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 40 41 S S C N N O O C C C C C C C 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 H H H 1 1 2 3 3 4 4 2 2 2 2 2 2 2 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 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:42nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;s3;s3;s3;/rC:4.2192,-4.0391,-2.1599;-5.7987,-1.5674,-1.2563;1.2355,4.214,2.6161;1.1975,-.1662,-1.8378;-1.9789,-3.1955,1.3986;.7836,-3.6952,1.3112;-1.4098,.5785,-1.4367;-.1438,-1.0752,.6861;1.8926,1.9953,1.6878;1.5496,.7413,1.2011;.9174,2.8922,2.1084;.2258,.34,1.1103;-.4168,2.481,2.0316;-.7491,1.2305,1.5454;-1.5345,-1.2131,.1136;-2.0354,-.319,-.8738;-2.3557,-2.2371,.5363;-3.3766,-.4771,-1.2255;-3.6495,-2.3064,.0865;-4.2246,-1.4314,-.7863;2.5185,-2.0477,-1.8388;2.9869,-3.2496,-1.4009;1.5101,-1.3237,-1.2513;2.3376,-3.7188,-.3133;.9161,-1.8023,-.1011;1.2965,-3.0906,.3655;2.9786,-1.7004,-2.6659;-4.2603,-3.046,.3968;1.6044,.065,-2.7267;.2998,.2804,-1.6046;-.978,-3.3961,1.5081;-2.6092,-3.9538,1.5909;2.6223,-4.6226,.0344;-3.7386,.1782,-1.9028;-.1684,-1.6257,1.6321;2.9385,2.279,1.7423;2.3385,.0646,.8925;-1.1935,3.1632,2.3601;-1.7945,.9432,1.5047;2.3118,4.3886,2.6152;.874,4.3334,3.6395;.7666,4.9872,2.0043; 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 5918 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f_dmso HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1018 ENuc 2655.7995929856 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 2.601e-08 Time for diagonalization 0.117 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.208 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 5918 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f_dmso HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1018 ENuc 2653.2256430656 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 2.421e-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 0.081 sec Total time needed 0.197 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 0 1 pal nproc 10 end %maxcore 10000 %scf DirectResetFreq 1 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160.6117 160.8376 161.4986 161.7559 164.4339 164.9934 165.3333 166.5200 167.1880 167.4271 167.9109 168.0083 169.4419 169.8740 175.2952 175.7683 178.5238 179.0106 182.4943 183.3804 187.0032 187.4066 187.9003 188.2662 196.1630 196.8010 197.1198 197.5711 245.2939 245.3891 248.8889 249.0601 259.8012 260.0830 550.0291 550.2028 611.6269 615.7251 622.4885 622.9277 625.2830 625.6772 626.4174 626.9437 628.4698 630.8502 631.9377 635.2974 636.7498 639.8356 645.2912 646.2705 880.5649 882.5341 888.1142 888.3045 895.3089 895.6643 1206.1521 1208.0394 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:42nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;s3;s3;s3;/rC:4.2098,-4.097,-2.1243;-5.7778,-1.5251,-1.3408;1.248,4.2581,2.6276;1.1323,-.262,-1.8831;-1.9769,-3.2234,1.2938;.8749,-3.6444,1.4371;-1.4129,.6819,-1.36;-.1443,-1.0769,.6907;1.8719,2.0408,1.6084;1.5428,.7804,1.1236;.9016,2.8934,2.1197;.2295,.3329,1.1277;-.4146,2.4318,2.1415;-.7433,1.1782,1.6578;-1.5265,-1.1917,.0908;-2.0302,-.257,-.8466;-2.3467,-2.2407,.4702;-3.3667,-.4174,-1.2201;-3.6345,-2.3026,.0051;-4.1938,-1.4007,-.8307;2.4816,-2.114,-1.8448;2.9711,-3.277,-1.3639;1.4776,-1.3833,-1.2598;2.3742,-3.7138,-.2419;.9205,-1.8225,-.0713;1.3418,-3.0735,.4439;2.8943,-1.7729,-2.7042;-4.2197,-3.0779,.2886;1.5293,-.0492,-2.785;.2651,.2179,-1.6188;-.9861,-3.3879,1.4756;-2.6122,-3.9865,1.4728;2.6897,-4.5958,.1403;-3.7328,.2643,-1.8718;-.2002,-1.6202,1.6398;2.9083,2.3636,1.586;2.3315,.1413,.7439;-1.1968,3.0688,2.5441;-1.7778,.8526,1.6907;2.3248,4.4324,2.5898;.9181,4.3935,3.6617;.7604,5.0369,2.0333; -1893.76299921 2655.79959299 -4549.56259220 -7875.25138463 3325.68879243 -0.05456268 -3781.52556690 1887.76256769 2.00317859 101.000272217604 101.000272217604 202.000544435207 -145.965075165716 -7.048359142461 -153.013434308177 Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 2.2940 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2035 GEPOL Volume 2959.2431 GEPOL Surface-area 1458.2644 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s 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 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 1006 1007 1008 1009 1010 1011 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