Orca 4.2.1 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 28 29 30 31 32 Cl Cl N N N C 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 H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-.0587,.3885,2.8184;4.1194,1.6126,-.2782;-1.317,-2.1952,-.8736;-1.2592,-2.9957,.1901;.1095,-3.7363,-1.4186;-1.6765,-.0227,.2251;-2.6075,1.198,.3032;-2.1254,-.9968,-.8637;-.226,.3757,.1006;-2.6253,2.1161,-.9124;.5821,.5848,1.2178;.3716,.5885,-1.1408;-3.557,3.3017,-.7075;1.913,.9624,1.1184;1.6957,.9685,-1.278;-.4928,-2.6428,-1.8219;2.4599,1.1471,-.1384;-.3929,-3.9043,-.1811;-1.7978,-.5602,1.1674;-3.6218,.8341,.4965;-2.327,1.78,1.1859;-2.0835,-.5725,-1.8657;-3.164,-1.2769,-.6827;-1.6181,2.4868,-1.1196;-2.9411,1.5662,-1.8038;-.2087,.4646,-2.0456;-3.5605,3.9589,-1.5782;-3.2536,3.9007,.1535;-4.5857,2.9784,-.5365;2.5091,1.1084,2.0084;2.118,1.1204,-2.2616;-.3737,-2.1539,-2.7762;-.1169,-4.7242,.4639; 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 Number of auxiliary basis functions 1051 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 790 ENuc 1559.4724365662 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.622e-06 Time for diagonalization 0.322 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.479 sec 17 17 7 7 7 6 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 1 1 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-.0587,.3885,2.8184;4.1194,1.6126,-.2782;-1.317,-2.1952,-.8736;-1.2592,-2.9957,.1901;.1095,-3.7363,-1.4186;-1.6765,-.0227,.2251;-2.6075,1.198,.3032;-2.1254,-.9968,-.8637;-.226,.3757,.1006;-2.6253,2.1161,-.9124;.5821,.5848,1.2178;.3716,.5885,-1.1408;-3.557,3.3017,-.7075;1.913,.9624,1.1184;1.6957,.9685,-1.278;-.4928,-2.6428,-1.8219;2.4599,1.1471,-.1384;-.3929,-3.9043,-.1811;-1.7978,-.5602,1.1674;-3.6218,.8341,.4965;-2.327,1.78,1.1859;-2.0835,-.5725,-1.8657;-3.164,-1.2769,-.6827;-1.6181,2.4868,-1.1196;-2.9411,1.5662,-1.8038;-.2087,.4646,-2.0456;-3.5605,3.9589,-1.5782;-3.2536,3.9007,.1535;-4.5857,2.9784,-.5365;2.5091,1.1084,2.0084;2.118,1.1204,-2.2616;-.3737,-2.1539,-2.7762;-.1169,-4.7242,.4639; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-.0587,.3885,2.8184;4.1194,1.6126,-.2782;-1.317,-2.1952,-.8736;-1.2592,-2.9957,.1901;.1095,-3.7363,-1.4186;-1.6765,-.0227,.2251;-2.6075,1.198,.3032;-2.1254,-.9968,-.8637;-.226,.3757,.1006;-2.6253,2.1161,-.9124;.5821,.5848,1.2178;.3716,.5885,-1.1408;-3.557,3.3017,-.7075;1.913,.9624,1.1184;1.6957,.9685,-1.278;-.4928,-2.6428,-1.8219;2.4599,1.1471,-.1384;-.3929,-3.9043,-.1811;-1.7978,-.5602,1.1674;-3.6218,.8341,.4965;-2.327,1.78,1.1859;-2.0835,-.5725,-1.8657;-3.164,-1.2769,-.6827;-1.6181,2.4868,-1.1196;-2.9411,1.5662,-1.8038;-.2087,.4646,-2.0456;-3.5605,3.9589,-1.5782;-3.2536,3.9007,.1535;-4.5857,2.9784,-.5365;2.5091,1.1084,2.0084;2.118,1.1204,-2.2616;-.3737,-2.1539,-2.7762;-.1169,-4.7242,.4639; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.3s) GEPOL surface points 1244 GEPOL Volume 2209.7425 GEPOL Surface-area 1098.7756 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1589.16583933 1559.47243657 -3148.63827590 -5275.77851928 2127.14024338 -0.02255280 -3174.05277435 1584.88693502 2.00269982 73.999921900214 73.999921900214 147.999843800428 -108.645404534521 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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64.8710 65.1145 65.5813 65.5967 65.8004 65.9707 66.2254 66.3275 66.5471 66.7850 67.0332 67.0739 67.2480 68.0635 68.4130 69.2014 69.9387 70.1581 70.2691 70.6848 70.8264 71.1614 72.0357 72.5188 72.9068 73.1286 73.7604 73.8081 74.1804 74.3738 74.7739 74.9203 75.1393 75.3203 75.4915 75.8305 76.4468 76.7728 76.9582 77.5733 77.8144 77.9019 78.1261 78.5026 78.8010 79.0143 79.4358 79.5455 79.7832 80.0723 80.1967 80.2756 80.7637 81.0492 81.0993 81.3335 81.4196 81.4830 81.6441 81.9317 82.0206 82.2847 82.5041 82.6208 82.7405 82.9264 83.0570 83.2232 83.5256 83.9832 83.9905 84.1915 84.4825 84.5016 84.7493 84.9169 85.0304 85.3419 85.7834 86.0480 86.1346 86.2764 86.5796 86.8785 87.1615 87.3101 87.4403 87.7671 87.9428 87.9545 88.1628 88.3184 88.5450 88.5639 88.7409 89.1576 89.3051 89.4732 89.5066 89.8001 89.8804 89.8902 90.1069 90.5243 90.6820 90.7251 90.9244 91.0797 91.3061 91.5172 91.6797 91.8226 92.0100 92.4827 93.0094 93.1247 93.1995 93.6560 93.6904 93.8030 93.8559 94.1777 94.4903 94.7073 94.7923 95.0291 95.3714 95.5089 95.9277 96.1102 96.2855 96.6771 96.9232 97.0514 97.3128 97.4524 97.8939 98.1094 98.5854 98.7489 99.0590 99.2278 99.3645 99.7155 99.8611 100.1247 100.5108 100.5499 100.7811 100.9251 101.3167 101.4883 101.6128 101.7787 101.9914 102.2260 102.5202 102.7088 102.9326 103.3078 103.5075 103.5432 103.9549 104.1148 104.3791 104.5782 104.7415 105.0635 105.3798 105.5189 106.1776 106.3809 106.5657 106.7375 106.8673 107.0388 107.3069 107.5875 107.6517 107.8678 108.1786 108.5167 108.6807 108.8745 109.2253 109.3657 109.5047 109.7738 109.9862 110.2981 110.5873 110.7622 110.9229 111.0933 111.1299 111.5190 111.8252 112.0613 112.4104 112.4733 112.6754 112.9564 113.1721 113.2240 113.7071 113.8948 114.1193 114.3807 114.5015 114.6875 115.0110 115.3852 115.4277 115.5230 115.6561 116.0962 116.4165 116.7508 116.8010 116.9442 117.1098 117.7224 117.9003 118.1021 118.2849 118.3768 118.7503 118.9013 119.2417 119.3354 119.7706 119.9004 120.0982 120.4826 120.8591 120.8869 121.0713 121.3207 122.0902 122.1013 122.5605 122.6711 122.7327 123.5304 123.7690 124.0451 124.0818 124.3351 125.3033 126.2958 126.4053 126.5430 126.8527 127.0548 127.9153 128.3174 128.5293 128.6766 129.0489 129.2885 129.9456 130.2901 130.7398 131.1634 131.3244 131.6575 131.7792 132.1617 132.5534 132.7680 132.8777 133.1557 133.5741 133.7376 133.7883 134.0998 134.4962 134.9309 135.1284 135.2274 135.5681 135.9596 136.0973 136.4784 136.8377 136.9121 137.1050 137.4231 137.8159 138.2819 138.5351 138.7268 138.8318 139.2803 139.6177 140.2034 140.5990 140.9675 141.3979 141.7331 141.8306 142.6186 143.0407 143.2331 143.5955 143.9980 144.2809 144.4842 145.0680 145.2278 145.3670 146.0216 146.4647 146.8771 147.0255 147.5883 147.8178 148.0154 148.3014 148.8896 149.2163 149.3556 149.7186 150.0255 150.1569 150.7828 150.9393 152.3853 152.4139 152.6026 153.0315 153.3622 153.6115 154.1623 154.4833 154.6758 154.8180 155.1649 156.0435 156.1862 156.6579 157.0012 157.2462 157.8446 157.9443 158.3717 158.6599 158.8552 159.2770 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28 29 30 31 32 Cl Cl N N N C 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 H H 17.0856 17.0879 6.8800 7.3498 7.4152 5.8760 6.1511 6.1667 5.9062 6.0845 6.0365 6.2638 6.2934 6.1284 6.1413 5.9255 5.9156 5.9347 0.9183 0.9136 0.9238 0.8783 0.8706 0.9320 0.9352 0.8431 0.9078 0.9180 0.9168 0.8776 0.8539 0.8299 0.8388 17.0000 17.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 -0.0856 -0.0879 0.1200 -0.3498 -0.4152 0.1240 -0.1511 -0.1667 0.0938 -0.0845 -0.0365 -0.2638 -0.2934 -0.1284 -0.1413 0.0745 0.0844 0.0653 0.0817 0.0864 0.0762 0.1217 0.1294 0.0680 0.0648 0.1569 0.0922 0.0820 0.0832 0.1224 0.1461 0.1701 0.1612 1.2397 1.2158 3.3596 2.8802 3.0287 3.6900 3.9009 3.9238 3.4064 3.8416 4.0054 3.8943 3.9596 4.0547 4.0699 4.0456 3.8788 4.0452 1.0533 1.0093 1.0153 0.9936 1.0058 1.0053 1.0066 0.9924 1.0024 1.0002 1.0003 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