Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 201.57209999999992 AuxInfo=1/0/N:13,8,9,11,7,14,12,10,1,3,2,6,5,4/E:(2,3)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28nClNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s2;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:2.7512,-1.9083,.179;-1.9313,-.5853,-.1932;1.1773,2.6596,.6433;-.4219,1.0664,.2183;.2801,-1.1912,.0137;1.8756,.5036,.404;-2.44,-1.9471,-.256;-3.6706,-1.9719,-1.1471;-2.7485,-2.4863,1.1343;-.6656,-.2316,.0252;.2553,3.7747,.5915;.8499,1.3894,.4081;-.011,4.2855,-.8137;1.4872,-.7233,.2036;-1.6677,-2.5655,-.7121;-2.6147,.1523,-.1;-4.0743,-2.9827,-1.2034;-4.4573,-1.3239,-.7546;-3.4375,-1.6484,-2.1612;-3.1088,-3.5142,1.0742;-3.5221,-1.888,1.6206;-1.8644,-2.4792,1.773;-.6775,3.4861,1.0734;.6857,4.5691,1.1998;2.1624,2.8612,.7116;.9082,4.6219,-1.295;-.4627,3.5176,-1.4419;-.6968,5.1329,-.7766; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 114 Dim 641 ENuc 1008.9429557744 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.465e-04 Time for diagonalization 0.143 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.435 sec 17 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 201.57209999999992 AuxInfo=1/0/N:13,8,9,11,7,14,12,10,1,3,2,6,5,4/E:(2,3)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28nClNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s2;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:2.7512,-1.9083,.179;-1.9313,-.5853,-.1932;1.1773,2.6596,.6433;-.4219,1.0664,.2183;.2801,-1.1912,.0137;1.8756,.5036,.404;-2.44,-1.9471,-.256;-3.6706,-1.9719,-1.1471;-2.7485,-2.4863,1.1343;-.6656,-.2316,.0252;.2553,3.7747,.5915;.8499,1.3894,.4081;-.011,4.2855,-.8137;1.4872,-.7233,.2036;-1.6677,-2.5655,-.7121;-2.6147,.1523,-.1;-4.0743,-2.9827,-1.2034;-4.4573,-1.3239,-.7546;-3.4375,-1.6484,-2.1612;-3.1088,-3.5142,1.0742;-3.5221,-1.888,1.6206;-1.8644,-2.4792,1.773;-.6775,3.4861,1.0734;.6857,4.5691,1.1998;2.1624,2.8612,.7116;.9082,4.6219,-1.295;-.4627,3.5176,-1.4419;-.6968,5.1329,-.7766; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 201.57209999999992 AuxInfo=1/0/N:13,8,9,11,7,14,12,10,1,3,2,6,5,4/E:(2,3)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28nClNNN2N2N2CCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s4s5;s3;s3s4s6;s11;s1s5s6;s7;s2;s8;s8;s8;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:2.7512,-1.9083,.179;-1.9313,-.5853,-.1932;1.1773,2.6596,.6433;-.4219,1.0664,.2183;.2801,-1.1912,.0137;1.8756,.5036,.404;-2.44,-1.9471,-.256;-3.6706,-1.9719,-1.1471;-2.7485,-2.4863,1.1343;-.6656,-.2316,.0252;.2553,3.7747,.5915;.8499,1.3894,.4081;-.011,4.2855,-.8137;1.4872,-.7233,.2036;-1.6677,-2.5655,-.7121;-2.6147,.1523,-.1;-4.0743,-2.9827,-1.2034;-4.4573,-1.3239,-.7546;-3.4375,-1.6484,-2.1612;-3.1088,-3.5142,1.0742;-3.5221,-1.888,1.6206;-1.8644,-2.4792,1.773;-.6775,3.4861,1.0734;.6857,4.5691,1.1998;2.1624,2.8612,.7116;.9082,4.6219,-1.295;-.4627,3.5176,-1.4419;-.6968,5.1329,-.7766; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl N C H 2.3800 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1654 GEPOL Volume 1626.5279 GEPOL Surface-area 943.8012 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1047.38002914 1008.94295577 -2056.32298492 -3435.17663747 1378.85365256 -0.02236313 -2091.53536268 1044.15533353 2.00308833 57.000090349976 57.000090349976 114.000180699952 -78.347424023947 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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151.0296 151.3874 151.7015 152.1511 152.2677 152.6840 152.8477 153.2697 153.3765 153.6632 154.0431 154.1216 154.7235 154.8845 155.5247 155.8071 156.0041 156.9761 157.4257 157.4485 157.8926 158.2806 158.7448 158.8724 159.2391 159.8312 160.0657 160.4336 160.8094 162.1372 163.3926 164.4327 166.5117 166.9195 171.0718 172.6468 173.9713 176.4048 179.8484 180.4081 186.8256 191.5913 221.4235 222.2521 223.3050 225.4333 228.5280 294.7200 296.7582 311.9237 627.8431 634.7299 640.3132 640.3898 642.4512 646.0218 646.3114 648.3094 705.7222 884.0590 885.8542 892.9188 904.9374 908.8946 -0.0000000 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 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.067963 -0.189203 -0.197040 -0.464782 -0.415194 -0.401402 0.127929 -0.258358 -0.278616 0.407101 0.014845 0.407963 -0.260292 0.187665 0.062351 0.167234 0.087509 0.090776 0.096218 0.091892 0.088603 0.091221 0.080085 0.099400 0.174561 0.084600 0.082363 0.090535 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 Cl N N N N N C C C C C C C C H H H H H H H H H H H H H H 17.0680 7.1892 7.1970 7.4648 7.4152 7.4014 5.8721 6.2584 6.2786 5.5929 5.9852 5.5920 6.2603 5.8123 0.9376 0.8328 0.9125 0.9092 0.9038 0.9081 0.9114 0.9088 0.9199 0.9006 0.8254 0.9154 0.9176 0.9095 17.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0680 -0.1892 -0.1970 -0.4648 -0.4152 -0.4014 0.1279 -0.2584 -0.2786 0.4071 0.0148 0.4080 -0.2603 0.1877 0.0624 0.1672 0.0875 0.0908 0.0962 0.0919 0.0886 0.0912 0.0801 0.0994 0.1746 0.0846 0.0824 0.0905 1.2372 3.2145 3.2118 2.9653 2.9225 2.9658 3.8314 3.9174 3.9377 4.1990 3.8530 4.2078 3.9182 4.4761 1.0288 1.0230 1.0053 1.0030 1.0086 1.0064 1.0056 1.0089 1.0175 0.9974 1.0173 1.0053 1.0094 1.0073 1.2372 3.2145 3.2118 2.9653 2.9225 2.9658 3.8314 3.9174 3.9377 4.1990 3.8530 4.2078 3.9182 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