Orca 5.0.3 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:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Delta9_THC_Ag HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2552.9670205133 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 4.341e-06 Time for diagonalization 0.201 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.128 sec Total time needed 0.334 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:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 3400 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1108.70781207 2552.96702051 -3661.67483258 -6628.44473136 2966.76989878 -2127.44812208 1018.74031002 2.08831250 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 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161.4230 161.4822 161.6067 161.7603 161.8599 161.8965 162.2349 162.4086 162.5221 162.6251 162.7919 162.9993 163.2171 163.5205 163.7393 163.9774 164.1873 164.3762 164.4474 164.6656 164.9272 165.0630 165.4803 165.8239 166.0049 166.0915 166.3808 166.9003 167.0630 167.2685 168.1703 168.9320 169.1123 169.3151 169.6856 170.5398 171.9966 174.9587 176.6954 179.6968 180.7884 187.1406 187.7496 191.2467 193.8695 195.3173 195.8007 197.3148 198.9502 200.1587 204.3249 204.4564 213.2671 214.3972 217.4613 218.7178 647.4459 649.1906 651.7098 657.3623 657.9244 659.7594 662.3221 663.2971 663.6665 664.3631 664.8980 665.3095 666.0941 667.6525 667.8385 668.5220 669.1211 673.1448 673.6813 676.9201 680.5293 944.2390 1243.4744 1256.8696 3030.3853 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 H H H H 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0.9916 0.3400 0.9990 0.2109 1.4548 1.0091 0.9982 1.0106 1.0080 1.0090 1.0150 1.5158 1.4456 0.9846 0.9952 1.0191 0.9984 1.3685 0.8761 0.9718 0.9281 1.0413 1.0361 0.9123 1.0216 1.0226 0.9239 1.0224 1.0103 0.9724 1.0144 1.0131 0.9764 0.9407 0.9560 0.1341 0 4 0 10 1 13 1 45 2 3 2 4 2 5 2 23 3 6 3 8 3 24 4 11 4 12 5 7 5 25 5 26 6 10 6 13 7 9 7 27 7 28 8 9 8 29 8 53 9 15 9 53 10 14 11 30 11 31 11 32 12 33 12 34 12 35 13 17 14 16 14 36 15 37 15 38 15 39 16 17 16 18 17 40 18 19 18 41 18 42 19 20 19 43 19 44 20 21 20 46 20 47 21 22 21 48 21 49 22 50 22 51 22 52 22 53 -1108.707812014 -1113.448498145 0.009806598 DLPNO BASED -0.194301496 -4.934987626 -1113.448498145 -1113.642799640 -1113.642799640388 7.20114 -7.66694 -0.46580 116.34176 -118.17027 -1.82850 27.10314 -27.40075 -0.29762 1.91023 4.85542