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:1.6152,2.2336,-.8269;-1.6052,3.3554,.4555;.2426,3.8596,1.4006;3.7807,-.8728,.4164;4.7256,-.9814,.564;3.3066,.0841,-2.0829;2.8477,.8952,-1.8154;3.6945,-.5234,-.5023;2.5844,-.5367,-2.2926;-2.5053,2.948,.4454;-3.1258,3.6758,.5494;-.0398,4.0215,.4947;.5462,3.4469,-.043;-2.8185,1.0584,-1.5643;-2.7731,1.8022,-.9324;-3.2336,.3388,-1.0499;-1.8552,-2.8784,-.4643;-1.3493,-2.5088,-1.1949;-1.218,-2.8887,.282;-2.6999,.716,2.1215;-2.6708,1.5498,1.6141;-3.1141,.0824,1.5064;-3.6633,-.9865,.1118;-4.534,-1.3935,.0686;-3.0145,-1.7047,-.0906;2.1521,-3.0984,-.0875;2.786,-2.4007,.168;1.755,-2.754,-.9093;-.2812,.256,-1.0944;-1.1998,.5328,-1.3295;-.2851,.1059,-.1205;.0434,-2.7647,1.4843;.0603,-3.3801,2.224;.87,-2.9311,.9577;-.1443,-.0394,1.6158;-.0961,-1.0131,1.7007;-1.0547,.2229,1.8901;1.1015,-1.6946,-2.2662;.4948,-1.0224,-1.8719;.6857,-1.9711,-3.0887;2.3536,1.2137,1.6407;1.4768,.8038,1.7603;.9015,1.5872,-1.0183;2.9146,.4863,1.3131;1.9608,1.9289,.0421; 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 1467.7968549030 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.013e-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 0.016 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.6152,2.2336,-.8269;-1.6052,3.3554,.4555;.2426,3.8596,1.4006;3.7807,-.8728,.4164;4.7256,-.9814,.564;3.3066,.0841,-2.0829;2.8477,.8952,-1.8154;3.6945,-.5234,-.5023;2.5844,-.5367,-2.2926;-2.5053,2.948,.4454;-3.1258,3.6758,.5494;-.0398,4.0215,.4947;.5462,3.4469,-.043;-2.8185,1.0584,-1.5643;-2.7731,1.8022,-.9324;-3.2336,.3388,-1.0499;-1.8552,-2.8784,-.4643;-1.3493,-2.5088,-1.1949;-1.218,-2.8887,.282;-2.6999,.716,2.1215;-2.6708,1.5498,1.6141;-3.1141,.0824,1.5064;-3.6633,-.9865,.1118;-4.534,-1.3935,.0686;-3.0145,-1.7047,-.0906;2.1521,-3.0984,-.0875;2.786,-2.4007,.168;1.755,-2.754,-.9093;-.2812,.256,-1.0944;-1.1998,.5328,-1.3295;-.2851,.1059,-.1205;.0434,-2.7647,1.4843;.0603,-3.3801,2.224;.87,-2.9311,.9577;-.1443,-.0394,1.6158;-.0961,-1.0131,1.7007;-1.0547,.2229,1.8901;1.1015,-1.6946,-2.2662;.4948,-1.0224,-1.8719;.6857,-1.9711,-3.0887;2.3536,1.2137,1.6407;1.4768,.8038,1.7603;.9015,1.5872,-1.0183;2.9146,.4863,1.3131;1.9608,1.9289,.0421; 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 1715.6284 GEPOL Surface-area 1311.0184 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34886256 1467.79685490 -2612.14571747 -4504.69683672 1892.55111925 -0.09780002 -2281.42047861 1137.07161605 2.00639999 74.999848608336 74.999848608336 149.999697216671 -75.159292769012 -6.714876139987 -81.874168908999 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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3.6346 4.1800 4.4238 4.7254 5.2455 5.4978 5.6366 6.2612 6.4837 6.5381 7.0875 7.3203 7.8193 8.1471 8.4685 8.5952 8.7284 9.0406 9.0866 9.2782 9.3822 9.6277 9.6989 9.8293 9.9542 10.0245 10.1858 10.3100 21.7381 22.1257 22.3317 22.5739 22.6378 22.8555 23.1708 23.3569 23.6540 23.9470 24.0832 24.2230 24.5692 24.6865 24.8162 25.0357 25.2129 25.3958 25.4395 25.6426 25.7255 25.9332 26.2506 26.6788 26.9869 27.0637 27.2804 27.3492 27.5361 27.7858 28.1132 28.1679 28.2281 28.7167 28.8492 29.1542 29.4856 29.7488 30.0637 30.1581 30.3785 30.5935 30.7370 30.9016 31.0467 31.5012 31.6108 31.8354 31.9329 32.2307 32.3453 32.4145 32.9284 33.0038 33.1147 33.2796 33.3300 33.5956 34.0970 34.2768 34.5406 34.9922 35.3225 35.8455 36.5081 36.9248 37.7282 37.9953 38.6908 39.0111 39.3982 39.7923 40.1567 40.3131 41.2889 46.4575 47.3838 47.7906 47.8936 47.9509 48.0781 48.1827 48.1925 48.2539 48.3444 48.3630 48.4275 48.4403 48.4857 48.5019 48.5270 48.5433 48.5837 48.5911 48.6915 48.7081 48.7263 48.7384 48.7770 48.8664 48.8792 48.9176 48.9402 48.9467 48.9567 49.0242 49.0732 49.2276 49.2586 49.3058 49.4086 49.4841 49.7275 49.9718 50.3690 50.5357 50.6689 51.4269 51.8034 52.1623 52.6564 52.8699 53.2199 53.4251 53.8787 54.0410 54.3071 54.4789 54.5262 54.7652 55.1331 55.4644 55.6008 55.8447 56.6084 67.6065 68.0436 68.2013 68.7308 69.1137 69.4062 69.5181 69.7578 69.8368 70.0119 70.1991 70.6799 70.8670 71.9592 72.8490 73.5346 74.0079 74.2203 74.3971 74.6178 74.7111 74.7633 74.9098 75.1488 75.2702 75.4471 75.7201 76.1234 76.4035 76.4603 686.9729 688.0952 688.8630 691.1254 691.8571 692.5309 693.7508 694.2522 694.9050 695.2762 696.0315 696.1193 696.2025 696.4244 697.9095 -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 -0.935752 0.471719 0.460802 -0.895092 0.468989 -0.920035 0.445552 0.465274 0.454931 -0.899532 0.467913 -0.908126 0.458158 -0.944620 0.455020 0.453372 -0.913881 0.451624 0.466616 -0.942974 0.454699 0.453361 -0.901991 0.467649 0.472163 -0.938155 0.455293 0.456689 -0.942266 0.460330 0.460526 -0.901232 0.471765 0.474349 -0.939734 0.466280 0.460167 -0.903048 0.481560 0.468249 -0.945031 0.454081 0.456489 0.450385 0.447466 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 8.9358 0.5283 0.5392 8.8951 0.5310 8.9200 0.5544 0.5347 0.5451 8.8995 0.5321 8.9081 0.5418 8.9446 0.5450 0.5466 8.9139 0.5484 0.5334 8.9430 0.5453 0.5466 8.9020 0.5324 0.5278 8.9382 0.5447 0.5433 8.9423 0.5397 0.5395 8.9012 0.5282 0.5257 8.9397 0.5337 0.5398 8.9030 0.5184 0.5318 8.9450 0.5459 0.5435 0.5496 0.5525 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 -0.9358 0.4717 0.4608 -0.8951 0.4690 -0.9200 0.4456 0.4653 0.4549 -0.8995 0.4679 -0.9081 0.4582 -0.9446 0.4550 0.4534 -0.9139 0.4516 0.4666 -0.9430 0.4547 0.4534 -0.9020 0.4676 0.4722 -0.9382 0.4553 0.4567 -0.9423 0.4603 0.4605 -0.9012 0.4718 0.4743 -0.9397 0.4663 0.4602 -0.9030 0.4816 0.4682 -0.9450 0.4541 0.4565 0.4504 0.4475 1.6377 0.8035 0.7725 1.6904 0.7651 1.6240 0.8192 0.8088 0.8147 1.6856 0.7654 1.6379 0.8180 1.6043 0.8158 0.8178 1.6326 0.7917 0.8068 1.6033 0.8155 0.8169 1.6818 0.7662 0.8023 1.6109 0.8155 0.8127 1.6452 0.8210 0.8151 1.6908 0.7630 0.8002 1.6444 0.8041 0.8183 1.6839 0.7897 0.7664 1.5958 0.8161 0.8163 0.8198 0.8290 1.6377 0.8035 0.7725 1.6904 0.7651 1.6240 0.8192 0.8088 0.8147 1.6856 0.7654 1.6379 0.8180 1.6043 0.8158 0.8178 1.6326 0.7917 0.8068 1.6033 0.8155 0.8169 1.6818 0.7662 0.8023 1.6109 0.8155 0.8127 1.6452 0.8210 0.8151 1.6908 0.7630 0.8002 1.6444 0.8041 0.8183 1.6839 0.7897 0.7664 1.5958 0.8161 0.8163 0.8198 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1517 0.6686 0.6656 0.6328 0.1684 0.7716 0.7639 0.6365 0.1277 0.1245 0.7201 0.1680 0.6945 0.1195 0.7639 0.1256 0.1244 0.6649 0.6882 0.6874 0.1830 0.1286 0.7641 0.6629 0.1688 0.1428 0.6903 0.6945 0.1743 0.1203 0.7641 0.6303 0.6888 0.6923 0.1842 0.1201 0.6359 0.6420 0.1531 0.1428 0.1635 0.7600 0.6128 0.1349 0.6649 0.6410 0.1186 0.6275 0.7636 0.6957 0.6955 0.1593 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 43 5 6 5 7 5 8 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.021200635 -1144.221475456387 -1.18115 -0.13157 -1.31272 -1.43917 -0.37253 -1.81170 0.29065 -0.00321 0.28744 2.25568 5.73349 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:1.6117,2.2361,-.8242;-1.6032,3.3555,.4492;.2436,3.8723,1.3979;3.7797,-.8719,.4171;4.7244,-.9802,.566;3.3077,.0857,-2.0819;2.8444,.894,-1.8125;3.6948,-.5204,-.5011;2.5882,-.5374,-2.2938;-2.5032,2.9471,.4475;-3.1242,3.6749,.5483;-.0419,4.0247,.4912;.5417,3.4443,-.0419;-2.819,1.0577,-1.5633;-2.771,1.8022,-.9322;-3.2368,.34,-1.0479;-1.8558,-2.8784,-.4663;-1.3527,-2.5035,-1.1968;-1.2163,-2.8917,.2785;-2.6981,.7156,2.1221;-2.6679,1.5499,1.6156;-3.1165,.0842,1.5074;-3.6624,-.9865,.1138;-4.5334,-1.3927,.0697;-3.0138,-1.705,-.0896;2.1525,-3.0978,-.0883;2.7849,-2.4004,.1712;1.7577,-2.7507,-.9101;-.2824,.256,-1.0923;-1.2017,.5315,-1.3265;-.2847,.106,-.1184;.0435,-2.7655,1.4836;.059,-3.3824,2.2221;.8672,-2.9366,.9535;-.1443,-.0421,1.6175;-.0957,-1.0161,1.7006;-1.0545,.2202,1.8922;1.1022,-1.6916,-2.2684;.4944,-1.0223,-1.8693;.685,-1.9735,-3.0885;2.3509,1.2152,1.6407;1.4762,.801,1.7616;.9078,1.5821,-1.0255;2.915,.4894,1.3145;1.9649,1.922,.0382; 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 1467.8406400120 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.014e-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:1.6117,2.2361,-.8242;-1.6032,3.3555,.4492;.2436,3.8723,1.3979;3.7797,-.8719,.4171;4.7244,-.9802,.566;3.3077,.0857,-2.0819;2.8444,.894,-1.8125;3.6948,-.5204,-.5011;2.5882,-.5374,-2.2938;-2.5032,2.9471,.4475;-3.1242,3.6749,.5483;-.0419,4.0247,.4912;.5417,3.4443,-.0419;-2.819,1.0577,-1.5633;-2.771,1.8022,-.9322;-3.2368,.34,-1.0479;-1.8558,-2.8784,-.4663;-1.3527,-2.5035,-1.1968;-1.2163,-2.8917,.2785;-2.6981,.7156,2.1221;-2.6679,1.5499,1.6156;-3.1165,.0842,1.5074;-3.6624,-.9865,.1138;-4.5334,-1.3927,.0697;-3.0138,-1.705,-.0896;2.1525,-3.0978,-.0883;2.7849,-2.4004,.1712;1.7577,-2.7507,-.9101;-.2824,.256,-1.0923;-1.2017,.5315,-1.3265;-.2847,.106,-.1184;.0435,-2.7655,1.4836;.059,-3.3824,2.2221;.8672,-2.9366,.9535;-.1443,-.0421,1.6175;-.0957,-1.0161,1.7006;-1.0545,.2202,1.8922;1.1022,-1.6916,-2.2684;.4944,-1.0223,-1.8693;.685,-1.9735,-3.0885;2.3509,1.2152,1.6407;1.4762,.801,1.7616;.9078,1.5821,-1.0255;2.915,.4894,1.3145;1.9649,1.922,.0382; 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 1715.3347 GEPOL Surface-area 1310.8553 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34890018 1467.84064001 -2612.18954019 -4504.79723622 1892.60769603 -0.09780196 -2281.41623549 1137.06733531 2.00640381 74.999831686346 74.999831686346 149.999663372692 -75.158838447878 -6.714915111124 -81.873753559002 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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1.0000 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 -0.9358 0.4718 0.4607 -0.8951 0.4689 -0.9197 0.4454 0.4652 0.4551 -0.8997 0.4678 -0.9085 0.4585 -0.9445 0.4550 0.4534 -0.9138 0.4517 0.4666 -0.9431 0.4548 0.4534 -0.9020 0.4676 0.4721 -0.9381 0.4553 0.4566 -0.9425 0.4603 0.4604 -0.9012 0.4718 0.4744 -0.9400 0.4663 0.4602 -0.9032 0.4816 0.4683 -0.9449 0.4541 0.4567 0.4504 0.4476 1.6376 0.8034 0.7726 1.6903 0.7652 1.6244 0.8192 0.8088 0.8145 1.6854 0.7655 1.6376 0.8178 1.6045 0.8158 0.8177 1.6329 0.7915 0.8069 1.6032 0.8155 0.8168 1.6818 0.7662 0.8024 1.6110 0.8154 0.8129 1.6449 0.8211 0.8152 1.6910 0.7630 0.8000 1.6442 0.8041 0.8183 1.6835 0.7897 0.7664 1.5960 0.8161 0.8161 0.8196 0.8288 1.6376 0.8034 0.7726 1.6903 0.7652 1.6244 0.8192 0.8088 0.8145 1.6854 0.7655 1.6376 0.8178 1.6045 0.8158 0.8177 1.6329 0.7915 0.8069 1.6032 0.8155 0.8168 1.6818 0.7662 0.8024 1.6110 0.8154 0.8129 1.6449 0.8211 0.8152 1.6910 0.7630 0.8000 1.6442 0.8041 0.8183 1.6835 0.7897 0.7664 1.5960 0.8161 0.8161 0.8196 0.8288 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1522 0.6687 0.6653 0.6322 0.1689 0.7718 0.7639 0.6366 0.1276 0.1244 0.7202 0.1680 0.6945 0.1194 0.7640 0.1257 0.1246 0.6642 0.6882 0.6874 0.1833 0.1286 0.7640 0.6630 0.1690 0.1428 0.6902 0.6945 0.1744 0.1203 0.7641 0.6302 0.6889 0.6924 0.1842 0.1202 0.6357 0.6420 0.1531 0.1425 0.1637 0.7600 0.6126 0.1352 0.6646 0.6408 0.1188 0.6273 0.7635 0.6957 0.6956 0.1595 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 43 5 6 5 7 5 8 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.021201100 -1144.221495838288 -1.17013 -0.12941 -1.29954 -1.45849 -0.37398 -1.83247 0.27845 -0.00406 0.27438 2.26319 5.75256 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:1.6137,2.2322,-.8261;-1.6011,3.3569,.451;.2445,3.8799,1.3928;3.7794,-.8714,.4181;4.7242,-.9791,.5673;3.3084,.0852,-2.0811;2.8466,.8947,-1.8125;3.6946,-.5209,-.5004;2.5875,-.5359,-2.2936;-2.5005,2.9468,.4469;-3.1231,3.6733,.5476;-.0411,4.0256,.4849;.5438,3.4427,-.0443;-2.8187,1.0569,-1.5626;-2.7712,1.8015,-.9314;-3.2368,.3393,-1.0474;-1.8565,-2.878,-.4684;-1.3544,-2.5009,-1.1986;-1.2169,-2.8916,.2762;-2.6971,.7161,2.1228;-2.6663,1.5497,1.615;-3.1148,.0838,1.5084;-3.6621,-.9864,.1153;-4.5333,-1.392,.0712;-3.0139,-1.7053,-.0887;2.1524,-3.0979,-.0886;2.7854,-2.401,.1707;1.7581,-2.7501,-.9104;-.2828,.2544,-1.0909;-1.2022,.5299,-1.325;-.2848,.1046,-.1169;.0427,-2.7674,1.4817;.0586,-3.3853,2.2195;.8685,-2.9344,.9538;-.1443,-.0448,1.619;-.0964,-1.0191,1.7011;-1.0544,.2183,1.8934;1.1019,-1.6911,-2.2687;.4947,-1.0206,-1.8707;.6862,-1.9755,-3.0888;2.35,1.215,1.6408;1.4749,.8014,1.7613;.9021,1.5849,-1.0203;2.9135,.4886,1.315;1.9591,1.9277,.0426; 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 1467.9367924832 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.013e-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:1.6137,2.2322,-.8261;-1.6011,3.3569,.451;.2445,3.8799,1.3928;3.7794,-.8714,.4181;4.7242,-.9791,.5673;3.3084,.0852,-2.0811;2.8466,.8947,-1.8125;3.6946,-.5209,-.5004;2.5875,-.5359,-2.2936;-2.5005,2.9468,.4469;-3.1231,3.6733,.5476;-.0411,4.0256,.4849;.5438,3.4427,-.0443;-2.8187,1.0569,-1.5626;-2.7712,1.8015,-.9314;-3.2368,.3393,-1.0474;-1.8565,-2.878,-.4684;-1.3544,-2.5009,-1.1986;-1.2169,-2.8916,.2762;-2.6971,.7161,2.1228;-2.6663,1.5497,1.615;-3.1148,.0838,1.5084;-3.6621,-.9864,.1153;-4.5333,-1.392,.0712;-3.0139,-1.7053,-.0887;2.1524,-3.0979,-.0886;2.7854,-2.401,.1707;1.7581,-2.7501,-.9104;-.2828,.2544,-1.0909;-1.2022,.5299,-1.325;-.2848,.1046,-.1169;.0427,-2.7674,1.4817;.0586,-3.3853,2.2195;.8685,-2.9344,.9538;-.1443,-.0448,1.619;-.0964,-1.0191,1.7011;-1.0544,.2183,1.8934;1.1019,-1.6911,-2.2687;.4947,-1.0206,-1.8707;.6862,-1.9755,-3.0888;2.35,1.215,1.6408;1.4749,.8014,1.7613;.9021,1.5849,-1.0203;2.9135,.4886,1.315;1.9591,1.9277,.0426; 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 3201 GEPOL Volume 1715.2425 GEPOL Surface-area 1310.6800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34896241 1467.93679248 -2612.28575490 -4504.99699829 1892.71124340 -0.09773394 -2281.41664988 1137.06768747 2.00640355 74.999840455145 74.999840455145 149.999680910291 -75.158867597613 -6.714976019034 -81.873843616647 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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1.0000 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 -0.9358 0.4719 0.4609 -0.8952 0.4689 -0.9200 0.4456 0.4652 0.4550 -0.8999 0.4678 -0.9082 0.4583 -0.9445 0.4550 0.4534 -0.9138 0.4517 0.4666 -0.9431 0.4548 0.4534 -0.9020 0.4676 0.4721 -0.9380 0.4553 0.4565 -0.9425 0.4603 0.4605 -0.9012 0.4718 0.4745 -0.9400 0.4664 0.4602 -0.9034 0.4817 0.4683 -0.9449 0.4541 0.4567 0.4504 0.4477 1.6378 0.8033 0.7724 1.6902 0.7652 1.6242 0.8191 0.8089 0.8146 1.6853 0.7655 1.6379 0.8179 1.6045 0.8158 0.8177 1.6328 0.7916 0.8068 1.6032 0.8155 0.8168 1.6818 0.7662 0.8024 1.6112 0.8154 0.8130 1.6450 0.8210 0.8152 1.6910 0.7629 0.8000 1.6441 0.8040 0.8183 1.6832 0.7896 0.7664 1.5960 0.8161 0.8161 0.8197 0.8288 1.6378 0.8033 0.7724 1.6902 0.7652 1.6242 0.8191 0.8089 0.8146 1.6853 0.7655 1.6379 0.8179 1.6045 0.8158 0.8177 1.6328 0.7916 0.8068 1.6032 0.8155 0.8168 1.6818 0.7662 0.8024 1.6112 0.8154 0.8130 1.6450 0.8210 0.8152 1.6910 0.7629 0.8000 1.6441 0.8040 0.8183 1.6832 0.7896 0.7664 1.5960 0.8161 0.8161 0.8197 0.8288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1523 0.6687 0.6651 0.6319 0.1691 0.7717 0.7640 0.6365 0.1275 0.1245 0.7199 0.1681 0.6946 0.1194 0.7640 0.1258 0.1246 0.6642 0.6881 0.6874 0.1834 0.1287 0.7640 0.6629 0.1691 0.1428 0.6901 0.6944 0.1745 0.1203 0.7641 0.6301 0.6890 0.6923 0.1843 0.1203 0.6355 0.6419 0.1532 0.1426 0.1637 0.7600 0.6125 0.1354 0.6644 0.6407 0.1188 0.6270 0.7634 0.6956 0.6956 0.1597 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 43 5 6 5 7 5 8 8 37 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.021203061 -1144.221514700295 -1.18063 -0.12981 -1.31044 -1.43546 -0.37203 -1.80749 0.29248 -0.00347 0.28902 2.25118 5.72205 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:1.6137,2.2322,-.8261;-1.6011,3.3569,.451;.2445,3.8799,1.3928;3.7794,-.8714,.4181;4.7242,-.9791,.5673;3.3084,.0852,-2.0811;2.8466,.8947,-1.8125;3.6946,-.5209,-.5004;2.5875,-.5359,-2.2936;-2.5005,2.9468,.4469;-3.1231,3.6733,.5476;-.0411,4.0256,.4849;.5438,3.4427,-.0443;-2.8187,1.0569,-1.5626;-2.7712,1.8015,-.9314;-3.2368,.3393,-1.0474;-1.8565,-2.878,-.4684;-1.3544,-2.5009,-1.1986;-1.2169,-2.8916,.2762;-2.6971,.7161,2.1228;-2.6663,1.5497,1.615;-3.1148,.0838,1.5084;-3.6621,-.9864,.1153;-4.5333,-1.392,.0712;-3.0139,-1.7053,-.0887;2.1524,-3.0979,-.0886;2.7854,-2.401,.1707;1.7581,-2.7501,-.9104;-.2828,.2544,-1.0909;-1.2022,.5299,-1.325;-.2848,.1046,-.1169;.0427,-2.7674,1.4817;.0586,-3.3853,2.2195;.8685,-2.9344,.9538;-.1443,-.0448,1.619;-.0964,-1.0191,1.7011;-1.0544,.2183,1.8934;1.1019,-1.6911,-2.2687;.4947,-1.0206,-1.8707;.6862,-1.9755,-3.0888;2.35,1.215,1.6408;1.4749,.8014,1.7613;.9021,1.5849,-1.0203;2.9135,.4886,1.315;1.9591,1.9277,.0426; 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 1467.9367924832 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.013e-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 0.015 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:1.6137,2.2322,-.8261;-1.6011,3.3569,.451;.2445,3.8799,1.3928;3.7794,-.8714,.4181;4.7242,-.9791,.5673;3.3084,.0852,-2.0811;2.8466,.8947,-1.8125;3.6946,-.5209,-.5004;2.5875,-.5359,-2.2936;-2.5005,2.9468,.4469;-3.1231,3.6733,.5476;-.0411,4.0256,.4849;.5438,3.4427,-.0443;-2.8187,1.0569,-1.5626;-2.7712,1.8015,-.9314;-3.2368,.3393,-1.0474;-1.8565,-2.878,-.4684;-1.3544,-2.5009,-1.1986;-1.2169,-2.8916,.2762;-2.6971,.7161,2.1228;-2.6663,1.5497,1.615;-3.1148,.0838,1.5084;-3.6621,-.9864,.1153;-4.5333,-1.392,.0712;-3.0139,-1.7053,-.0887;2.1524,-3.0979,-.0886;2.7854,-2.401,.1707;1.7581,-2.7501,-.9104;-.2828,.2544,-1.0909;-1.2022,.5299,-1.325;-.2848,.1046,-.1169;.0427,-2.7674,1.4817;.0586,-3.3853,2.2195;.8685,-2.9344,.9538;-.1443,-.0448,1.619;-.0964,-1.0191,1.7011;-1.0544,.2183,1.8934;1.1019,-1.6911,-2.2687;.4947,-1.0206,-1.8707;.6862,-1.9755,-3.0888;2.35,1.215,1.6408;1.4749,.8014,1.7613;.9021,1.5849,-1.0203;2.9135,.4886,1.315;1.9591,1.9277,.0426; 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 3201 GEPOL Volume 1715.2425 GEPOL Surface-area 1310.6800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34896259 1467.93679248 -2612.28575507 -4504.99713495 1892.71137988 -0.09773418 -2281.41673601 1137.06777342 2.00640348 74.999840456119 74.999840456119 149.999680912239 -75.158869353398 -6.714976271426 -81.873845624825 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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