Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 C C C C C C H C H H C C H H N H H C O O H N C C H H H O H H 1 1 1 1 1 1 2 1 2 2 1 1 2 2 3 2 2 1 4 4 2 3 1 1 2 2 2 4 2 2 220.14000000000001 AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,18,15,20,19;24,23,22;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.2,3.1;/rA:30C3C3C3C3C3C3HC3HHC3C3HHNHHC3O1OHN1C2CHHHOHH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;s12;s18;s18;s20;;s22;s23;s24;s24;s24;;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName quinaldic_acid_H2O_1_ACN_1_b_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 122 Dim 709 ENuc 1110.8290716950 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 0.003300 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 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 TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 6.433e-06 Time for diagonalization 0.083 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.467 sec Total time needed 0.551 sec 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF NormalPNO PAL8 maxcore 8192 220.14000000000001 AuxInfo=1/0/N:6,1,5,2,8,11,4,3,12,18,15,20,19;24,23,22;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.2,3.1;/rA:30C3C3C3C3C3C3HC3HHC3C3HHNHHC3O1OHN1C2CHHHOHH/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s1;s12;s18;s18;s20;;s22;s23;s24;s24;s24;;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -795.64629142 1110.82907170 -1906.47536311 -3274.59476134 1368.11939822 -1590.38891454 794.74262313 2.00113706 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 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1.0066 3.4744 0.9627 1.0004 4.1709 1.9846 2.0670 1.0176 2.9807 3.8020 3.8520 0.9994 0.9993 1.0008 2.0475 0.9911 0.9870 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 1.6245 1.2708 0.9560 1.3012 0.9578 1.3015 1.2064 1.2674 1.2639 1.6772 0.9439 0.9622 1.4786 0.9528 1.4280 0.9680 1.3877 0.9559 0.8562 1.9099 1.2681 0.8363 0.1399 2.9092 0.9011 0.9831 0.9830 0.9847 0.9693 0.9621 0 1 0 5 0 16 1 2 1 6 2 3 2 14 3 4 3 7 4 5 4 8 5 9 7 10 7 12 10 11 10 13 11 14 11 17 14 15 17 18 17 19 19 20 20 27 21 22 22 23 23 24 23 25 23 26 27 28 27 29 -795.646291417 -798.661488460 0.012356171 DLPNO BASED -0.139106912 -3.154303956 -798.661488460 -798.800595373 -798.800595372738 -2.84977 2.62168 -0.22809 -7.18924 6.46215 -0.72709 0.28867 0.04447 0.33314 0.83167 2.11393