Orca 5.0.4 RELEASE 1 2 3 4 5 15s10p3d1f 12s7p2d1f 12s7p2d1f 12s7p2d1f 5s1p 6s6p2d1f 6s4p2d1f 6s4p2d1f 6s4p2d1f 3s1p 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 S S C N N O O C C C C C O C C C N N C N C C N C C H H H H H H H H H H H H H O H 1 1 2 3 3 4 4 2 2 2 2 2 4 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,39,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4,21.1,22.1,23.1,25.1,26.1/rA:40nS1S1C3N4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;s3;s3;/rC:3.5807,-1.9474,-4.2653;-5.5557,.5726,-1.1234;-.0253,.4727,4.6866;.3238,-3.896,-1.0194;-.9141,1.5245,.4291;1.21,.8021,-.9983;-2.1881,-2.9497,-.6942;-.1137,-1.394,.4096;1.8423,.1338,3.1641;1.8459,-.4125,1.8445;.5588,.1115,3.5829;.5616,-.7274,1.5614;-.2413,-.4173,2.6154;-1.4449,-.8124,.0016;-2.4138,-1.7522,-.5144;-1.8217,.4802,.0369;-3.6494,-1.2463,-.8218;-3.0606,.8956,-.311;-4.0408,.0524,-.7367;1.8374,-2.8214,-2.4783;2.5361,-1.7755,-3.0035;1.0132,-2.6951,-1.4164;2.2771,-.5859,-2.4001;.7965,-1.5266,-.7793;1.4132,-.3569,-1.3589;.3783,-4.6315,-1.7298;-.6987,-3.6516,-.8547;.0312,1.3154,-.0191;-1.2235,2.4466,.1034;-.3622,-2.3975,.769;2.6914,.5,3.72;2.6994,-.5463,1.1984;2.7327,.2328,-2.7902;1.9616,-3.7275,-2.9188;-3.2988,1.8806,-.2481;-4.3372,-1.9119,-1.1582;-.8135,1.5724,1.4505;.7147,-4.2761,-.1479;.5093,.9278,5.8183;-1.1325,.3953,5.0148; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5868 RIJ-COSX (HFX calculated with COS-X)) on IntName 3l-f-cation_water HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 1006 ENuc 2732.9641663543 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.208e-08 Time for diagonalization 0.107 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.188 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5868 RIJ-COSX (HFX calculated with COS-X)) on IntName 3l-f-cation_water HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 1006 ENuc 2732.6903884109 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.206e-08 Time for diagonalization 0.110 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.082 sec Total time needed 0.198 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 2 1 pal nproc 12 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 cpcm SMD true SMDSolvent "water" geom EnforceStrictConvergence true 380.3175999999999 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36.5225 36.6279 36.7723 36.8940 37.0652 37.1691 37.3132 37.4577 37.6739 37.8929 38.0391 38.1831 38.4781 38.7089 39.0961 39.5563 39.8557 39.8982 39.9987 40.2699 40.4986 40.5991 40.9157 41.0561 41.2312 41.4500 41.5857 41.6745 41.6988 41.9865 42.0154 42.1501 42.2642 42.4935 42.5249 42.7884 42.8258 42.9725 43.0868 43.1152 43.3987 43.5666 43.7692 43.9224 44.1249 44.3131 44.5964 44.8236 44.8936 44.9670 45.1223 45.2172 45.2968 45.4321 45.5020 45.6322 45.6998 45.8170 45.8647 46.0315 46.1283 46.2412 46.4136 46.5427 46.6113 46.6799 46.7228 46.8707 47.0630 47.2203 47.4174 47.4882 47.7296 47.7441 47.9212 48.2506 48.4332 48.4582 48.6983 48.7424 49.0507 49.2241 49.3666 49.4399 49.6410 49.7237 49.9297 50.0455 50.2936 50.6067 50.8698 51.0432 51.1400 51.4285 51.6081 51.8181 51.9924 52.0495 52.5975 52.7269 52.7561 52.8804 53.0089 53.0828 53.1997 53.3753 53.6746 53.7287 54.1727 54.3143 54.4059 54.6647 54.9163 55.2362 55.4864 55.7444 55.8530 55.9552 56.0788 56.2210 56.4581 56.7206 56.7421 56.8654 56.9860 57.4986 57.6714 57.8579 58.0572 58.1275 58.4998 58.7231 58.9157 58.9868 59.1681 59.6319 59.7851 60.0554 60.1815 60.4864 60.6337 60.7240 61.0793 61.2621 61.5006 61.6022 61.9073 62.1070 62.5205 62.6506 62.7368 62.8575 63.0380 63.3880 63.6681 63.9097 64.0210 64.2394 64.6561 64.6665 64.8675 64.9886 65.2886 65.5084 66.0316 66.0795 66.2884 66.5286 66.6600 66.7681 67.3379 67.9852 68.0537 68.3458 68.5676 68.6620 69.1841 69.3274 69.6172 70.0462 70.2254 70.4883 70.6605 70.7307 71.0028 71.2566 71.3578 71.5290 71.8556 72.0378 72.2787 72.6248 72.8130 72.9380 73.3473 73.6084 73.7563 73.7903 73.9334 74.4858 74.5704 74.8511 75.0793 75.2963 75.3871 75.5113 75.8920 75.9973 76.1446 76.2834 76.7152 76.9703 77.0692 77.1645 77.3911 77.6985 77.8648 77.9732 78.0481 78.2032 78.7025 78.7755 79.0092 79.1574 79.6071 79.7351 80.0052 80.0088 80.1938 80.3277 80.5830 80.6760 81.0114 81.2919 81.4191 81.5934 81.6974 81.7727 81.9193 82.2264 82.3260 82.5654 82.7316 82.8484 83.0704 83.2008 83.3593 83.5014 83.6276 83.8299 83.9970 84.2313 84.4051 84.5306 84.6156 84.7235 84.8101 85.1013 85.2637 85.3940 85.7736 85.8712 86.0804 86.1665 86.3476 86.5684 86.8549 86.9976 87.0720 87.1211 87.5925 87.6527 87.7485 87.8113 88.0407 88.2047 88.5750 88.7797 88.8207 89.0620 89.1938 89.2258 89.5264 89.6872 89.9145 90.1065 90.3608 90.4032 90.5706 90.8207 90.8696 91.0222 91.1098 91.5161 91.7466 91.8039 92.0160 92.2703 92.4547 92.5169 92.7508 92.9534 92.9797 93.0327 93.2219 93.5935 93.6583 93.9419 94.0367 94.4242 94.6930 94.8571 94.9267 95.0479 95.5471 95.7437 95.8949 96.0120 96.1675 96.3560 96.7494 96.8033 97.2727 97.5787 97.6226 98.2920 98.5340 98.7952 98.9077 99.3994 99.5785 99.7393 100.1804 100.6640 100.8505 101.1548 101.4759 101.5372 101.7740 102.2141 102.4508 102.6477 102.8131 103.1172 103.4976 103.8239 104.2344 104.5276 104.9929 105.1990 105.7445 105.8807 106.0720 106.4937 106.7611 107.4621 107.6677 108.0733 108.3895 108.5606 109.1283 109.9937 110.2339 110.6382 110.9667 111.1006 111.2181 111.9260 112.4562 112.7060 112.9213 113.3488 113.4281 114.0086 114.2184 114.4688 114.7891 115.6275 116.0202 116.7932 117.3696 117.3913 117.6879 117.9031 118.0597 118.9404 119.0203 119.2044 119.4822 120.0192 120.2651 120.4862 121.3300 121.6827 122.2443 122.9704 123.0334 123.2572 123.5179 123.7015 123.7956 124.2006 124.5596 125.1015 125.1220 125.9842 126.2219 126.9612 127.0694 127.2657 128.0414 128.6102 128.7689 129.2471 129.5862 129.9273 130.8496 130.9634 131.0745 131.4029 131.6068 132.2010 132.4459 133.0869 133.2738 133.4907 133.7786 133.9333 134.1133 134.4749 135.0580 135.3141 135.7175 135.9470 136.1881 136.2232 136.6705 136.8572 137.2453 137.4031 137.5984 137.8167 138.5993 139.1507 139.4519 139.6619 140.0981 140.2025 140.3631 140.5141 140.8659 140.9344 141.3415 141.7311 141.8941 142.2671 142.5007 142.7634 142.8205 143.2482 143.6282 143.8389 144.1823 144.2357 145.2095 145.4187 145.5938 146.0020 146.1617 146.3982 147.6690 147.6972 147.7941 148.0714 148.4140 148.7153 149.0778 149.2011 150.0508 150.9383 151.3198 151.8836 152.1329 152.6487 153.2591 153.4419 153.7471 153.9197 154.0119 155.0052 156.4493 156.6587 157.7495 158.4823 158.7210 159.0412 159.3718 160.1713 160.9808 162.0138 162.1412 162.2753 163.2033 164.0806 164.7646 165.7920 166.1376 166.6101 167.0229 167.2477 167.8293 168.4103 170.0777 172.9491 174.1152 174.4862 175.9487 176.2678 176.7542 177.7411 182.4597 182.8011 183.0451 183.3718 185.0608 186.2067 186.4329 186.5010 187.0600 187.4841 189.5300 190.8076 193.2244 195.6169 195.8782 197.5400 198.3462 200.7108 203.4936 244.7321 244.9198 248.4691 248.5640 259.4227 259.7611 549.7218 549.9975 615.9223 621.2735 622.9091 623.6060 624.5727 625.2736 627.2592 628.4047 631.4798 634.8839 635.8936 643.1281 644.1853 646.8635 878.4995 880.7782 886.8143 887.5299 894.1225 894.2822 1196.5805 1205.2672 1206.5270 1212.1054 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,39,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4,21.1,22.1,23.1,25.1,26.1/rA:40nS1S1C3N4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;s3;s3;/rC:3.5982,-1.8634,-4.2521;-5.5848,.5192,-1.0844;-.0608,.6721,4.7289;.3166,-3.881,-1.0779;-.9431,1.5231,.4221;1.2594,.8051,-.8928;-2.1906,-2.9755,-.6425;-.1184,-1.4003,.4123;1.8902,-.0075,3.1823;1.8732,-.5858,1.8963;.587,.137,3.5641;.5597,-.7597,1.5768;-.2337,-.3329,2.5712;-1.456,-.8258,.0211;-2.4242,-1.778,-.4754;-1.8411,.4652,.0448;-3.665,-1.2848,-.7784;-3.0864,.8661,-.2948;-4.065,.0121,-.7042;1.8374,-2.7731,-2.5011;2.5521,-1.7192,-2.9892;1.0065,-2.6709,-1.4425;2.3083,-.5463,-2.3466;.796,-1.5179,-.7753;1.4412,-.3407,-1.3047;.3278,-4.577,-1.8288;-.6969,-3.6405,-.8602;.0145,1.3122,.0006;-1.2509,2.4354,.0677;-.355,-2.4092,.7674;2.7542,.2785,3.7622;2.7216,-.8406,1.2806;2.7811,.2771,-2.7049;1.9534,-3.6664,-2.97;-3.332,1.85,-.2407;-4.3504,-1.9593,-1.1022;-.8625,1.5973,1.444;.7408,-4.3107,-.2457;.5402,1.1193,5.6924;-1.1633,.6539,4.6979; -1966.33317488 2732.96416635 -4699.29734123 -8074.62803734 3375.33069611 -0.43508303 -3926.16372712 1959.83055225 2.00331795 101.000076782635 101.000076782635 202.000153565270 -149.591464057418 -7.079069575166 -156.670533632584 Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 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 2131 GEPOL Volume 2624.1496 GEPOL Surface-area 1371.3713 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 2.0000 2.0000 2.0000 2.0000 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