Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 C C C C 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.4201,2.1627,-.1745;1.5898,.8097,1.3961;-1.6481,1.74,-1.3415;3.7731,-1.2338,.632;2.8891,-1.2843,-.5695;3.3806,.0689,-.0239;3.2649,-1.6415,1.9941;5.2199,-1.6206,.4241;1.4617,-1.6774,-.5089;2.381,1.011,.5032;.596,-1.5217,-1.5158;-.8126,-2.019,-1.4161;.9583,-.8748,-2.8183;1.411,3.1402,.1181;.0458,2.6556,-.2349;-1.0847,2.558,.6358;-.3594,2.1492,-1.4223;-2.084,1.9942,-.0809;-3.4507,1.5459,.2839;-3.5184,.0548,.529;-2.7494,-.5267,1.5359;-4.3445,-.7601,-.2363;-2.814,-1.89,1.7786;-4.4077,-2.129,.0009;-3.6451,-2.6974,1.0103;3.388,-1.5432,-1.4987;4.1466,.5391,-.6297;3.783,-1.0871,2.7782;2.1987,-1.4997,2.1401;3.4775,-2.7007,2.1502;5.8599,-1.154,1.1755;5.3418,-2.702,.5094;5.5866,-1.3213,-.5584;1.1117,-2.1645,.3957;-1.0473,-2.6941,-2.2434;-1.5244,-1.1923,-1.4827;-.995,-2.5514,-.4835;1.8406,-.2398,-2.7494;.1339,-.2648,-3.1917;1.1519,-1.6313,-3.5845;1.6988,4.0059,-.4765;1.4531,3.4325,1.1687;-1.1344,2.8589,1.6706;.1324,2.019,-2.3734;-4.166,1.826,-.4927;-3.7447,2.0807,1.1893;-2.0945,.0931,2.1376;-4.9464,-.3228,-1.024;-2.2123,-2.3249,2.5664;-5.0575,-2.7492,-.6032;-3.6949,-3.762,1.1983; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2260.6830444933 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 6.965e-06 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.250 sec Total time needed 0.527 sec 8 8 8 6 6 6 6 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.4201,2.1627,-.1745;1.5898,.8097,1.3961;-1.6481,1.74,-1.3415;3.7731,-1.2338,.632;2.8891,-1.2843,-.5695;3.3806,.0689,-.0239;3.2649,-1.6415,1.9941;5.2199,-1.6206,.4241;1.4617,-1.6774,-.5089;2.381,1.011,.5032;.596,-1.5217,-1.5158;-.8126,-2.019,-1.4161;.9583,-.8748,-2.8183;1.411,3.1402,.1181;.0458,2.6556,-.2349;-1.0847,2.558,.6358;-.3594,2.1492,-1.4223;-2.084,1.9942,-.081;-3.4507,1.5459,.2839;-3.5184,.0548,.529;-2.7494,-.5267,1.5359;-4.3445,-.7601,-.2363;-2.814,-1.89,1.7786;-4.4077,-2.129,.0009;-3.6451,-2.6974,1.0103;3.388,-1.5432,-1.4987;4.1466,.5391,-.6297;3.783,-1.0871,2.7782;2.1987,-1.4997,2.1401;3.4775,-2.7007,2.1502;5.8599,-1.154,1.1755;5.3418,-2.702,.5094;5.5866,-1.3213,-.5584;1.1117,-2.1645,.3957;-1.0473,-2.6941,-2.2434;-1.5244,-1.1923,-1.4827;-.995,-2.5514,-.4835;1.8406,-.2398,-2.7494;.1339,-.2648,-3.1917;1.1519,-1.6313,-3.5845;1.6988,4.0059,-.4765;1.4531,3.4325,1.1687;-1.1344,2.8589,1.6706;.1324,2.019,-2.3734;-4.166,1.826,-.4927;-3.7447,2.0807,1.1893;-2.0945,.0931,2.1376;-4.9464,-.3228,-1.024;-2.2123,-2.3249,2.5664;-5.0575,-2.7492,-.6032;-3.6949,-3.762,1.1983; 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 "WATER" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.4201,2.1627,-.1745;1.5898,.8097,1.3961;-1.6481,1.74,-1.3415;3.7731,-1.2338,.632;2.8891,-1.2843,-.5695;3.3806,.0689,-.0239;3.2649,-1.6415,1.9941;5.2199,-1.6206,.4241;1.4617,-1.6774,-.5089;2.381,1.011,.5032;.596,-1.5217,-1.5158;-.8126,-2.019,-1.4161;.9583,-.8748,-2.8183;1.411,3.1402,.1181;.0458,2.6556,-.2349;-1.0847,2.558,.6358;-.3594,2.1492,-1.4223;-2.084,1.9942,-.0809;-3.4507,1.5459,.2839;-3.5184,.0548,.529;-2.7494,-.5267,1.5359;-4.3445,-.7601,-.2363;-2.814,-1.89,1.7786;-4.4077,-2.129,.0009;-3.6451,-2.6974,1.0103;3.388,-1.5432,-1.4987;4.1466,.5391,-.6297;3.783,-1.0871,2.7782;2.1987,-1.4997,2.1401;3.4775,-2.7007,2.1502;5.8599,-1.154,1.1755;5.3418,-2.702,.5094;5.5866,-1.3213,-.5584;1.1117,-2.1645,.3957;-1.0473,-2.6941,-2.2434;-1.5244,-1.1923,-1.4827;-.995,-2.5514,-.4835;1.8406,-.2398,-2.7494;.1339,-.2648,-3.1917;1.1519,-1.6313,-3.5845;1.6988,4.0059,-.4765;1.4531,3.4325,1.1687;-1.1344,2.8589,1.6706;.1324,2.019,-2.3734;-4.166,1.826,-.4927;-3.7447,2.0807,1.1893;-2.0945,.0931,2.1376;-4.9464,-.3228,-1.024;-2.2123,-2.3249,2.5664;-5.0575,-2.7492,-.6032;-3.6949,-3.762,1.1983; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3044 GEPOL Volume 2426.2321 GEPOL Surface-area 1424.7205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1079.73528147 2260.68304449 -3340.41832596 -5961.99628033 2621.57795437 -0.03276991 -2154.59873016 1074.86344869 2.00453251 90.999984271495 90.999984271495 181.999968542991 -106.466665292460 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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22.6834 22.9289 22.9866 23.1378 23.1699 23.3693 23.5135 23.6972 23.8140 23.9196 24.1021 24.3014 24.4543 24.5463 24.6669 24.8306 24.9172 25.0853 25.1669 25.3194 25.5448 25.6939 25.7437 26.0484 26.3624 26.3984 26.5991 26.8138 26.9986 27.0722 27.2282 27.3179 27.5428 27.7129 27.7666 27.8063 28.0311 28.1024 28.2005 28.4058 28.5468 28.6715 28.8586 28.9409 29.1922 29.3359 29.4338 29.5532 29.6598 29.7246 29.8717 29.9814 30.1961 30.2733 30.3025 30.4921 30.6247 30.7239 30.8215 31.0289 31.1278 31.2290 31.3230 31.4846 31.6656 31.8050 31.8418 32.0126 32.2793 32.3620 32.5660 32.6653 32.7772 32.8552 32.9362 33.0244 33.1665 33.2616 33.3181 33.5107 33.7896 33.8064 33.9630 34.0940 34.3537 34.3856 34.5280 34.5605 34.7454 34.8295 34.8810 34.9946 35.2452 35.4682 35.5935 35.6134 35.8456 35.9592 36.0527 36.2562 36.4218 36.4522 36.6124 36.7623 36.9849 37.0390 37.1638 37.3672 37.4625 37.5847 37.6148 37.6883 37.9852 38.0599 38.2436 38.4327 38.5932 38.7310 38.7447 38.8833 39.1734 39.2322 39.3236 39.5191 39.5965 39.7436 40.1042 40.2510 40.3093 40.3923 40.4938 40.5836 40.5992 40.7064 40.9138 41.0403 41.2240 41.2650 41.4612 41.6133 41.9010 41.9839 42.0975 42.1039 42.2569 42.5054 42.6099 42.6510 42.7256 42.8203 42.9069 43.0058 43.2793 43.3745 43.5120 43.5290 43.6614 43.6758 43.8480 44.0046 44.1685 44.2694 44.3729 44.5947 44.6826 44.8836 45.0753 45.1053 45.2261 45.3044 45.4973 45.6122 45.7308 45.9326 46.0398 46.1201 46.2534 46.4564 46.6003 46.7782 46.8562 46.9383 47.0603 47.2186 47.3220 47.5050 47.8344 47.8758 48.1169 48.3152 48.4927 48.6743 48.7897 49.0863 49.1797 49.2861 49.3902 49.4773 49.7457 49.7537 50.0496 50.2769 50.3619 50.5513 50.6827 50.9552 51.1011 51.5630 51.6130 51.8217 52.0165 52.2472 52.3025 52.7583 52.9783 53.0583 53.5002 53.5342 53.7123 54.2540 54.3495 54.6173 54.8568 55.0027 55.3210 55.4293 56.0157 56.1939 56.5964 56.6667 56.8983 57.0871 57.3900 57.6058 57.7040 57.8422 58.0436 58.1596 58.3403 58.5047 58.9345 59.0191 59.2379 59.4374 59.6003 59.7508 60.2710 60.6244 60.7923 60.9034 61.2609 61.6042 61.8785 61.9441 62.2524 62.5177 62.7394 63.0280 63.2964 63.5024 63.9961 64.1051 64.3564 64.4774 64.7747 64.9460 65.1811 65.4043 65.4888 65.8725 66.2428 66.4484 66.6874 66.8810 67.0834 67.1992 67.4193 67.6582 67.7769 68.8031 69.0370 69.1409 69.3456 69.8440 70.3137 70.5204 70.5913 70.6214 71.0180 71.3374 71.5720 71.6976 71.9055 71.9592 72.2223 72.5434 72.6026 72.9057 73.0043 73.2673 73.5806 73.6325 73.6552 74.1157 74.3768 74.5977 74.8432 74.8994 75.0397 75.1563 75.3023 75.4141 75.5856 75.8781 75.9952 76.1637 76.6383 76.6720 76.8223 76.9552 77.1622 77.2822 77.3183 77.6632 77.9454 77.9926 78.0687 78.2082 78.4609 78.4912 78.5778 78.7508 78.8895 79.0249 79.1018 79.3286 79.5943 79.6967 79.7334 79.8993 79.9510 80.0070 80.2031 80.3809 80.8243 80.9192 81.0183 81.1113 81.1687 81.2644 81.4911 81.5477 81.7066 81.8651 82.0780 82.2388 82.4177 82.4751 82.5291 82.8179 82.9004 83.1896 83.2843 83.3715 83.5323 83.6441 83.7807 83.8877 84.0990 84.1998 84.3266 84.4347 84.5729 84.8121 84.8654 84.9250 85.0159 85.2316 85.3246 85.3727 85.5523 85.6746 85.7860 85.9440 86.0932 86.1583 86.2912 86.4806 86.5523 86.7170 86.7720 86.9118 87.0179 87.1007 87.2527 87.3322 87.5568 87.6060 87.7279 87.8965 87.9714 88.1097 88.1450 88.3374 88.4279 88.5297 88.6518 88.7373 88.9302 88.9762 89.2125 89.2365 89.4272 89.5652 89.6593 89.7680 89.8209 90.0503 90.2113 90.2337 90.4961 90.5403 90.6745 90.9764 91.0667 91.1100 91.2157 91.2631 91.4721 91.7040 91.8100 92.2350 92.2596 92.3646 92.6571 92.7625 92.8255 93.0161 93.1430 93.1563 93.2580 93.4253 93.5903 93.6703 93.8315 93.9345 94.1006 94.1674 94.2008 94.3232 94.4298 94.5342 94.7465 94.7917 94.9005 95.0226 95.0521 95.1797 95.3322 95.5552 95.6373 95.6829 95.8296 96.0380 96.1819 96.2475 96.4071 96.4297 96.5616 96.6780 96.9276 97.0986 97.2537 97.4809 97.5702 97.6762 97.8870 97.9504 98.0457 98.1198 98.3015 98.4346 98.4823 98.8019 98.9693 99.0814 99.1450 99.2732 99.4031 99.5554 99.6847 99.7452 99.8466 99.9873 100.0506 100.1997 100.3181 100.4556 100.5209 100.6069 101.0103 101.0421 101.1985 101.4382 101.7266 101.7513 102.0513 102.1663 102.2665 102.3514 102.5773 102.6434 102.9231 103.0154 103.2619 103.5157 103.5737 103.8097 103.8873 104.0725 104.0814 104.1940 104.7148 104.7632 105.0095 105.1769 105.3280 105.4735 105.5452 105.6794 105.7054 105.9031 105.9900 106.0922 106.1656 106.4271 106.5113 106.7193 106.8355 106.9847 107.2204 107.3151 107.5190 107.7647 107.9076 107.9717 108.2368 108.4068 108.5546 108.7882 109.0699 109.1882 109.3142 109.4468 109.6100 109.7244 109.9121 110.0608 110.1631 110.4817 110.5457 110.5906 110.7107 110.9368 111.0016 111.1392 111.4277 111.4572 111.6599 111.7094 111.9436 112.0888 112.1400 112.3640 112.4520 112.6833 112.8017 112.8839 113.0782 113.1651 113.2461 113.5201 113.6148 113.7588 113.8494 114.1375 114.3031 114.4821 114.5991 114.7072 114.9687 115.0661 115.2324 115.3264 115.3585 115.6940 115.7750 115.8438 116.0060 116.0831 116.2384 116.3605 116.5329 116.6598 116.9065 117.0145 117.1511 117.1976 117.3169 117.3679 117.5702 117.6630 117.8075 117.9899 118.1812 118.3319 118.5432 118.5458 118.7117 118.8320 118.8670 119.0623 119.0919 119.1394 119.5342 119.6239 119.9057 119.9855 120.0473 120.4028 120.5183 120.5763 120.8739 120.9403 121.0532 121.1306 121.2775 121.3491 121.6457 121.8425 122.0785 122.3456 122.6564 122.7180 122.9288 123.3650 123.4507 123.5806 123.9358 124.1280 124.4300 124.4584 124.8884 125.1917 125.3818 125.6221 125.9946 126.0639 126.1677 126.3878 126.4846 126.7441 126.9601 127.1278 127.5151 127.8371 127.8709 128.2349 128.4261 128.7363 128.7734 129.2952 129.3474 129.4283 129.6480 129.7094 130.0452 130.3558 130.5133 130.7562 130.8723 130.9758 131.0584 131.2025 131.3629 131.5671 131.8296 131.9908 132.1688 132.4320 132.6769 132.8578 133.1744 133.3383 133.5130 133.7344 133.7955 134.2753 134.5315 134.6871 134.9689 135.0505 135.1273 135.1833 135.5675 135.6901 136.2241 136.3383 136.7770 136.9895 137.0126 137.0751 137.6332 137.9371 138.7525 138.8200 138.9900 139.0570 139.2191 139.3183 139.8997 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34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.029399064 -1079.764680532954 9.92803 -9.51272 0.41531 -14.32321 14.56210 0.23889 -2.40062 1.64012 -0.76050 0.89884 2.28466