Orca 5.0.3 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 281.63529999999986 AuxInfo=1/0/N:16,17,13,14,11,15,18,12,1,9,8,7,6,10,4,5,3,2/E:(15,16)/CRV:2.3,6.3,7.3,8.3,10.2,11.2,15.1,16.1/rA:28nClSOO1O1NNN2N2NCC3CCC3CC3C3HHHHHHHHHH/rB:;;;;;;;;s4s5s8;s3s6;s6s7s8;s6;s3s7;s2s13;s7;s9s15;s1s2s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;/rC:-4.8162,.5488,.8438;-1.8865,.0735,.8136;.3902,2.1154,-1.1386;3.3922,-2.3997,1.5009;3.1106,-1.983,-.5796;1.0196,-.0764,-.7615;2.3998,1.584,-.0264;2.616,-.4572,.9693;-3.5017,-.9483,-.8865;3.0341,-1.6576,.6023;.6135,.8814,-1.7638;2.0233,.312,.042;.2158,-1.2677,-.527;1.5845,2.6266,-.65;-1.237,-.9476,-.4192;3.5907,2.0757,.6388;-2.2491,-1.3798,-1.2138;-3.4493,-.1879,.1444;1.3848,.9615,-2.5387;-.3137,.5579,-2.2295;.5453,-1.7526,.3902;.3505,-1.9835,-1.3396;1.3409,3.3824,.0997;2.1871,3.0943,-1.4387;3.3604,2.4504,1.6368;4.0035,2.8929,.0478;4.3416,1.2967,.7165;-2.1149,-2.0295,-2.0675; 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 996 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 720 ENuc 1655.1986816496 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 6.885e-05 Time for diagonalization 0.189 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.288 sec 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 281.63529999999986 AuxInfo=1/0/N:16,17,13,14,11,15,18,12,1,9,8,7,6,10,4,5,3,2/E:(15,16)/CRV:2.3,6.3,7.3,8.3,10.2,11.2,15.1,16.1/rA:28nClSOO1O1NNN2N2NCC3CCC3CC3C3HHHHHHHHHH/rB:;;;;;;;;s4s5s8;s3s6;s6s7s8;s6;s3s7;s2s13;s7;s9s15;s1s2s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;/rC:-4.8162,.5488,.8438;-1.8865,.0735,.8136;.3902,2.1154,-1.1386;3.3922,-2.3997,1.5009;3.1106,-1.983,-.5796;1.0196,-.0764,-.7615;2.3998,1.584,-.0264;2.616,-.4572,.9693;-3.5017,-.9483,-.8865;3.0341,-1.6576,.6023;.6135,.8814,-1.7638;2.0233,.312,.042;.2158,-1.2677,-.527;1.5845,2.6266,-.65;-1.237,-.9476,-.4192;3.5907,2.0757,.6388;-2.2491,-1.3798,-1.2138;-3.4493,-.1879,.1444;1.3848,.9615,-2.5387;-.3137,.5579,-2.2295;.5453,-1.7526,.3902;.3505,-1.9835,-1.3396;1.3409,3.3824,.0997;2.1871,3.0943,-1.4387;3.3604,2.4504,1.6368;4.0035,2.8929,.0478;4.3416,1.2967,.7165;-2.1149,-2.0295,-2.0675; 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" 281.63529999999986 AuxInfo=1/0/N:16,17,13,14,11,15,18,12,1,9,8,7,6,10,4,5,3,2/E:(15,16)/CRV:2.3,6.3,7.3,8.3,10.2,11.2,15.1,16.1/rA:28nClSOO1O1NNN2N2NCC3CCC3CC3C3HHHHHHHHHH/rB:;;;;;;;;s4s5s8;s3s6;s6s7s8;s6;s3s7;s2s13;s7;s9s15;s1s2s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;/rC:-4.8162,.5488,.8438;-1.8865,.0735,.8136;.3902,2.1154,-1.1386;3.3922,-2.3997,1.5009;3.1106,-1.983,-.5796;1.0196,-.0764,-.7615;2.3998,1.584,-.0264;2.616,-.4572,.9693;-3.5017,-.9483,-.8865;3.0341,-1.6576,.6023;.6135,.8814,-1.7638;2.0233,.312,.042;.2158,-1.2677,-.527;1.5845,2.6266,-.65;-1.237,-.9476,-.4192;3.5907,2.0757,.6388;-2.2491,-1.3798,-1.2138;-3.4493,-.1879,.1444;1.3848,.9615,-2.5387;-.3137,.5579,-2.2295;.5453,-1.7526,.3902;.3505,-1.9835,-1.3396;1.3409,3.3824,.0997;2.1871,3.0943,-1.4387;3.3604,2.4504,1.6368;4.0035,2.8929,.0478;4.3416,1.2967,.7165;-2.1149,-2.0295,-2.0675; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.6280 1.8900 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 1566 GEPOL Volume 1940.9575 GEPOL Surface-area 1036.4472 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1668.68179525 1655.19868165 -3323.88047690 -5579.70071159 2255.82023468 -0.04514262 -3332.91248122 1664.23068597 2.00267457 74.999916282059 74.999916282059 149.999832564119 -114.862303503436 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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102.5452 102.7655 103.0127 103.2690 103.4579 103.8183 103.9516 104.2499 104.7527 104.9059 105.1483 105.5344 105.7607 106.0504 106.6565 106.9143 107.0313 107.5099 107.7497 108.0229 108.5212 109.0146 109.0692 109.5382 110.1119 110.5169 110.6724 111.0974 111.2616 111.2955 111.4307 112.0724 112.1985 112.5613 112.9437 113.3274 113.3451 113.8290 113.9681 114.3784 114.5865 114.7488 115.1547 115.4952 115.8135 116.3055 116.5692 116.6865 117.2406 117.3839 117.5418 117.8267 118.1181 118.5504 119.1953 119.7457 120.0129 120.2549 120.8653 120.9627 121.6512 122.1062 122.8184 123.7707 124.4298 124.6761 124.9304 125.2558 125.7531 126.2503 126.9389 127.4461 127.6814 127.9432 128.7952 128.9397 129.2189 129.6862 130.1940 130.3725 130.6723 130.9885 131.5465 131.7265 132.3079 132.6162 133.2534 133.9777 134.0561 134.6803 134.8386 135.2053 135.4864 135.9063 136.3371 136.6662 136.9193 137.2379 137.9527 138.0210 138.8216 139.2407 139.3958 140.0311 140.3587 140.6749 140.7248 140.9956 141.5182 141.7881 141.9626 142.1493 142.3202 142.5898 142.6415 142.8292 142.9481 143.3699 143.9311 144.1934 144.3344 144.7857 145.0623 145.4527 145.6204 145.9214 146.0805 146.4090 146.5354 147.1517 147.8541 148.0467 148.4278 148.5133 148.9246 149.0578 149.4716 149.6892 149.9095 150.2061 150.6896 151.5111 151.8144 151.8782 152.2861 152.6372 153.6421 153.7757 154.3734 154.6677 154.9674 155.5017 155.8997 155.9672 156.2108 156.8514 157.1162 157.5327 157.7681 158.2896 159.0591 159.6191 160.0953 160.6014 160.8441 161.4374 162.4100 163.4418 163.7485 164.5957 165.5103 166.9058 168.0853 168.4197 168.5481 169.5857 171.2434 172.5440 173.5648 175.1138 176.2290 177.0683 177.2623 177.8091 179.0123 179.0961 181.5529 186.1758 186.5698 187.0490 187.6831 189.0259 189.5935 189.8106 190.1845 191.5108 191.9598 192.8747 193.7612 197.7015 202.0099 202.7332 203.2095 203.6861 204.2771 204.8665 206.9387 220.8832 221.4358 222.8406 224.7290 228.0466 244.9294 258.9570 261.4761 294.2693 295.7092 311.0695 560.9407 613.3714 624.9649 637.6562 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