Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl P O O O O C C C C H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 213.92016099999995 AuxInfo=1/0/N:8,9,10,11,1,2,7,4,5,6,3/E:(1,2)(5,6)(8,9)/CRV:3.3,4.3,7.1,11.4/rA:18nClClP4OOOO1CCC3C3HHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s2s10;s8;s8;s8;s9;s9;s9;s10;/rC:-3.609,-.0049,.5529;-2.0963,-.4438,-1.8932;1.6442,.1284,.5473;2.677,-.651,-.3611;1.7669,1.6154,.0228;.2349,-.3048,-.1274;1.717,-.0942,2.003;3.0161,-2.0231,-.1073;2.8404,2.4657,.4569;-.9542,-.1212,.4978;-2.0792,-.1735,-.2027;3.1846,-2.2055,.9536;3.9348,-2.2237,-.6526;2.2293,-2.6828,-.472;3.7843,2.1525,.0111;2.9311,2.4696,1.5428;2.599,3.4689,.116;-.9634,.0428,1.5692; 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 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 472 ENuc 977.5867065631 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 1.129e-04 Time for diagonalization 0.068 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.097 sec 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 213.92016099999995 AuxInfo=1/0/N:8,9,10,11,1,2,7,4,5,6,3/E:(1,2)(5,6)(8,9)/CRV:3.3,4.3,7.1,11.4/rA:18nClClP4OOOO1CCC3C3HHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s2s10;s8;s8;s8;s9;s9;s9;s10;/rC:-3.609,-.0049,.5529;-2.0963,-.4438,-1.8932;1.6442,.1284,.5473;2.677,-.651,-.3611;1.7669,1.6154,.0228;.2349,-.3048,-.1274;1.717,-.0942,2.003;3.0161,-2.0231,-.1073;2.8404,2.4657,.4569;-.9542,-.1212,.4978;-2.0792,-.1735,-.2027;3.1846,-2.2055,.9536;3.9348,-2.2237,-.6526;2.2293,-2.6828,-.472;3.7843,2.1525,.0111;2.9311,2.4696,1.5428;2.599,3.4689,.116;-.9634,.0428,1.5692; 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 4 cpcm smd true smdsolvent "1-OCTANOL" 213.92016099999995 AuxInfo=1/0/N:8,9,10,11,1,2,7,4,5,6,3/E:(1,2)(5,6)(8,9)/CRV:3.3,4.3,7.1,11.4/rA:18nClClP4OOOO1CCC3C3HHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s6;s1s2s10;s8;s8;s8;s9;s9;s9;s10;/rC:-3.609,-.0049,.5529;-2.0963,-.4438,-1.8932;1.6442,.1284,.5473;2.677,-.651,-.3611;1.7669,1.6154,.0228;.2349,-.3048,-.1274;1.717,-.0942,2.003;3.0161,-2.0231,-.1073;2.8404,2.4657,.4569;-.9542,-.1212,.4978;-2.0792,-.1735,-.2027;3.1846,-2.2055,.9536;3.9348,-2.2237,-.6526;2.2293,-2.6828,-.472;3.7843,2.1525,.0111;2.9311,2.4696,1.5428;2.599,3.4689,.116;-.9634,.0428,1.5692; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1137 GEPOL Volume 1456.8485 GEPOL Surface-area 855.7371 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1719.46912347 977.58670656 -2697.05583003 -4314.92432465 1617.86849462 -0.01853687 -3434.92182426 1715.45270079 2.00234132 55.999995790770 55.999995790770 111.999991581540 -100.212225433315 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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103.7421 104.0939 105.8277 106.1026 106.1917 106.6823 107.1006 107.1965 107.5940 108.4437 108.8693 110.6080 111.5707 111.7105 111.8547 112.4292 112.5618 112.9860 113.9960 114.3381 114.8083 116.1784 116.2875 116.4885 116.9307 117.4519 118.3602 118.3958 119.5836 121.3487 123.9871 124.6434 125.1301 125.5255 125.9865 126.4058 126.8530 129.4023 130.6828 131.7958 132.3782 132.6390 136.3990 136.4515 136.9801 137.1334 137.9114 138.3037 138.7215 138.9763 139.4466 140.0962 141.1139 141.2209 142.3687 142.4650 143.2270 143.3851 144.1907 144.4250 145.2431 145.5150 146.0996 146.3188 146.3839 147.0572 147.3126 147.6478 148.5716 148.7344 149.1864 150.5697 151.3686 152.3893 152.6594 152.9168 153.3882 153.7280 154.7781 155.2784 155.7619 155.9632 160.4556 161.6992 161.7818 163.1619 163.9196 167.2238 167.9641 168.6767 170.0163 171.3393 174.7759 175.8395 176.4051 177.0014 179.3736 180.5158 181.2993 182.1226 182.9019 184.9650 186.1358 187.3582 188.7827 190.3873 190.5614 190.7304 191.3836 192.2749 196.8812 198.2793 199.6975 199.7795 202.0606 202.8446 221.0792 221.2480 222.0040 222.1836 222.6479 223.3129 224.7311 225.5623 227.5438 229.1948 229.9769 232.4152 238.2243 294.3216 294.4267 295.2542 296.7287 308.3366 312.8438 467.8797 606.0715 633.8955 641.8740 641.9732 701.0279 707.3895 1192.3214 1199.9758 1201.3828 1202.0966 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl P O O O O C C C C H H H H H H H -0.046010 -0.045842 0.953698 -0.340855 -0.340330 -0.317946 -0.608758 -0.107160 -0.111310 0.097152 -0.018602 0.115867 0.127585 0.125919 0.124385 0.118284 0.127981 0.145941 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl P O O O O C C C C H H H H H H H 17.0460 17.0458 14.0463 8.3409 8.3403 8.3179 8.6088 6.1072 6.1113 5.9028 6.0186 0.8841 0.8724 0.8741 0.8756 0.8817 0.8720 0.8541 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0460 -0.0458 0.9537 -0.3409 -0.3403 -0.3179 -0.6088 -0.1072 -0.1113 0.0972 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