Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 28 29 30 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 2 3 4 4 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.4623,1.8829,-1.5321;5.2671,-.2162,-.3826;-1.4751,-2.2919,1.7009;-1.5714,-.7418,.5611;-.4284,.4035,.8282;-1.2578,-.9874,-.9933;-2.9758,.0795,.6615;-3.299,1.3158,-.0571;-3.1342,2.5313,.8428;-4.709,1.2185,-.6161;.8913,.2102,.5378;1.4508,.8728,-.5495;1.6951,-.5852,1.3388;-1.9807,-1.991,-1.7099;2.7997,.7496,-.8372;3.045,-.7223,1.0613;3.5833,-.055,-.0265;-2.603,1.4011,-.8934;-3.5565,-.1237,1.4641;-3.3714,3.4457,.2994;-3.8041,2.4698,1.7025;-2.1134,2.6177,1.2141;-5.4386,1.1041,.1878;-4.8091,.3684,-1.2911;-4.9634,2.1219,-1.1699;1.2665,-1.0879,2.1948;-3.0246,-1.705,-1.8389;-1.9311,-2.9542,-1.2006;-1.512,-2.0799,-2.6861;3.226,1.2719,-1.6825;3.6646,-1.3439,1.6924; 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 995 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 767 ENuc 1838.8809825689 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 8.437e-06 Time for diagonalization 0.230 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 0.361 sec 17 17 16 15 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.4623,1.8829,-1.5321;5.2671,-.2162,-.3826;-1.4751,-2.2919,1.7009;-1.5714,-.7418,.5611;-.4284,.4035,.8282;-1.2578,-.9874,-.9933;-2.9758,.0795,.6615;-3.299,1.3158,-.0571;-3.1342,2.5313,.8428;-4.709,1.2185,-.6161;.8913,.2102,.5378;1.4508,.8728,-.5495;1.6951,-.5852,1.3388;-1.9807,-1.991,-1.7099;2.7997,.7496,-.8372;3.045,-.7223,1.0613;3.5833,-.055,-.0265;-2.603,1.4011,-.8934;-3.5565,-.1237,1.4641;-3.3714,3.4457,.2994;-3.8041,2.4698,1.7025;-2.1134,2.6177,1.2141;-5.4386,1.1041,.1878;-4.8091,.3684,-1.2911;-4.9634,2.1219,-1.1699;1.2665,-1.0879,2.1948;-3.0246,-1.705,-1.8389;-1.9311,-2.9542,-1.2006;-1.512,-2.0799,-2.6861;3.226,1.2719,-1.6825;3.6646,-1.3439,1.6924; 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 "WATER" 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.4623,1.8829,-1.5321;5.2671,-.2162,-.3826;-1.4751,-2.2919,1.7009;-1.5714,-.7418,.5611;-.4284,.4035,.8282;-1.2578,-.9874,-.9933;-2.9758,.0795,.6615;-3.299,1.3158,-.0571;-3.1342,2.5313,.8428;-4.709,1.2185,-.6161;.8913,.2102,.5378;1.4508,.8728,-.5495;1.6951,-.5852,1.3388;-1.9807,-1.991,-1.7099;2.7997,.7496,-.8372;3.045,-.7223,1.0613;3.5833,-.055,-.0265;-2.603,1.4011,-.8934;-3.5565,-.1237,1.4641;-3.3714,3.4457,.2994;-3.8041,2.4698,1.7025;-2.1134,2.6177,1.2141;-5.4386,1.1041,.1878;-4.8091,.3684,-1.2911;-4.9634,2.1219,-1.1699;1.2665,-1.0879,2.1948;-3.0246,-1.705,-1.8389;-1.9311,-2.9542,-1.2006;-1.512,-2.0799,-2.6861;3.226,1.2719,-1.6825;3.6646,-1.3439,1.6924; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 1.5200 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 1795 GEPOL Volume 2267.0525 GEPOL Surface-area 1211.4862 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2254.84702957 1838.88098257 -4093.72801214 -6762.94728220 2669.21927007 -0.01972714 -4504.30925484 2249.46222527 2.00239382 81.000069188571 81.000069188571 162.000138377142 -135.992364032336 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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73.3600 73.5640 73.7367 74.4807 75.0590 75.2974 75.5346 75.9119 76.0407 76.5034 76.7713 77.1574 77.4120 78.0954 78.3476 78.7126 78.8290 79.0889 79.1889 79.3565 79.4646 79.5813 79.7116 79.9753 80.2191 80.4100 80.9481 81.2859 81.4103 81.5883 81.7233 82.1423 82.4755 82.6930 82.9497 83.0277 83.2400 83.3924 83.4985 83.6061 83.7348 83.9820 84.1308 84.3480 84.4466 84.6993 85.0363 85.2318 85.6164 85.8028 85.8652 86.5169 86.5543 86.6857 87.0611 87.7145 87.7918 88.1402 88.2314 88.2936 88.6215 88.8181 89.0138 89.1463 89.3570 89.6638 89.8335 89.9905 90.3010 90.4361 90.5850 91.1556 91.5294 91.7306 92.0128 92.0917 92.4958 92.9049 93.0830 93.3412 93.4536 93.8028 93.8276 94.1166 94.3407 94.4426 95.0172 95.0668 95.5031 95.7102 96.2294 96.3393 96.7276 96.8137 96.9761 97.1383 97.4367 97.7486 97.9498 98.0579 98.3002 98.7566 98.8250 99.1447 99.2363 99.4823 99.9106 100.2670 100.6200 100.8660 101.1673 101.5979 101.7913 102.1063 102.3792 102.8366 103.0189 103.1877 103.5240 103.6344 104.2297 104.5636 104.9614 105.1749 105.2483 105.4159 105.4847 106.1211 106.3508 106.6067 107.0094 107.1828 107.6584 107.9567 108.0087 108.0502 108.6261 108.7947 109.2711 109.6251 110.1010 110.2869 110.6673 110.8958 111.2062 111.4151 111.6873 111.9650 112.5997 112.6987 112.8049 112.9775 113.2003 113.5625 113.5927 114.1513 114.2672 114.4180 114.6047 114.8796 115.0193 115.1736 115.5689 115.8392 115.8950 116.3046 116.5583 116.8316 117.0194 117.3366 117.5611 117.6442 118.2693 118.6729 119.0882 119.3584 119.5130 119.8581 120.1454 120.2435 120.3738 120.6747 121.0804 121.1836 121.6260 122.1325 122.5464 122.6642 123.7298 123.8320 125.0589 125.1731 125.6427 125.8810 126.1744 126.2913 126.8959 127.0472 127.1487 128.5171 129.1183 129.4976 129.6975 130.5040 130.8807 131.4997 131.5860 132.2003 132.4725 132.8098 132.8988 133.0959 133.4421 133.7133 134.4948 134.9318 135.1991 135.3738 136.1518 136.4039 137.0832 137.2003 137.5107 137.7023 137.8895 139.4016 140.1629 140.7345 141.3391 141.7476 142.0883 142.5208 142.8698 143.2724 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