Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-.7954,.9991,2.4591;-4.3797,-1.6623,-.4705;1.7866,.494,-1.7852;2.5338,.5624,1.5733;1.7267,1.0447,-.5079;3.2535,-.6884,-.416;3.0607,-.1464,-1.8251;2.4845,.3573,.3758;2.5366,-2.0278,-.2226;4.7092,-.7727,.0022;.5393,1.8183,-.2548;-.7152,.9787,-.2644;-1.3602,.5384,.8889;-1.263,.5903,-1.4857;-2.4886,-.2681,.8385;-2.3819,-.219,-1.5692;-2.982,-.6472,-.3968;3.8373,.5853,-2.079;3.02,-.9107,-2.6006;1.4934,-1.9863,-.5423;3.0342,-2.8033,-.8072;2.5547,-2.3341,.824;5.2146,.1894,-.0947;4.8017,-1.0999,1.0381;5.2415,-1.494,-.6201;.4699,2.5961,-1.0171;.689,2.3241,.6968;-.8077,.9392,-2.4034;-2.9705,-.5927,1.7505;-2.778,-.505,-2.5337; 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 980 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 731 ENuc 1469.0342663607 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 7.780e-06 Time for diagonalization 0.204 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.354 sec 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-.7954,.9991,2.4591;-4.3797,-1.6623,-.4705;1.7865,.494,-1.7852;2.5338,.5624,1.5733;1.7267,1.0447,-.5079;3.2535,-.6884,-.416;3.0607,-.1464,-1.8251;2.4845,.3573,.3758;2.5366,-2.0278,-.2226;4.7092,-.7727,.0022;.5393,1.8183,-.2548;-.7152,.9787,-.2644;-1.3602,.5384,.8889;-1.263,.5903,-1.4857;-2.4886,-.2681,.8385;-2.3819,-.219,-1.5692;-2.982,-.6472,-.3968;3.8373,.5853,-2.079;3.02,-.9107,-2.6006;1.4934,-1.9863,-.5423;3.0342,-2.8033,-.8072;2.5547,-2.3341,.824;5.2146,.1894,-.0947;4.8017,-1.0999,1.0381;5.2415,-1.494,-.6201;.4699,2.5961,-1.0171;.689,2.3241,.6968;-.8077,.9392,-2.4034;-2.9705,-.5927,1.7505;-2.778,-.505,-2.5337; 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" 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-.7954,.9991,2.4591;-4.3797,-1.6623,-.4705;1.7866,.494,-1.7852;2.5338,.5624,1.5733;1.7267,1.0447,-.5079;3.2535,-.6884,-.416;3.0607,-.1464,-1.8251;2.4845,.3573,.3758;2.5366,-2.0278,-.2226;4.7092,-.7727,.0022;.5393,1.8183,-.2548;-.7152,.9787,-.2644;-1.3602,.5384,.8889;-1.263,.5903,-1.4857;-2.4886,-.2681,.8385;-2.3819,-.219,-1.5692;-2.982,-.6472,-.3968;3.8373,.5853,-2.079;3.02,-.9107,-2.6006;1.4934,-1.9863,-.5423;3.0342,-2.8033,-.8072;2.5547,-2.3341,.824;5.2146,.1894,-.0947;4.8017,-1.0999,1.0381;5.2415,-1.494,-.6201;.4699,2.5961,-1.0171;.689,2.3241,.6968;-.8077,.9392,-2.4034;-2.9705,-.5927,1.7505;-2.778,-.505,-2.5337; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 1704 GEPOL Volume 1945.2834 GEPOL Surface-area 1057.9693 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1590.77127148 1469.03426636 -3059.80553784 -5102.73893203 2042.93339419 -0.02288383 -3177.32220113 1586.55092965 2.00266007 71.000202019114 71.000202019114 142.000404038227 -106.942047648209 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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94.4447 94.5713 94.6928 94.8494 95.0074 95.4054 95.5491 95.7380 96.1109 96.4314 96.6323 96.8479 97.1660 97.2870 97.6445 97.6951 97.9839 98.3773 98.5929 98.9386 99.0548 99.5075 99.7395 99.8761 100.0296 100.1514 100.6233 100.7010 101.1091 101.1807 101.5402 101.7349 102.3188 102.6805 102.9484 103.0327 103.2438 103.2874 104.0471 104.1994 104.2928 104.5492 104.7620 104.9181 105.0263 105.3232 105.5176 105.8661 106.2542 106.2694 106.8432 107.1513 107.2626 107.6971 108.0195 108.3710 108.5620 109.1661 109.7271 109.9690 110.3153 110.5763 110.6740 110.9588 111.3496 111.4587 112.1950 112.2262 112.3933 112.8264 112.9533 113.0793 113.2666 113.5966 113.7325 113.8079 114.1644 114.3052 114.8225 114.9229 115.2161 115.5075 116.0587 116.0828 116.2548 116.4360 116.6246 116.8713 117.0451 117.4441 117.5233 117.8401 117.9007 117.9982 118.3163 118.7250 118.9792 119.1318 119.3667 119.6403 119.7184 119.8975 120.2342 120.3578 121.3205 121.4241 121.8861 121.9482 122.2936 122.7596 122.9961 123.4225 123.6605 124.6433 125.1257 125.9195 126.4095 126.6647 127.3917 127.5883 127.6957 128.5406 128.6808 129.2788 129.5086 129.7212 130.1850 130.3365 130.7263 130.9830 131.5113 131.6206 132.0374 132.3731 132.7169 132.9532 133.4378 133.5975 133.9213 134.0649 134.1862 134.4830 134.6782 135.0516 135.4455 135.5605 135.8350 135.9375 136.6694 138.1824 138.4144 139.3180 139.4930 140.4302 141.2952 141.9377 142.1734 142.6198 142.8423 143.4664 143.7375 144.1528 144.4770 144.9332 145.7294 145.8997 146.1670 146.2871 146.5723 146.7970 146.9642 147.0551 147.8072 148.0595 148.5926 149.0264 149.1863 150.1096 150.5053 150.6905 150.9172 151.1700 151.4431 151.7993 152.2175 153.0705 154.1393 154.3423 155.1299 155.3303 155.4756 156.6164 156.9579 157.1917 157.4118 158.1250 158.2593 158.6229 159.1776 159.2902 159.5758 159.8852 160.3641 161.0080 163.9924 164.3500 165.4255 166.1175 167.1269 169.7040 172.1851 174.1527 176.6136 177.6837 178.8841 181.7436 187.0368 187.5645 189.4274 190.4721 191.6251 195.0218 196.2894 197.0127 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