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:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCC3C3C3C3C3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName CBD_Ag_Iso1_38 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2494.8481392925 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 4.963e-06 Time for diagonalization 0.187 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.313 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:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCC3C3C3C3C3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 4096 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCC3C3C3C3C3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1108.70570784 2494.84813929 -3603.55384713 -6511.74042770 2908.18658057 -2127.42825779 1018.72254995 2.08832941 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 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160.3831 161.0767 161.3421 161.5646 161.6988 161.8667 161.9637 162.1641 162.3000 162.4183 162.5776 162.6829 162.6993 163.1062 163.1651 163.2560 163.5389 163.7590 163.9503 164.0442 164.3670 164.4747 164.5573 164.7520 164.9987 165.2189 165.6012 165.6863 166.8659 167.3167 167.6425 167.7615 167.9067 168.5003 169.1018 169.6879 170.4877 171.6201 172.1388 172.5306 178.4783 180.0835 185.0909 186.8021 187.5112 190.1549 191.8769 195.4085 196.2473 196.5001 197.5343 198.3669 199.3715 204.3696 205.7021 214.4047 215.3852 217.1456 218.3962 645.7594 648.9316 652.7827 656.4192 657.7881 658.7566 660.4963 661.1783 664.0407 664.8221 665.3869 666.3246 667.3312 667.4780 668.2705 668.4552 668.6674 672.3205 673.8573 674.3874 679.0349 943.0824 1243.0745 1244.6595 3030.3523 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 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1.0265 1.9132 1.0150 1.3227 1.2929 0.9680 0.9956 1.5104 0.1970 1.4346 1.4745 1.0136 0.9968 1.0007 1.0123 0.9920 0.9982 1.2886 1.3495 0.9268 1.0178 0.1165 0.9887 0.8945 1.0228 1.0399 1.0395 1.0322 0.3098 0.9410 1.0108 1.0224 0.9424 0.9655 1.0091 0.9426 1.0188 1.0146 1.0073 1.0050 1.0073 0 10 0 46 1 11 1 47 2 3 2 4 2 9 2 23 3 6 3 7 3 24 4 5 4 25 4 26 5 8 5 27 5 28 6 8 6 29 7 10 7 11 8 12 9 13 9 18 9 53 10 15 11 16 12 30 12 31 12 32 13 33 13 34 13 35 14 15 14 16 14 17 15 36 15 53 16 37 17 19 17 38 17 39 18 40 18 41 18 53 19 20 19 42 19 43 20 21 20 44 20 45 21 22 21 48 21 49 22 50 22 51 22 52 -1108.705707787 -1113.443312437 0.009757414 DLPNO BASED -0.195095475 -4.932700124 -1113.443312437 -1113.638407912 -1113.638407911757 -62.52305 62.71560 0.19255 63.02190 -63.72334 -0.70144 10.11914 -10.96236 -0.84322 1.11361 2.83056