Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g 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 O O C C C C C C C C C C C C C C C C C C 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 Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 53 Ag 1 392.09169999999983 AuxInfo=1/0/N:21,22,23,7,19,17,14,8,18,12,11,4,5,16,13,20,10,9,15,6,3,2,1;54/E:(2,3);/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;/rA:54OOCCC3C3CCC3C3C3CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;s1;s3;s3;s1;s3;s4;s6;;s5s9;s10;s6s10;s12;s2s9;s10s15;s14;s8;s17;s18;s19;s20;s20;s4;s4;s5;s7;s7;s7;s8;s8;s11;s12;s12;s13;s14;s14;s16;s17;s17;s18;s19;s19;s21;s21;s21;s2;s22;s22;s22;s23;s23;s23;s13s18s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName CBC_Ag_Iso1_116 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2442.6367912842 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 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-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 4.278e-06 Time for diagonalization 0.350 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 sec Total time needed 0.718 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 47 392.09169999999983 AuxInfo=1/0/N:21,22,23,7,19,17,14,8,18,12,11,4,5,16,13,20,10,9,15,6,3,2,1;54/E:(2,3);/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;/rA:54OOCCC3C3CCC3C3C3CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;s1;s3;s3;s1;s3;s4;s6;;s5s9;s10;s6s10;s12;s2s9;s10s15;s14;s8;s17;s18;s19;s20;s20;s4;s4;s5;s7;s7;s7;s8;s8;s11;s12;s12;s13;s14;s14;s16;s17;s17;s18;s19;s19;s21;s21;s21;s2;s22;s22;s22;s23;s23;s23;s13s18s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 4096 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:21,22,23,7,19,17,14,8,18,12,11,4,5,16,13,20,10,9,15,6,3,2,1;54/E:(2,3);/CRV:9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3;/rA:54OOCCC3C3CCC3C3C3CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;s1;s3;s3;s1;s3;s4;s6;;s5s9;s10;s6s10;s12;s2s9;s10s15;s14;s8;s17;s18;s19;s20;s20;s4;s4;s5;s7;s7;s7;s8;s8;s11;s12;s12;s13;s14;s14;s16;s17;s17;s18;s19;s19;s21;s21;s21;s2;s22;s22;s22;s23;s23;s23;s13s18s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1108.71059993 2442.63679128 -3551.34739122 -6407.33336005 2855.98596883 -2127.28269436 1018.57209443 2.08849497 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 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160.8118 160.8933 161.1886 161.3081 161.5616 161.7930 162.0433 162.1538 162.2877 162.3554 162.4924 162.8092 162.9321 163.3096 163.4510 163.5843 163.6486 163.9149 163.9790 164.2300 164.3988 164.5582 164.7648 165.2427 165.5233 165.6010 165.8004 166.0766 166.3783 166.7319 166.9658 167.5492 168.3735 168.4621 169.6157 169.9707 171.6599 174.6258 174.7840 177.0489 179.9363 182.4906 186.3033 186.4944 189.6958 194.7108 194.9107 195.3072 197.5322 199.0213 200.6127 203.8844 204.4479 212.0701 214.9805 216.4414 217.7676 647.6180 648.1420 648.8086 654.1180 657.4417 658.6532 659.7704 660.9219 661.3583 662.0239 664.4719 664.8025 665.6448 666.5632 667.0366 668.7473 670.5353 671.5615 674.0737 675.2739 680.7289 944.0497 1241.3225 1257.0070 3030.5419 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 O O C C C C C C C C C C C C C C C C C C 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 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0.9797 1.0045 1.0140 1.0180 1.3213 0.8887 1.2465 1.5183 0.9786 0.9224 1.0486 1.0376 0.9382 0.3168 0.9284 1.0082 1.0069 1.3950 0.9641 0.9400 1.0228 1.0243 1.4781 1.0200 0.3452 0.9512 1.0138 1.0143 0.9692 0.9838 0.2871 1.0119 1.0071 1.0076 0.9904 1.0058 1.0044 1.0045 1.0057 0.9952 0 2 0 5 1 8 1 14 1 46 2 3 2 4 2 6 3 7 3 23 3 24 4 10 4 25 5 8 5 12 5 53 6 26 6 27 6 28 7 17 7 29 7 30 8 10 8 14 9 11 9 12 9 15 10 31 11 13 11 32 11 33 12 34 12 53 13 16 13 35 13 36 14 15 15 37 16 18 16 38 16 39 17 19 17 40 17 53 18 20 18 41 18 42 19 21 19 22 19 53 20 43 20 44 20 45 21 47 21 48 21 49 22 50 22 51 22 52 -1108.710599948 -1113.439233755 0.010017516 DLPNO BASED -0.194489587 -4.923123394 -1113.439233755 -1113.633723342 -1113.633723342261 5.23568 -5.32153 -0.08585 -40.05955 40.79653 0.73698 4.59502 -3.77744 0.81759 1.10406 2.80631