1.1398;4.3464,.3966,-1.7297;1.7648,2.0972,-1.085;1.8605,2.2945,-.1271;2.9679,.8871,-1.1914;.9727,1.5248,-1.1471;-1.3509,3.4588,.2481;-1.1078,2.9391,1.0438;2.1584,2.4678,1.6194;1.2698,2.2684,1.9675;-2.2984,-3.3582,-1.3562;-1.4959,-2.9308,-1.7226;-1.9965,-4.2214,-1.0584;-2.7963,-1.9236,.9455;-3.4264,-1.2309,.6541;-2.6216,-2.4513,.1371;-2.7365,1.7052,-1.2299;-2.3082,2.4056,-.6763;-3.0401,2.1494,-2.0281;-4.522,.0376,.0372;-3.9153,.6649,-.4065;-4.9572,-.4238,-.6859;2.4141,-2.3471,-1.0141;2.855,-1.4898,-1.1724;1.5751,-2.2979,-1.5123;-.3514,.3242,-1.2521;-.3998,.025,-.3093;-1.2076,.7763,-1.4013;1.723,-1.9149,1.5247;1.769,-2.7383,2.0207;1.9678,-2.144,.5897;-.4783,1.903,2.3253;-.5639,.9658,2.0217;-.8208,1.9326,3.2239;-.0523,-2.0994,-2.2889;-.2013,-1.1655,-1.9922;-.0006,-2.0612,-3.2496;3.6841,.1303,1.698;3.8437,.156,.7379;-1.3883,-1.0908,1.208;3.0289,-.5837,1.7915;.1997,-1.1135,1.4314; 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 3199 GEPOL Volume 1707.4865 GEPOL Surface-area 1315.6417 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34447972 1447.60467903 -2591.94915876 -4464.94537520 1872.99621644 -0.10578347 -2281.45358471 1137.10910498 2.00636296 75.000081418079 75.000081418079 150.000162836158 -75.169161601628 -6.716028026035 -81.885189627663 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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