Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 14s9p3d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s5p3d1f 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 C C C C C C H C H H C C H H N H C H H H Cl C C H H H N C C H H H N 1 1 1 1 1 1 2 1 2 2 1 1 2 2 3 2 1 2 2 2 4 1 1 2 2 2 3 1 1 2 2 2 3 245.6229 AuxInfo=1/0/N:17,6,5,1,11,8,12,4,2,3,21,15;23,22,27;29,28,33/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;2*2.2,3.1/rA:33C3C3C3C3C3C3HC3HHC3C3HHNHCHHHClC2CHHHN1C2CHHHN1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s12;s17;s17;s17;s2;;s22;s23;s23;s23;s22;;s28;s29;s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName 8-chloro-2-methylquinoline_H2O_0_ACN_2_a_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 136 Dim 779 ENuc 1254.8491053293 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 6.721e-06 Time for diagonalization 0.159 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.272 sec 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF NormalPNO PAL8 maxcore 8192 245.6229 AuxInfo=1/0/N:17,6,5,1,11,8,12,4,2,3,21,15;23,22,27;29,28,33/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;2*2.2,3.1/rA:33C3C3C3C3C3C3HC3HHC3C3HHNHCHHHClC2CHHHN1C2CHHHN1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s12;s17;s17;s17;s2;;s22;s23;s23;s23;s22;;s28;s29;s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1161.84667008 1254.84910533 -2416.69577541 -4063.43916203 1646.74338662 -2322.92226528 1161.07559520 2.00066410 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 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N H C H H H Cl C C H H H N C C H H H N 0.016839 -0.381969 -0.079451 -0.062077 0.040096 0.017233 0.035943 0.108595 0.033454 0.032316 0.014856 -0.005776 0.047267 0.032010 0.422224 -0.010620 0.068879 0.039749 0.019639 0.035585 0.452294 -0.115377 0.039133 0.040311 0.039829 0.039957 -0.005395 -0.094421 0.045663 0.042457 0.042827 0.042669 0.005261 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 C C C C C C H C H H C C H H N H C H H H Cl C C H H H N C C H H H N 6.0170 6.1377 5.6732 6.0337 6.0563 6.1108 0.8712 6.0151 0.8739 0.8680 6.1253 5.7761 0.8663 0.8393 7.1542 0.7395 6.1637 0.8954 0.8914 0.8836 17.0580 6.0425 6.0216 0.8845 0.8849 0.8847 7.2679 5.9952 6.0246 0.8812 0.8816 0.8801 7.3019 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 17.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 -0.0170 -0.1377 0.3268 -0.0337 -0.0563 -0.1108 0.1288 -0.0151 0.1261 0.1320 -0.1253 0.2239 0.1337 0.1607 -0.1542 0.2605 -0.1637 0.1046 0.1086 0.1164 -0.0580 -0.0425 -0.0216 0.1155 0.1151 0.1153 -0.2679 0.0048 -0.0246 0.1188 0.1184 0.1199 -0.3019 3.9663 4.0347 3.6461 3.8475 3.9802 4.0143 1.0048 3.9244 1.0056 1.0041 3.8623 3.8612 1.0009 1.0060 3.4344 0.9853 3.9115 1.0081 1.0115 1.0080 1.1709 3.8401 3.8510 1.0004 1.0003 1.0002 2.9914 3.7876 3.8505 1.0000 1.0000 0.9997 2.9592 3.9663 4.0347 3.6461 3.8475 3.9802 4.0143 1.0048 3.9244 1.0056 1.0041 3.8623 3.8612 1.0009 1.0060 3.4344 0.9853 3.9115 1.0081 1.0115 1.0080 1.1709 3.8401 3.8510 1.0004 1.0003 1.0002 2.9914 3.7876 3.8505 1.0000 1.0000 0.9997 2.9592 -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 1.5711 1.3137 0.9676 1.1976 1.1147 1.3142 1.1568 1.3058 1.1828 1.6250 0.9414 0.9611 1.5733 0.9640 1.3215 0.9776 1.4057 0.9690 0.8916 0.9736 0.9914 0.9910 0.9040 2.9515 0.9837 0.9841 0.9844 0.9015 2.8988 0.9836 0.9822 0.9837 0 1 0 5 0 6 1 2 1 20 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 16 14 15 16 17 16 18 16 19 21 22 21 26 22 23 22 24 22 25 27 28 27 32 28 29 28 30 28 31 -1161.846670082 -1164.896284053 0.011879389 DLPNO BASED -0.145644812 -3.195258783 -1164.896284053 -1165.041928865 -1165.041928865178 -15.23736 13.79079 -1.44657 9.95781 -9.13777 0.82004 13.50175 -12.69748 0.80427 1.84713 4.69503