Orca 5.0.4 RELEASE 1 2 3 4 5 6 8s4p2d 8s4p2d 8s5p2d 4s2p 7s6p5d 8s5p2d 4s2p2d 4s2p2d 4s3p2d 2s2p 6s5p4d 4s3p2d 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 C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N O O O N O O O F F F F H H 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 1 3 2 2 1 4 4 4 1 4 4 4 1 4 4 4 1 4 4 4 5 2 3 3 3 2 3 3 3 2 3 3 3 6 6 6 6 4 4 1 Sm ECP 36 Sm 1 716.5865128000002 AuxInfo=1/0/N:21,25,29,33,2,14,1,11,4,13,3,9,7,8,5,10,15,17,51,50,53,52,6,12,19,20,16,18;38,39,40,41;42,43,44,45;46,47,48,49;37/E:(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);3*(2,3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23-1,24-1,27-1,28-1;3*2.1,3-1,4-1;/rA:55nC3C3C3C3C3NC3C3C3C3C3NC3C3C3OC3ONNCHHHCHHHCHHHCHHHSmNO1OONO1OONO1OOFFFFHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s9;s10;s12;s11s13;s4;s15;s13;s17;s15;s17;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s6s12s16s18;;s38;s37s38;s37s38;;s42;s37s42;s37s42;;s46;s37s46;s37s46;s11;s1;s8;s7;s14;s2;/rC:-.4237,-.4295,-4.0623;-.5414,.9318,-4.299;-.3702,-.9526,-2.744;-.6276,1.7927,-3.1847;-.4435,.0136,-1.6917;-.5752,1.3337,-1.9285;-.2092,-2.3326,-2.3989;-.0911,-2.7379,-1.0848;-.1249,-1.7968,-.0074;-.3206,-.4125,-.3098;.0599,-2.1004,1.3662;-.3615,.5398,.6401;-.2371,.2139,1.9307;.0089,-1.1156,2.3406;-.6057,3.3023,-3.2529;.0136,3.8903,-2.3189;-.2661,1.4245,2.8355;.0657,2.5269,2.3098;-1.1927,3.9692,-4.2539;-.6165,1.3382,4.1267;-2.1522,3.3994,-5.1989;-1.6955,3.2786,-6.1999;-2.5423,2.4357,-4.8382;-3.001,4.1013,-5.2826;-1.0195,5.4189,-4.3309;-.0902,5.7112,-3.8196;-.9759,5.7077,-5.3955;-1.8788,5.9299,-3.8544;-1.2853,.1986,4.7544;-1.7852,-.432,4.0037;-.5724,-.4026,5.351;-2.0593,.597,5.4334;-.4744,2.5215,4.9746;-1.4488,3.0389,5.0722;-.1432,2.1926,5.9754;.264,3.2097,4.5374;-.4555,3.1085,-.0165;2.5259,3.2552,.0528;3.7542,3.3148,.102;1.7878,4.2473,.3864;1.9167,2.1989,-.3348;-3.3872,2.7005,-.5344;-4.5934,2.5624,-.7423;-2.6803,3.532,-1.2049;-2.7722,2.0224,.3558;-1.6246,5.7285,.9095;-2.139,6.7921,1.2639;-1.9001,4.6222,1.4902;-.7901,5.6714,-.0559;.3041,-3.3619,1.7366;-.3321,-1.2599,-5.1054;.0682,-4.0426,-.8301;-.1551,-3.2613,-3.3612;.1944,-1.3906,3.3837;-.5262,1.3018,-5.3301;/R:/0/N:21,25,29,33,2,14,1,11,4,13,3,9,7,8,5,10,15,17,51,50,53,52,19,20,6,12,38,42,46,39,43,47,16,18,40,41,44,45,48,49,37/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,30.1,31.1,32.1,41.10 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 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 2332 IntName 6_Sm_initial_frequencies HFTyp RHF Charge 0 Mult 1 NEL 306 Dim 998 ENuc 5508.4813439278 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 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 0.010000 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 800 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 5 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh UseCheapInts on CheapIntThresh 1.000e-05 CheapIntOff 1.000e-03 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 3.109e-06 Time for diagonalization 0.312 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.522 sec def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3 freq QuasiRRHO true scf 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Epsilon 80.4000 Refrac 1.3300 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N O H Sm F 2.0400 1.8600 1.8240 1.3200 2.4000 1.7640 Calculating surface done! ( 0.0s) GEPOL surface points 2891 GEPOL Volume 3950.1454 GEPOL Surface-area 1869.1324 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2335.27925109 5508.48134393 -7843.76059501 -14188.01647518 6344.25588017 -0.08780101 -4625.41653290 2290.13728181 2.01971147 153.000253240076 153.000253240076 306.000506480152 -278.540070032808 -10.533932363494 -289.074002396301 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 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67.8723 68.3316 68.6203 68.8987 69.0409 69.3793 69.6409 69.7367 70.5123 70.9254 71.3474 71.8058 71.8468 72.0677 72.5685 72.7638 73.0654 73.2954 73.4887 73.8112 73.8249 73.9582 74.1668 74.1983 74.3195 74.5212 74.7516 74.8060 74.9790 75.0850 75.3217 75.3555 75.4021 75.4927 75.7184 75.7580 75.9098 76.0437 76.2276 76.4739 76.5417 76.6280 76.7085 76.8463 77.0166 77.2519 77.4907 77.7704 77.8907 78.1727 78.2327 78.3223 78.5478 78.7652 79.1708 79.6253 79.8314 80.2557 80.4012 80.5833 80.7222 81.0799 81.3208 81.5220 81.6688 81.6965 81.7353 82.2737 82.5411 82.8706 82.8850 83.3796 83.6458 84.1909 84.2753 84.4970 84.6392 84.7673 84.8685 85.1393 85.4582 85.6953 86.3246 86.5689 86.7127 86.8522 86.8946 87.0691 87.6231 88.3191 88.5109 88.7901 89.2580 89.4278 89.7579 90.0121 90.0761 90.1406 90.2808 90.3717 90.4016 90.6970 90.8060 91.0534 91.2836 91.5547 91.6712 91.7691 91.9543 92.4030 92.7541 93.2831 93.7200 95.0002 95.4135 95.7599 96.6079 98.3601 100.6265 100.7798 103.0007 103.2476 103.7588 103.9391 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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 C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N O O O N O O O F F F F H H 0.068819 0.165296 0.040562 -0.004963 0.012207 -0.039720 0.093142 0.092776 0.040710 0.008362 0.067806 -0.043133 0.001359 0.164667 -0.048266 -0.309468 -0.015814 -0.316052 -0.198099 -0.199857 0.244807 0.026756 0.007673 0.023294 0.252227 0.004481 0.022588 0.030856 0.243397 0.009355 0.027212 0.021875 0.250259 0.030875 0.023754 0.002678 1.736131 -0.374584 -0.038150 -0.178272 -0.180135 -0.366958 -0.040897 -0.173146 -0.177531 -0.377736 -0.049477 -0.172064 -0.173016 -0.086871 -0.085221 -0.081163 -0.080783 0.045024 0.052428 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 C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N 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43 41 44 45 46 45 47 45 48 -0.083143621 -2335.362394706635 -19.21550 18.72448 -0.49102 -134.77127 128.21201 -6.55925 -39.73534 38.35751 -1.37783 6.72037 17.08182 298.15 1.00 730.74 -2335.36239471 0.34427209 0.03820765 0.00141627 0.00141627 -2334.97708243 0.04104019 0.34427209 0.38531228 -2334.97708243 0.00094421 -2334.97613822 0.00000000 0.07074610 0.01799616 0.02168805 0.11043031 -2334.97613822 -0.11043031 -2335.08656853 0.27582618