Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 10s7p1d 4s 4s2p1d 4s2p1d 4s3p1d 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 C N C N C C C C C P C C C C C C C C C C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 337.22926099999984 AuxInfo=1/0/N:14,18,22,1,26,24,25,13,17,21,12,16,20,6,8,5,9,11,15,19,7,3,2,23,4,10/E:(1,2,3)(4,5,6,7)(8,9,10)(11,12,13)(14,15)(16,17)(18,19,20)(23,24)/CRV:14.3,15.3,16.3,17.3,26.4/rA:71CNCNC3C3CC3C3P4CCCCCCCCCCCCNCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s10;s15;s16;s17;s10;s19;s20;s21;s3;s23;s23;s2;s1;s1;s1;s3;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1771 RIJ-ON(X) (HFX calculated with O(N)) on functions 1771 RIJ-COSX (HFX calculated with COS-X)) on IntName C22H45N3P_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 212 Dim 483 ENuc 2845.1094245312 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.275e-03 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.053 sec 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 1771 RIJ-ON(X) (HFX calculated with O(N)) on functions 1771 RIJ-COSX (HFX calculated with COS-X)) on IntName C22H45N3P_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 212 Dim 483 ENuc 2844.7219807459 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.274e-03 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.052 sec 6 7 6 7 6 6 6 6 6 15 6 6 6 6 6 6 6 6 6 6 6 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 337.22926099999984 AuxInfo=1/0/N:14,18,22,1,26,24,25,13,17,21,12,16,20,6,8,5,9,11,15,19,7,3,2,23,4,10/E:(1,2,3)(4,5,6,7)(8,9,10)(11,12,13)(14,15)(16,17)(18,19,20)(23,24)/CRV:14.3,15.3,16.3,17.3,26.4/rA:71CNCNC3C3CC3C3P4CCCCCCCCCCCCNCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s10;s15;s16;s17;s10;s19;s20;s21;s3;s23;s23;s2;s1;s1;s1;s3;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 %pal nprocs 16 337.22926099999984 AuxInfo=1/0/N:14,18,22,1,26,24,25,13,17,21,12,16,20,6,8,5,9,11,15,19,7,3,2,23,4,10/E:(1,2,3)(4,5,6,7)(8,9,10)(11,12,13)(14,15)(16,17)(18,19,20)(23,24)/CRV:14.3,15.3,16.3,17.3,26.4/rA:71CNCNC3C3CC3C3P4CCCCCCCCCCCCNCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s10;s15;s16;s17;s10;s19;s20;s21;s3;s23;s23;s2;s1;s1;s1;s3;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 337.22926099999984 AuxInfo=1/0/N:14,18,22,1,26,24,25,13,17,21,12,16,20,6,8,5,9,11,15,19,7,3,2,23,4,10/E:(1,2,3)(4,5,6,7)(8,9,10)(11,12,13)(14,15)(16,17)(18,19,20)(23,24)/CRV:14.3,15.3,16.3,17.3,26.4/rA:71CNCNC3C3CC3C3P4CCCCCCCCCCCCNCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s10;s15;s16;s17;s10;s19;s20;s21;s3;s23;s23;s2;s1;s1;s1;s3;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 337.22926099999984 AuxInfo=1/0/N:14,18,22,1,26,24,25,13,17,21,12,16,20,6,8,5,9,11,15,19,7,3,2,23,4,10/E:(1,2,3)(4,5,6,7)(8,9,10)(11,12,13)(14,15)(16,17)(18,19,20)(23,24)/CRV:14.3,15.3,16.3,17.3,26.4/rA:71CNCNC3C3CC3C3P4CCCCCCCCCCCCNCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s10;s15;s16;s17;s10;s19;s20;s21;s3;s23;s23;s2;s1;s1;s1;s3;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 337.22926099999984 AuxInfo=1/0/N:14,18,22,1,26,24,25,13,17,21,12,16,20,6,8,5,9,11,15,19,7,3,2,23,4,10/E:(1,2,3)(4,5,6,7)(8,9,10)(11,12,13)(14,15)(16,17)(18,19,20)(23,24)/CRV:14.3,15.3,16.3,17.3,26.4/rA:71CNCNC3C3CC3C3P4CCCCCCCCCCCCNCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s10;s15;s16;s17;s10;s19;s20;s21;s3;s23;s23;s2;s1;s1;s1;s3;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1368.203916833251 -1368.203914548721 -1368.203908350936 -1368.203919736012 -1368.203928555507 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 C N C N C C C C C P C C C C C C C C C C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256428 -0.220683 0.078755 -0.092667 -0.036828 -0.246729 -0.240682 -0.235242 -0.041306 0.890649 -0.372679 -0.249265 -0.242367 -0.364997 -0.369518 -0.249799 -0.245432 -0.359264 -0.375455 -0.248477 -0.242576 -0.365234 -0.196977 -0.256170 -0.265424 -0.259889 0.108867 0.130733 0.136912 0.106005 0.149431 0.147217 0.151493 0.147674 0.162560 0.156926 0.160624 0.127902 0.133473 0.139999 0.129551 0.145984 0.127638 0.120837 0.165104 0.156726 0.127493 0.134997 0.124321 0.128559 0.126337 0.130483 0.140556 0.158253 0.160960 0.130603 0.130502 0.128375 0.139596 0.122385 0.145654 0.128100 0.129281 0.136600 0.090671 0.135498 0.137306 0.099331 0.129533 0.136606 0.107027 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 C N C N C C C C C P C C C C C C C C C C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 6.5086 7.4391 5.7284 7.5114 5.9330 6.3678 6.4643 6.3511 5.9512 14.1369 6.6576 6.4440 6.4246 6.6528 6.6569 6.4346 6.4275 6.6441 6.6682 6.4413 6.4241 6.6556 7.3911 6.5161 6.5571 6.5196 0.7971 0.7662 0.7445 0.7931 0.7289 0.7498 0.7103 0.7486 0.7000 0.7158 0.7141 0.7717 0.7551 0.7506 0.7751 0.7424 0.7832 0.7929 0.7052 0.7238 0.7693 0.7532 0.7778 0.7723 0.7847 0.7779 0.7546 0.7140 0.7128 0.7620 0.7641 0.7762 0.7512 0.7900 0.7428 0.7826 0.7653 0.7524 0.8181 0.7498 0.7458 0.7973 0.7575 0.7544 0.7984 6.0000 7.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5086 -0.4391 0.2716 -0.5114 0.0670 -0.3678 -0.4643 -0.3511 0.0488 0.8631 -0.6576 -0.4440 -0.4246 -0.6528 -0.6569 -0.4346 -0.4275 -0.6441 -0.6682 -0.4413 -0.4241 -0.6556 -0.3911 -0.5161 -0.5571 -0.5196 0.2029 0.2338 0.2555 0.2069 0.2711 0.2502 0.2897 0.2514 0.3000 0.2842 0.2859 0.2283 0.2449 0.2494 0.2249 0.2576 0.2168 0.2071 0.2948 0.2762 0.2307 0.2468 0.2222 0.2277 0.2153 0.2221 0.2454 0.2860 0.2872 0.2380 0.2359 0.2238 0.2488 0.2100 0.2572 0.2174 0.2347 0.2476 0.1819 0.2502 0.2542 0.2027 0.2425 0.2456 0.2016 3.6904 2.9968 3.7332 3.1959 3.7610 3.7533 3.6871 3.7474 3.7209 3.8998 3.6628 3.6811 3.7344 3.7204 3.6645 3.6704 3.7394 3.7290 3.6600 3.6841 3.7351 3.7188 3.0144 3.7061 3.6874 3.6839 0.9124 0.9098 0.9040 0.9181 0.8879 0.9137 0.8679 0.9125 0.8841 0.8858 0.8847 0.9025 0.8966 0.8952 0.9017 0.9011 0.9120 0.9147 0.8838 0.8865 0.9001 0.9007 0.9041 0.9002 0.9135 0.9102 0.9057 0.8842 0.8848 0.8989 0.8995 0.9023 0.8960 0.9134 0.9014 0.9115 0.9117 0.9067 0.9142 0.9043 0.9087 0.9058 0.9021 0.9092 0.9133 3.6904 2.9968 3.7332 3.1959 3.7610 3.7533 3.6871 3.7474 3.7209 3.8998 3.6628 3.6811 3.7344 3.7204 3.6645 3.6704 3.7394 3.7290 3.6600 3.6841 3.7351 3.7188 3.0144 3.7061 3.6874 3.6839 0.9124 0.9098 0.9040 0.9181 0.8879 0.9137 0.8679 0.9125 0.8841 0.8858 0.8847 0.9025 0.8966 0.8952 0.9017 0.9011 0.9120 0.9147 0.8838 0.8865 0.9001 0.9007 0.9041 0.9002 0.9135 0.9102 0.9057 0.8842 0.8848 0.8989 0.8995 0.9023 0.8960 0.9134 0.9014 0.9115 0.9117 0.9067 0.9142 0.9043 0.9087 0.9058 0.9021 0.9092 0.9133 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 -0.0000 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 0.9681 0.9097 0.9183 0.9117 1.0038 0.9740 0.8646 1.0284 0.8793 1.0954 1.0656 1.7570 0.8898 0.9763 0.9085 0.9774 0.9164 0.8658 1.7647 0.9100 0.8692 0.9994 0.9877 0.9889 0.9356 0.8724 0.8765 0.9873 0.9071 0.9106 0.9896 0.9117 0.9137 0.9183 0.9242 0.9262 0.9488 0.8610 0.8850 0.9802 0.9039 0.8925 0.9982 0.9068 0.9128 0.9236 0.9238 0.9226 0.9355 0.8752 0.8736 0.9895 0.9116 0.9034 0.9873 0.9144 0.9123 0.9265 0.9187 0.9245 0.9921 0.9776 0.9185 0.9165 0.8956 0.9146 0.9078 0.8903 0.9132 0.9196 0.9061 0 1 0 26 0 27 0 28 1 2 1 25 2 3 2 22 2 29 3 4 3 8 4 5 4 30 5 6 5 31 6 7 6 9 6 32 7 8 7 33 8 34 9 10 9 14 9 18 10 11 10 35 10 36 11 12 11 37 11 38 12 13 12 39 12 40 13 41 13 42 13 43 14 15 14 44 14 45 15 16 15 46 15 47 16 17 16 48 16 49 17 50 17 51 17 52 18 19 18 53 18 54 19 20 19 55 19 56 20 21 20 57 20 58 21 59 21 60 21 61 22 23 22 24 23 62 23 63 23 64 24 65 24 66 24 67 25 68 25 69 25 70 1.0000000 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 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 C N C N C C C C C P C C C C C C C C C C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.508573 -0.439052 0.271614 -0.511428 0.067009 -0.367838 -0.464301 -0.351132 0.048792 0.863099 -0.657577 -0.443975 -0.424623 -0.652847 -0.656882 -0.434565 -0.427504 -0.644123 -0.668245 -0.441327 -0.424141 -0.655616 -0.391083 -0.516053 -0.557071 -0.519622 0.202869 0.233782 0.255532 0.206931 0.271090 0.250227 0.289695 0.251379 0.299958 0.284206 0.285940 0.228279 0.244904 0.249360 0.224902 0.257559 0.216836 0.207072 0.294765 0.276250 0.230659 0.246820 0.222247 0.227748 0.215285 0.222094 0.245449 0.285958 0.287201 0.237993 0.235909 0.223767 0.248836 0.209975 0.257150 0.217415 0.234726 0.247591 0.181891 0.250156 0.254228 0.202741 0.242465 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