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 O O N N 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 1 1 2 2 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 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0956,.1025,-.4411;-1.2624,1.5008,1.1165;3.957,-.8394,.1652;-.0591,.9144,-.7196;2.1821,.898,.3816;2.7667,-.2523,-.4255;1.1278,1.6757,-.3962;4.5876,-1.7487,-.766;3.6776,-1.5108,1.4154;-3.3484,.0522,.247;-4.3048,-.7771,-.5819;-1.1418,.8865,.0733;-5.6732,-.8485,.0792;1.7468,.5489,1.3214;2.9849,1.5934,.6423;3.0466,.1331,-1.4113;1.9899,-1.017,-.6036;.8326,2.5606,.167;1.5532,2.0349,-1.3354;-.0578,.3497,-1.5543;3.9584,-2.6119,-1.0371;5.5147,-2.1393,-.3424;4.8446,-1.2263,-1.6894;2.9445,-2.3281,1.3182;3.2977,-.8127,2.1615;4.5965,-1.9395,1.8189;-3.7449,1.0622,.382;-3.2154,-.3909,1.2381;-4.4003,-.3378,-1.5784;-3.9037,-1.7853,-.7137;-6.1094,.1441,.2052;-6.3666,-1.4361,-.5227;-5.62,-1.3136,1.0652; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 827.1525769414 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 9.401e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.257 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0956,.1025,-.4411;-1.2624,1.5008,1.1165;3.957,-.8394,.1652;-.0591,.9144,-.7196;2.1821,.898,.3816;2.7667,-.2523,-.4255;1.1277,1.6757,-.3962;4.5876,-1.7487,-.766;3.6776,-1.5108,1.4154;-3.3484,.0522,.247;-4.3048,-.7771,-.5819;-1.1418,.8865,.0733;-5.6732,-.8485,.0792;1.7468,.5489,1.3214;2.9849,1.5934,.6423;3.0466,.1331,-1.4113;1.9899,-1.017,-.6036;.8326,2.5606,.167;1.5532,2.0349,-1.3354;-.0578,.3497,-1.5543;3.9584,-2.6119,-1.0371;5.5147,-2.1393,-.3424;4.8446,-1.2263,-1.6894;2.9445,-2.3281,1.3182;3.2977,-.8127,2.1615;4.5965,-1.9395,1.8189;-3.7449,1.0622,.382;-3.2154,-.3909,1.2381;-4.4003,-.3378,-1.5784;-3.9037,-1.7853,-.7137;-6.1094,.1441,.2052;-6.3666,-1.4361,-.5227;-5.62,-1.3136,1.0652; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0956,.1025,-.4411;-1.2624,1.5008,1.1165;3.957,-.8394,.1652;-.0591,.9144,-.7196;2.1821,.898,.3816;2.7667,-.2523,-.4255;1.1278,1.6757,-.3962;4.5876,-1.7487,-.766;3.6776,-1.5108,1.4154;-3.3484,.0522,.247;-4.3048,-.7771,-.5819;-1.1418,.8865,.0733;-5.6732,-.8485,.0792;1.7468,.5489,1.3214;2.9849,1.5934,.6423;3.0466,.1331,-1.4113;1.9899,-1.017,-.6036;.8326,2.5606,.167;1.5532,2.0349,-1.3354;-.0578,.3497,-1.5543;3.9584,-2.6119,-1.0371;5.5147,-2.1393,-.3424;4.8446,-1.2263,-1.6894;2.9445,-2.3281,1.3182;3.2977,-.8127,2.1615;4.5965,-1.9395,1.8189;-3.7449,1.0622,.382;-3.2154,-.3909,1.2381;-4.4003,-.3378,-1.5784;-3.9037,-1.7853,-.7137;-6.1094,.1441,.2052;-6.3666,-1.4361,-.5227;-5.62,-1.3136,1.0652; 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 2009 GEPOL Volume 1447.2751 GEPOL Surface-area 909.7787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06291847 827.15257694 -1442.21549541 -2475.93156701 1033.71607159 -0.02228778 -1227.26479900 612.20188052 2.00467336 52.000119199324 52.000119199324 104.000238398649 -59.907752175621 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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58.6224 58.7268 59.2661 59.7572 59.9405 60.3377 60.9364 61.1513 61.2563 61.7062 62.0204 62.1301 63.4984 63.7848 63.9994 64.6823 65.0883 65.6760 66.2922 66.9231 67.3472 67.5349 68.0555 69.7477 69.9895 70.4023 70.7228 70.7394 71.4700 71.5636 71.5905 72.1486 72.3263 72.5187 72.8832 72.9754 73.3881 73.4286 73.5915 73.9747 74.0580 74.4469 74.9887 75.3202 75.5293 75.8898 76.2413 76.9529 77.3393 77.5748 77.9697 78.4082 78.5471 79.3352 79.4494 79.5550 79.8408 79.9960 80.3066 80.3905 80.4040 80.5797 81.0207 81.0524 81.2259 81.3553 81.5197 81.8594 82.0371 82.2102 82.6874 82.8489 82.9984 83.1378 83.6267 83.7470 83.9946 84.4417 84.7162 84.8019 85.1434 85.3070 85.7849 85.8440 86.0552 86.2051 86.3351 86.4783 86.7244 86.8450 87.1194 87.2649 87.5384 87.9125 88.1814 88.3319 88.5583 88.8876 89.0801 89.3764 89.3984 89.5224 89.7572 90.0277 90.1092 90.1367 90.3422 90.3902 90.8038 91.0022 91.3155 91.5547 91.7539 91.9794 92.2114 92.2835 92.8415 93.4233 93.6196 93.7638 93.9154 94.0566 94.3154 94.7114 94.9736 95.3271 95.6067 95.7450 96.7700 96.8465 97.0662 97.2006 97.2878 97.4993 97.9000 98.2693 98.3012 98.5808 98.7808 99.2415 99.4790 99.7893 100.1694 100.2207 100.2785 100.3147 101.1239 101.2287 101.2811 101.7662 101.8875 102.1636 102.2743 102.3340 102.6239 102.9527 103.3388 103.5258 104.0864 104.1529 104.2393 104.7808 105.2447 105.5257 105.8006 105.9933 106.3778 106.4606 106.8927 106.9503 107.2341 107.4408 107.7513 107.9794 108.1208 108.2126 108.2786 108.5272 108.8234 108.8937 109.0126 109.5360 109.6407 109.8811 110.0460 110.2079 110.7283 110.9588 111.1999 111.7948 111.9782 112.0686 112.3245 112.7155 112.7881 113.0521 113.3877 113.6860 113.7885 113.9113 113.9654 114.4084 114.5140 114.8952 115.0047 115.3365 115.5340 115.6086 115.7539 116.0453 116.4343 116.7596 117.0549 117.2761 117.4654 117.6350 117.8226 118.0242 118.2685 118.3637 118.6512 118.7904 118.9383 119.3290 119.5219 119.8542 120.0316 120.2634 120.3313 120.4452 121.1783 121.5134 121.6484 121.8260 121.9599 122.1771 122.4282 122.7932 123.4919 124.0233 124.9761 125.1200 125.6311 125.7520 126.0803 126.3419 127.3019 127.9113 127.9398 128.3014 128.4162 128.7354 129.0566 129.6721 130.0135 130.2213 130.4160 131.0479 131.4019 131.7006 132.0168 132.3011 132.7616 133.4132 133.6364 133.8930 134.3167 134.6232 134.9281 135.2012 135.3815 135.7100 136.3652 136.4173 136.5999 136.9226 137.5096 137.5839 137.6819 137.9605 138.4102 138.8393 139.4310 139.6188 140.2736 140.4190 140.5099 141.0249 141.5299 141.6263 142.3242 142.9751 143.4450 143.9672 144.3693 144.5635 144.7595 144.8899 145.3606 145.6900 145.9047 146.0568 146.7271 147.0706 147.4343 147.5716 148.1260 148.2610 148.2662 148.5299 148.7704 148.8391 149.2552 149.4578 149.5170 149.7876 150.4850 151.2017 151.5613 151.6340 151.9952 152.1368 152.3211 152.6034 152.8502 153.0900 153.6216 153.8202 153.9741 154.1588 154.4478 154.6723 155.1003 155.4505 155.5210 155.7723 155.9495 156.3347 156.8873 157.0308 157.4228 157.8219 157.9931 158.4667 158.4901 158.7122 159.0996 159.4217 159.5430 160.1434 160.3277 161.2471 161.4898 162.5752 163.4221 164.5951 165.9903 166.5860 168.0990 169.2299 169.6488 171.2085 172.9427 174.7980 176.7142 177.1235 178.7318 181.1277 181.6348 186.4397 186.6229 188.1922 192.5162 194.3723 195.8681 199.8123 206.3577 207.2088 637.1419 639.0526 640.2866 640.8181 642.5953 645.8549 646.5785 646.8469 647.5742 896.0487 902.4715 1197.3112 1209.3764 -0.0000000 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 O O N N 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 -0.330425 -0.543887 -0.234162 -0.233506 -0.068043 -0.100605 -0.078592 -0.189826 -0.194763 0.035101 -0.085124 0.515868 -0.275372 0.068986 0.066977 0.085858 0.065299 0.100418 0.106664 0.177257 0.073923 0.098254 0.096690 0.075293 0.100581 0.098983 0.088745 0.094128 0.062878 0.064452 0.082394 0.092920 0.082636 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 O O N N 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 8.3304 8.5439 7.2342 7.2335 6.0680 6.1006 6.0786 6.1898 6.1948 5.9649 6.0851 5.4841 6.2754 0.9310 0.9330 0.9141 0.9347 0.8996 0.8933 0.8227 0.9261 0.9017 0.9033 0.9247 0.8994 0.9010 0.9113 0.9059 0.9371 0.9355 0.9176 0.9071 0.9174 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3304 -0.5439 -0.2342 -0.2335 -0.0680 -0.1006 -0.0786 -0.1898 -0.1948 0.0351 -0.0851 0.5159 -0.2754 0.0690 0.0670 0.0859 0.0653 0.1004 0.1067 0.1773 0.0739 0.0983 0.0967 0.0753 0.1006 0.0990 0.0887 0.0941 0.0629 0.0645 0.0824 0.0929 0.0826 2.0692 1.9611 2.9102 3.1708 3.7681 3.9145 3.9219 3.9329 3.9325 3.8521 3.9227 4.3020 3.9517 1.0240 1.0305 0.9996 1.0177 1.0211 1.0002 1.0134 1.0024 0.9952 0.9964 1.0040 0.9932 0.9945 1.0006 0.9981 1.0106 1.0099 1.0014 1.0035 1.0016 2.0692 1.9611 2.9102 3.1708 3.7681 3.9145 3.9219 3.9329 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