Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C 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 H H H H H H H H H H H H H 1 1 1 2 2 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.0359,-2.1786,-1.3506;.4101,2.783,.2459;.3029,1.5388,-1.6366;.8512,-1.2934,.365;1.8979,1.1809,-.0652;2.5212,.0812,-.7576;3.9938,-.0857,-.3434;1.7672,-1.2428,-.6065;-.033,-2.417,.6232;4.7971,1.1649,-.6809;4.1697,-.4783,1.1198;-1.4668,-2.0102,.3568;.1743,-2.9439,2.0373;.8213,1.8181,-.574;-2.1845,-2.5807,-.6863;-2.0932,-1.0326,1.1284;-4.1163,-1.2084,-.1904;-3.4898,-2.187,-.9548;-3.3939,-.6398,.8584;-.7501,3.5604,-.1204;-5.5288,-.7856,-.4643;-.6536,4.8475,.6698;-2.0202,2.7916,.1845;2.5115,.2962,-1.8298;4.3774,-.9042,-.9579;.2378,-3.2023,-.0825;5.8608,.9888,-.5145;4.5103,2.0187,-.0641;4.6708,1.4525,-1.7264;3.6631,-1.4131,1.3644;5.2281,-.621,1.3423;3.8051,.2879,1.8084;.7189,-.469,.9324;2.281,1.5014,.812;1.2016,-3.2841,2.1726;-.0293,-2.1786,2.7882;-.4882,-3.7874,2.232;-1.719,-3.3394,-1.3048;-1.5639,-.5605,1.9491;-4.0236,-2.646,-1.7789;-3.8547,.1281,1.4696;-.7014,3.7889,-1.1878;-6.2245,-1.2552,.235;-5.6511,.293,-.3589;-5.8444,-1.0613,-1.4702;.2692,5.386,.4496;-1.4866,5.5002,.4087;-.6983,4.6638,1.7449;-2.0793,2.5358,1.244;-2.0968,1.8755,-.4;-2.8873,3.4072,-.0586; 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 1435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 1105 ENuc 2062.9371296630 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 6.068e-06 Time for diagonalization 0.420 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.207 sec Total time needed 0.633 sec 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.0359,-2.1786,-1.3506;.4101,2.783,.2459;.3029,1.5388,-1.6366;.8512,-1.2934,.365;1.8979,1.1809,-.0652;2.5212,.0812,-.7576;3.9938,-.0857,-.3434;1.7672,-1.2428,-.6065;-.033,-2.417,.6232;4.7971,1.1649,-.6809;4.1697,-.4783,1.1198;-1.4668,-2.0102,.3568;.1743,-2.9439,2.0373;.8213,1.8181,-.574;-2.1845,-2.5807,-.6863;-2.0932,-1.0326,1.1284;-4.1163,-1.2084,-.1904;-3.4898,-2.187,-.9548;-3.3939,-.6398,.8584;-.7501,3.5604,-.1204;-5.5288,-.7856,-.4643;-.6536,4.8475,.6698;-2.0202,2.7916,.1845;2.5115,.2962,-1.8298;4.3774,-.9042,-.9579;.2378,-3.2023,-.0825;5.8608,.9888,-.5145;4.5103,2.0187,-.0641;4.6708,1.4525,-1.7264;3.6631,-1.4131,1.3644;5.2281,-.621,1.3423;3.8051,.2879,1.8084;.7189,-.469,.9324;2.281,1.5014,.812;1.2016,-3.2841,2.1726;-.0293,-2.1786,2.7882;-.4882,-3.7874,2.232;-1.719,-3.3394,-1.3048;-1.5639,-.5605,1.9491;-4.0236,-2.646,-1.7789;-3.8547,.1281,1.4696;-.7014,3.7889,-1.1878;-6.2245,-1.2552,.235;-5.6511,.293,-.3589;-5.8444,-1.0613,-1.4702;.2692,5.386,.4496;-1.4866,5.5002,.4087;-.6983,4.6638,1.7449;-2.0793,2.5358,1.244;-2.0968,1.8755,-.4;-2.8873,3.4072,-.0586; 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" 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.0359,-2.1786,-1.3506;.4101,2.783,.2459;.3029,1.5388,-1.6366;.8512,-1.2934,.365;1.8979,1.1809,-.0652;2.5212,.0812,-.7576;3.9938,-.0857,-.3434;1.7672,-1.2428,-.6065;-.033,-2.417,.6232;4.7971,1.1649,-.6809;4.1697,-.4783,1.1198;-1.4668,-2.0102,.3568;.1743,-2.9439,2.0373;.8213,1.8181,-.574;-2.1845,-2.5807,-.6863;-2.0932,-1.0326,1.1284;-4.1163,-1.2084,-.1904;-3.4898,-2.187,-.9548;-3.3939,-.6398,.8584;-.7501,3.5604,-.1204;-5.5288,-.7856,-.4643;-.6536,4.8475,.6698;-2.0202,2.7916,.1845;2.5115,.2962,-1.8298;4.3774,-.9042,-.9579;.2378,-3.2023,-.0825;5.8608,.9888,-.5145;4.5103,2.0187,-.0641;4.6708,1.4525,-1.7264;3.6631,-1.4131,1.3644;5.2281,-.621,1.3423;3.8051,.2879,1.8084;.7189,-.469,.9324;2.281,1.5014,.812;1.2016,-3.2841,2.1726;-.0293,-2.1786,2.7882;-.4882,-3.7874,2.232;-1.719,-3.3394,-1.3048;-1.5639,-.5605,1.9491;-4.0236,-2.646,-1.7789;-3.8547,.1281,1.4696;-.7014,3.7889,-1.1878;-6.2245,-1.2552,.235;-5.6511,.293,-.3589;-5.8444,-1.0613,-1.4702;.2692,5.386,.4496;-1.4866,5.5002,.4087;-.6983,4.6638,1.7449;-2.0793,2.5358,1.244;-2.0968,1.8755,-.4;-2.8873,3.4072,-.0586; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3004 GEPOL Volume 2343.2898 GEPOL Surface-area 1389.5498 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1038.16554795 2062.93712966 -3101.10267761 -5511.19534359 2410.09266598 -0.04236446 -2071.56443712 1033.39888917 2.00461260 86.999903927476 86.999903927476 173.999807854953 -101.561835583623 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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14.8318 15.0220 15.0686 15.0888 15.1657 15.2023 15.2647 15.3325 15.4581 15.5631 15.6854 15.8077 15.9013 16.0599 16.1768 16.2157 16.2334 16.3832 16.4980 16.6332 16.6971 16.7861 16.8901 16.9808 17.0860 17.3063 17.3894 17.5028 17.7711 17.8752 17.9967 18.0865 18.2954 18.5348 18.6336 18.7106 18.8037 19.0161 19.2359 19.4331 19.4792 19.6871 19.8072 19.9102 20.1845 20.2715 20.3884 20.5127 20.5685 20.9114 21.0247 21.2470 21.3877 21.5689 21.7677 21.8111 21.9829 22.0148 22.1598 22.4646 22.6938 22.8944 22.9747 23.2098 23.2742 23.6476 23.7786 23.9125 24.0361 24.0847 24.2208 24.3860 24.5763 24.7851 24.8367 24.9475 25.1082 25.3150 25.6318 25.8127 25.8784 25.9401 26.1987 26.2466 26.5619 26.6516 26.8197 26.9705 27.0139 27.1783 27.3943 27.5169 27.6328 27.7743 27.9399 27.9997 28.1639 28.3419 28.3819 28.5130 28.5824 28.7755 28.8776 28.9629 29.0173 29.1440 29.2239 29.2708 29.3458 29.5454 29.6803 29.9246 30.0028 30.1261 30.1495 30.4420 30.5027 30.7043 30.7847 30.9939 31.1961 31.2666 31.3771 31.6645 31.7094 31.8420 31.8727 32.0159 32.2756 32.5610 32.6225 32.7153 32.9082 32.9495 33.1990 33.3409 33.4551 33.4708 33.5709 33.7535 33.9837 34.2304 34.2606 34.4821 34.6001 34.6389 34.9242 34.9898 35.0763 35.2455 35.3732 35.5581 35.6367 35.8237 36.1187 36.3322 36.3956 36.5867 36.7134 36.9792 37.0089 37.1980 37.4293 37.5614 37.6474 37.8244 37.9465 37.9664 38.1409 38.3784 38.5077 38.7245 38.9161 39.0597 39.1003 39.2476 39.3263 39.5573 39.7710 39.8438 39.8791 40.0172 40.1938 40.4399 40.4982 40.6072 40.8431 41.0146 41.1220 41.2450 41.4049 41.4133 41.5032 41.6449 41.8765 41.9474 42.0879 42.1393 42.2301 42.3873 42.6439 42.7389 42.7877 42.8020 43.0578 43.2075 43.2966 43.3674 43.5939 43.6250 43.6944 43.8398 43.9220 43.9509 44.1271 44.1711 44.4394 44.4782 44.7452 44.8245 44.8547 45.0531 45.2163 45.2359 45.4418 45.6321 45.7232 45.8091 45.9699 46.0588 46.2010 46.2381 46.3820 46.5216 46.6847 46.8891 46.9576 47.0642 47.1367 47.3938 47.6105 47.6896 47.8693 48.0635 48.1810 48.2552 48.5322 48.7183 49.0629 49.1105 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79.1306 79.3858 79.5329 79.5876 79.6339 79.7613 79.8962 79.9905 80.1595 80.1821 80.3887 80.4647 80.5448 80.7513 80.8765 81.0378 81.1475 81.2852 81.5639 81.7198 81.8648 81.9778 82.1259 82.2876 82.3576 82.5549 82.6407 82.7367 82.8776 83.1181 83.4694 83.6858 83.7434 83.8881 84.1350 84.3395 84.3823 84.4935 84.5081 84.7244 84.7949 84.9796 85.1285 85.2190 85.3132 85.3813 85.4746 85.5509 85.6318 85.7869 85.9632 86.0546 86.2186 86.4703 86.5848 86.6621 86.6994 86.9634 87.0403 87.1019 87.2730 87.5175 87.6205 87.6817 87.9570 88.0580 88.2127 88.2798 88.4531 88.5062 88.7050 88.7493 88.8175 89.0065 89.0898 89.3248 89.4618 89.5778 89.7669 89.8868 90.0095 90.0550 90.2024 90.3752 90.4447 90.8317 90.9700 91.0060 91.4242 91.4927 91.6554 91.8514 91.8721 92.0736 92.2291 92.2743 92.5289 92.6020 92.7287 93.0478 93.1226 93.2193 93.3850 93.4518 93.5421 93.7573 93.8619 94.0506 94.2026 94.2879 94.4102 94.4663 94.5937 94.7044 94.8078 94.8837 95.0282 95.1763 95.2865 95.6121 95.6331 95.7949 96.0302 96.3145 96.4034 96.5119 96.6987 96.9124 97.0170 97.0355 97.3178 97.4711 97.5208 97.6105 97.7460 98.0368 98.1539 98.2714 98.4881 98.5776 98.7003 98.9537 99.0173 99.0717 99.2809 99.2886 99.3786 99.7021 99.7707 99.8353 100.0008 100.0606 100.1332 100.3096 100.3819 100.5090 100.6561 100.7256 101.0256 101.1011 101.2503 101.3852 101.5540 101.7170 101.9775 102.0528 102.3675 102.5248 102.8189 103.0100 103.1052 103.3156 103.5672 103.7201 103.8599 103.8893 104.1637 104.4146 104.5579 104.7608 105.0462 105.2644 105.4193 105.4674 105.5143 105.9529 106.1082 106.2445 106.3354 106.4238 106.6049 106.6730 106.8495 107.0998 107.3871 107.5032 107.8098 107.9272 108.0229 108.2342 108.4091 108.6059 108.7386 108.8987 109.0628 109.1938 109.2758 109.3529 109.5099 109.6329 110.0374 110.1451 110.2317 110.3216 110.4262 110.4935 110.6596 110.7980 110.8538 111.0504 111.1693 111.3565 111.3946 111.6413 111.8024 111.8999 112.1310 112.3516 112.3675 112.5203 112.7391 112.9257 113.0396 113.1961 113.3526 113.5623 113.5714 113.7500 113.8952 113.9962 114.1748 114.3060 114.4561 114.6193 114.6991 114.8317 114.9485 115.0358 115.2262 115.4303 115.5712 115.7220 115.8124 115.9811 116.0678 116.2182 116.3682 116.4166 116.5151 116.7388 116.7820 117.1330 117.2089 117.2244 117.2949 117.4744 117.5848 117.8075 118.0005 118.2321 118.3445 118.5912 118.8783 118.9537 119.0725 119.2391 119.2861 119.4019 119.6647 119.8655 119.9183 120.0973 120.2305 120.4324 120.5992 120.6883 120.8352 120.9944 121.1556 121.3821 121.5192 121.7331 121.9747 122.0880 122.2378 122.3831 122.6501 122.8073 123.0905 123.3217 123.3883 123.6038 123.8640 124.0817 124.3909 124.5312 125.2362 125.3450 125.4871 125.6053 125.7010 126.0578 126.1584 126.3573 126.8456 127.2927 127.3652 127.7418 127.8964 128.0351 128.2125 128.4910 128.7839 128.8393 129.0319 129.0725 129.3091 129.4230 129.5744 129.8155 130.0893 130.5294 130.5556 130.6434 131.2524 131.6583 131.8574 132.0197 132.1071 132.1737 132.4524 132.5714 132.6593 132.7512 132.9285 133.1364 133.2878 133.5792 133.7151 133.9081 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