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:-1.9945,-.6125,.0388;-1.3206,1.3118,1.0114;3.8911,-.6028,.1252;-.3082,.5053,-.8559;1.9848,1.0153,-.0079;2.6653,-.2261,-.5654;.7937,1.4457,-.8555;4.5285,-1.6872,-.5959;3.6177,-1.031,1.4838;-3.1637,-.6769,.8651;-4.2949,.1864,.3422;-1.2111,.4683,.1369;-4.6758,-.1161,-1.099;1.652,.8629,1.0217;2.6978,1.8433,.0097;2.9215,-.0307,-1.6108;1.9521,-1.0683,-.5774;.4266,2.4137,-.5178;1.1054,1.5806,-1.8919;-.2354,-.3017,-1.4565;3.9052,-2.5921,-.6613;5.4637,-1.9664,-.1094;4.7669,-1.3769,-1.6141;4.5422,-1.3537,1.9636;2.9058,-1.8694,1.537;3.2154,-.2154,2.0833;-2.9181,-.424,1.8979;-3.4516,-1.728,.8426;-5.1518,.0063,.9965;-4.0467,1.2443,.4524;-5.5396,.4756,-1.4027;-3.8671,.1159,-1.7927;-4.9357,-1.1681,-1.23; 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 847.3356233924 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 9.525e-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 0.085 sec Total time needed 0.256 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:-1.9944,-.6125,.0388;-1.3206,1.3118,1.0114;3.8911,-.6027,.1252;-.3082,.5053,-.8559;1.9848,1.0153,-.0079;2.6653,-.2261,-.5654;.7937,1.4457,-.8555;4.5285,-1.6872,-.5959;3.6177,-1.031,1.4838;-3.1637,-.6769,.8651;-4.2949,.1864,.3422;-1.2111,.4683,.1369;-4.6758,-.1161,-1.099;1.652,.8629,1.0217;2.6978,1.8433,.0097;2.9215,-.0307,-1.6108;1.9521,-1.0683,-.5774;.4266,2.4137,-.5178;1.1054,1.5806,-1.8919;-.2354,-.3017,-1.4565;3.9052,-2.5921,-.6613;5.4637,-1.9664,-.1094;4.7669,-1.3769,-1.6141;4.5422,-1.3537,1.9636;2.9058,-1.8694,1.537;3.2154,-.2154,2.0833;-2.9181,-.424,1.8979;-3.4516,-1.728,.8426;-5.1518,.0063,.9965;-4.0467,1.2443,.4524;-5.5396,.4756,-1.4027;-3.8671,.1159,-1.7927;-4.9357,-1.1681,-1.23; 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" 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:-1.9945,-.6125,.0388;-1.3206,1.3118,1.0114;3.8911,-.6028,.1252;-.3082,.5053,-.8559;1.9848,1.0153,-.0079;2.6653,-.2261,-.5654;.7937,1.4457,-.8555;4.5285,-1.6872,-.5959;3.6177,-1.031,1.4838;-3.1637,-.6769,.8651;-4.2949,.1864,.3422;-1.2111,.4683,.1369;-4.6758,-.1161,-1.099;1.652,.8629,1.0217;2.6978,1.8433,.0097;2.9215,-.0307,-1.6108;1.9521,-1.0683,-.5774;.4266,2.4137,-.5178;1.1054,1.5806,-1.8919;-.2354,-.3017,-1.4565;3.9052,-2.5921,-.6613;5.4637,-1.9664,-.1094;4.7669,-1.3769,-1.6141;4.5422,-1.3537,1.9636;2.9058,-1.8694,1.537;3.2154,-.2154,2.0833;-2.9181,-.424,1.8979;-3.4516,-1.728,.8426;-5.1518,.0063,.9965;-4.0467,1.2443,.4524;-5.5396,.4756,-1.4027;-3.8671,.1159,-1.7927;-4.9357,-1.1681,-1.23; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 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 2007 GEPOL Volume 1424.8942 GEPOL Surface-area 901.8547 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05973641 847.33562339 -1462.39535980 -2516.41976037 1054.02440057 -0.02721524 -1227.26498355 612.20524714 2.00466263 52.000110908420 52.000110908420 104.000221816841 -59.909353828080 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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58.9019 59.2964 59.6672 59.7816 60.0319 60.5698 61.1280 61.4094 61.7290 62.1625 62.5866 63.2085 63.4764 63.8374 64.2289 64.3674 64.9880 65.7067 66.4903 66.8520 67.1865 67.8716 68.4190 69.3421 69.9874 70.2937 70.5873 70.7480 70.9664 71.1273 71.5325 72.2326 72.5317 72.6429 72.9006 73.1117 73.3427 73.5605 73.8832 73.9900 74.6213 74.8159 75.0588 75.6100 75.9652 76.5680 76.8430 76.9455 77.4561 77.7708 78.1854 78.3638 78.6565 78.9279 79.4167 79.5654 79.7476 79.8908 80.1001 80.2506 80.5211 80.5594 80.7945 81.2308 81.2572 81.4983 81.5568 81.8195 82.1640 82.2091 82.6230 82.7181 82.9746 83.1783 83.7913 83.8861 84.1313 84.5234 84.8689 85.0885 85.5224 85.7213 85.9103 86.1539 86.3250 86.4196 86.5403 86.7499 86.9870 87.3201 87.3750 87.5841 87.6514 87.9466 88.1211 88.4786 88.6367 89.0095 89.1997 89.2810 89.5356 89.5744 89.7815 90.1213 90.2880 90.5150 90.5732 90.7461 90.9318 91.1208 91.5804 91.7849 91.9766 92.2642 92.2767 92.5838 92.7997 92.9769 93.4603 93.7180 94.2653 94.7048 94.8054 95.0248 95.2743 95.4850 95.9104 96.1163 96.4487 96.7253 96.8858 97.1622 97.2132 97.5368 98.0112 98.1174 98.6172 98.7308 98.9512 99.2822 99.5537 99.7913 99.8300 100.0719 100.3902 100.4841 100.8458 101.1273 101.3383 101.6984 102.1715 102.3545 102.4580 102.6479 102.8665 103.0332 103.0554 103.5586 103.9553 104.1136 104.3632 104.7046 105.1257 105.3533 105.6489 105.7843 106.0204 106.2672 106.3964 106.8895 107.0374 107.4272 107.6296 107.8832 108.0742 108.1381 108.2814 108.6348 108.9763 109.2757 109.3202 109.5538 109.8460 110.1473 110.4288 110.7106 111.0219 111.4537 111.5748 111.9504 112.3195 112.4630 112.6584 112.7839 112.9476 113.4496 113.4975 113.6135 113.8963 114.1753 114.2532 114.4711 114.6602 114.8094 114.9867 115.4234 115.6400 115.9863 116.0917 116.2985 116.5471 116.8188 117.0055 117.0648 117.2190 117.3881 118.0166 118.1070 118.3672 118.6724 118.7945 119.1093 119.3692 119.5405 119.7787 119.8283 120.2398 120.5753 120.6919 121.1136 121.2084 121.5326 121.7534 121.8541 122.0032 122.0522 122.9618 123.0926 123.4352 123.9212 124.8781 125.1282 125.4497 125.7072 125.9944 126.2311 126.8765 127.4795 127.8724 128.5386 128.6984 128.8099 128.9882 129.2809 130.0077 130.1402 130.3932 130.7520 131.1674 131.6076 132.0581 132.9719 133.2731 133.5015 133.7265 134.0073 134.1416 134.6358 135.1988 135.3742 135.7319 136.2339 136.5322 136.6762 136.7601 137.2691 137.4102 137.7409 138.0082 138.3703 138.8814 139.1525 139.5029 139.7192 140.4089 140.7042 141.2448 141.5919 141.6940 141.9958 142.8297 143.1940 143.3141 143.5839 144.1840 144.4372 144.5620 144.7454 145.2160 145.4446 145.7269 146.1049 146.6552 146.7858 147.1507 147.2105 148.1004 148.1988 148.4222 148.8047 148.9595 149.1648 149.2779 149.7334 149.8615 150.2734 150.4422 151.1567 151.3277 151.6358 151.7525 152.1467 152.4049 152.4545 152.6698 153.2485 153.4490 153.6643 154.0107 154.1968 154.6640 154.8297 155.3686 155.4084 155.6821 155.7887 155.9168 156.5034 157.3004 157.3811 157.5497 157.8724 158.3686 158.5214 158.7262 158.9965 159.1616 159.2780 159.3957 160.2002 160.5602 161.0799 161.3740 162.3572 162.8737 164.0181 165.8931 166.1314 167.1967 169.2102 170.0964 171.1164 172.9578 174.5460 177.0100 178.0002 178.8035 180.9713 181.2744 186.3065 186.6502 188.2638 193.1063 193.9879 195.6447 199.4570 206.1319 207.0276 637.8233 639.2379 640.1892 640.4134 642.4752 646.0499 646.4236 646.8621 647.9343 895.1001 901.2368 1197.7342 1208.8656 -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 -0.344766 -0.573119 -0.231087 -0.240111 -0.074242 -0.119590 -0.067295 -0.193687 -0.201144 0.021860 -0.107657 0.533563 -0.264428 0.070513 0.070382 0.090183 0.072441 0.099778 0.107937 0.181576 0.075232 0.100894 0.098839 0.101792 0.078282 0.101713 0.102458 0.111673 0.076386 0.067684 0.093084 0.079640 0.081215 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 8.3448 8.5731 7.2311 7.2401 6.0742 6.1196 6.0673 6.1937 6.2011 5.9781 6.1077 5.4664 6.2644 0.9295 0.9296 0.9098 0.9276 0.9002 0.8921 0.8184 0.9248 0.8991 0.9012 0.8982 0.9217 0.8983 0.8975 0.8883 0.9236 0.9323 0.9069 0.9204 0.9188 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 -0.3448 -0.5731 -0.2311 -0.2401 -0.0742 -0.1196 -0.0673 -0.1937 -0.2011 0.0219 -0.1077 0.5336 -0.2644 0.0705 0.0704 0.0902 0.0724 0.0998 0.1079 0.1816 0.0752 0.1009 0.0988 0.1018 0.0783 0.1017 0.1025 0.1117 0.0764 0.0677 0.0931 0.0796 0.0812 2.0522 1.9223 2.8998 3.1816 3.7663 3.9320 3.9206 3.9268 3.9305 3.8501 3.8636 4.2870 3.9250 1.0280 1.0283 1.0014 1.0160 1.0184 1.0018 1.0113 1.0036 0.9951 0.9965 0.9940 1.0050 0.9937 1.0170 0.9968 1.0133 1.0219 1.0042 1.0097 1.0011 2.0522 1.9223 2.8998 3.1816 3.7663 3.9320 3.9206 3.9268 3.9305 3.8501 3.8636 4.2870 3.9250 1.0280 1.0283 1.0014 1.0160 1.0184 1.0018 1.0113 1.0036 0.9951 0.9965 0.9940 1.0050 0.9937 1.0170 0.9968 1.0133 1.0219 1.0042 1.0097 1.0011 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8612 1.1607 1.7598 0.9959 0.9664 0.9526 0.8841 1.2946 0.9613 0.9155 0.9338 1.0106 0.9899 0.9882 1.0090 1.0085 0.9977 0.9828 0.9880 0.9900 0.9885 0.9795 0.9918 0.9595 1.0042 0.9806 0.9365 0.9937 1.0023 0.9952 0.9906 0.9911 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.011827172 -615.071563582096 4.49178 -4.52039 -0.02861 -4.87556 3.65343 -1.22213 -2.01493 0.92564 -1.08929 1.63737 4.16186