Orca 5.0.2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O 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 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 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.1323,-3.0251,-.2984;2.526,2.4866,-.8209;2.6963,1.7833,1.2926;.0363,-2.0795,1.8544;-1.2349,.6178,-.5875;4.7431,-.3264,.2601;3.4776,-.7691,-.4308;3.937,.7023,-.4669;4.8694,-.3711,1.7634;6.0262,-.7176,-.4374;2.2762,-1.1528,.3125;3.0236,1.6965,.1328;1.2674,-1.8654,-.2051;1.1301,-2.3869,-1.6018;.1301,-2.2402,.6575;-.3577,-2.59,-1.8847;1.3344,3.2227,-.502;.1935,2.2866,-.2828;-.6309,2.158,.88;-.2222,1.3211,-1.1368;-1.4807,1.1309,.6419;-2.5758,.5131,1.432;-3.8892,.5313,.6902;-4.5962,1.7217,.5373;-4.3981,-.63,.12;-5.7907,1.7481,-.1675;-5.5954,-.6074,-.585;-6.2943,.582,-.7317;3.6088,-1.2727,-1.3814;4.3181,1.0013,-1.4367;5.6702,.2957,2.0866;3.9732,-.0882,2.306;5.1396,-1.3818,2.0727;5.9213,-.7061,-1.5229;6.832,-.0311,-.1725;6.332,-1.7222,-.1414;2.1972,-.856,1.352;1.6525,-3.3426,-1.693;1.5572,-1.7104,-2.3414;-.5352,-3.3909,-2.5982;-.8258,-1.6821,-2.2607;1.4878,3.8683,.3634;1.173,3.8618,-1.3681;-.591,2.7599,1.7743;.1024,1.0207,-2.1211;-2.3179,-.5163,1.6955;-2.6582,1.0648,2.3699;-4.2078,2.6349,.9736;-3.8546,-1.561,.2301;-6.3302,2.6801,-.277;-5.9798,-1.5206,-1.0208;-7.2262,.6021,-1.2815; 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 1638 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1215 ENuc 2834.8360586486 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 7.444e-06 Time for diagonalization 0.766 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.672 sec Total time needed 1.460 sec 16 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.1323,-3.0251,-.2984;2.526,2.4866,-.8209;2.6963,1.7833,1.2926;.0363,-2.0795,1.8544;-1.2349,.6178,-.5875;4.7431,-.3264,.2601;3.4776,-.7691,-.4308;3.937,.7023,-.4669;4.8694,-.3711,1.7634;6.0262,-.7176,-.4374;2.2762,-1.1528,.3125;3.0236,1.6965,.1328;1.2674,-1.8654,-.2051;1.1301,-2.3869,-1.6018;.1301,-2.2402,.6575;-.3577,-2.59,-1.8847;1.3344,3.2227,-.502;.1935,2.2866,-.2828;-.6309,2.158,.88;-.2222,1.3211,-1.1368;-1.4807,1.1309,.6419;-2.5758,.5131,1.432;-3.8892,.5313,.6902;-4.5962,1.7217,.5373;-4.3981,-.63,.12;-5.7907,1.7481,-.1675;-5.5954,-.6074,-.585;-6.2943,.582,-.7317;3.6088,-1.2727,-1.3814;4.3181,1.0013,-1.4367;5.6702,.2957,2.0866;3.9732,-.0882,2.306;5.1396,-1.3818,2.0727;5.9213,-.7061,-1.5229;6.832,-.0311,-.1725;6.332,-1.7222,-.1414;2.1972,-.856,1.352;1.6525,-3.3426,-1.693;1.5572,-1.7104,-2.3414;-.5352,-3.3909,-2.5982;-.8258,-1.6821,-2.2607;1.4878,3.8683,.3634;1.173,3.8618,-1.3681;-.591,2.7599,1.7743;.1024,1.0207,-2.1211;-2.3179,-.5163,1.6955;-2.6582,1.0648,2.3699;-4.2078,2.6349,.9736;-3.8546,-1.561,.2301;-6.3302,2.6801,-.277;-5.9798,-1.5206,-1.0208;-7.2262,.6021,-1.2815; 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" 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.1323,-3.0251,-.2984;2.526,2.4866,-.8209;2.6963,1.7833,1.2926;.0363,-2.0795,1.8544;-1.2349,.6178,-.5875;4.7431,-.3264,.2601;3.4776,-.7691,-.4308;3.937,.7023,-.4669;4.8694,-.3711,1.7634;6.0262,-.7176,-.4374;2.2762,-1.1528,.3125;3.0236,1.6965,.1328;1.2674,-1.8654,-.2051;1.1301,-2.3869,-1.6018;.1301,-2.2402,.6575;-.3577,-2.59,-1.8847;1.3344,3.2227,-.502;.1935,2.2866,-.2828;-.6309,2.158,.88;-.2222,1.3211,-1.1368;-1.4807,1.1309,.6419;-2.5758,.5131,1.432;-3.8892,.5313,.6902;-4.5962,1.7217,.5373;-4.3981,-.63,.12;-5.7907,1.7481,-.1675;-5.5954,-.6074,-.585;-6.2943,.582,-.7317;3.6088,-1.2727,-1.3814;4.3181,1.0013,-1.4367;5.6702,.2957,2.0866;3.9732,-.0882,2.306;5.1396,-1.3818,2.0727;5.9213,-.7061,-1.5229;6.832,-.0311,-.1725;6.332,-1.7222,-.1414;2.1972,-.856,1.352;1.6525,-3.3426,-1.693;1.5572,-1.7104,-2.3414;-.5352,-3.3909,-2.5982;-.8258,-1.6821,-2.2607;1.4878,3.8683,.3634;1.173,3.8618,-1.3681;-.591,2.7599,1.7743;.1024,1.0207,-2.1211;-2.3179,-.5163,1.6955;-2.6582,1.0648,2.3699;-4.2078,2.6349,.9736;-3.8546,-1.561,.2301;-6.3302,2.6801,-.277;-5.9798,-1.5206,-1.0208;-7.2262,.6021,-1.2815; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O C H 2.4900 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 3037 GEPOL Volume 2761.4626 GEPOL Surface-area 1521.7200 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -1590.09412631 2834.83605865 -4424.93018496 -7811.28598444 3386.35579948 -0.04619825 -3174.31603032 1584.22190401 2.00370669 104.999946558068 104.999946558068 209.999893116137 -135.011189838464 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 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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36.4879 36.5705 36.7442 36.9543 37.0698 37.2775 37.4730 37.6775 37.8004 37.9343 38.0141 38.0231 38.1149 38.2348 38.4652 38.5553 38.6720 38.7655 38.8471 38.9744 39.0637 39.3237 39.5455 39.5616 39.6138 39.8851 39.9213 39.9911 40.0703 40.3114 40.4036 40.4479 40.6502 40.7426 40.9237 41.0237 41.0597 41.1912 41.2344 41.3984 41.5699 41.7168 41.8761 42.1292 42.1984 42.3648 42.5103 42.5888 42.7287 42.8361 42.9356 43.2052 43.2692 43.3877 43.4949 43.5879 43.7421 43.7923 43.9668 44.0693 44.2619 44.4274 44.4513 44.5833 44.5951 44.7243 44.7919 44.8228 45.1081 45.2277 45.4160 45.5185 45.6333 45.7393 45.8884 46.0310 46.0674 46.1849 46.3437 46.4366 46.5193 46.5661 46.8320 46.9664 47.0155 47.1616 47.2033 47.4432 47.5348 47.7413 47.8194 47.9199 48.0586 48.2547 48.3315 48.6948 48.7975 48.8693 48.9753 49.1920 49.2566 49.4255 49.6807 49.9723 50.0949 50.2361 50.3042 50.4029 50.6389 50.7956 51.0945 51.1749 51.3569 51.5304 51.8255 51.9669 52.2230 52.3836 52.5104 52.7669 52.9587 53.1191 53.3304 53.4895 53.5147 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79.0459 79.0677 79.2290 79.3990 79.4466 79.5527 79.7270 79.8880 80.0121 80.1017 80.2521 80.3028 80.4675 80.6704 80.9528 81.0727 81.1562 81.5327 81.5993 81.7244 81.7968 81.9499 82.1966 82.3064 82.3505 82.4485 82.6259 82.8139 82.9332 83.1559 83.3137 83.4661 83.5954 83.6319 83.7935 83.8361 84.0185 84.0458 84.2810 84.4334 84.7035 84.8395 84.8861 85.0450 85.1221 85.1826 85.2551 85.4000 85.5024 85.6078 85.6912 85.7426 86.0890 86.1123 86.1362 86.3030 86.3826 86.5598 86.6138 86.7627 86.8061 86.9146 87.0697 87.2905 87.3676 87.4512 87.5097 87.7764 87.8446 87.8820 88.0322 88.2680 88.4010 88.4584 88.4911 88.7023 88.7819 88.8034 88.8678 88.9757 89.1619 89.3050 89.3621 89.5139 89.6418 89.7180 89.8498 89.9396 89.9939 90.1879 90.3526 90.5490 90.7089 90.7915 90.8788 90.9801 91.1247 91.2357 91.4137 91.4643 91.6816 91.8929 91.9839 92.1043 92.2774 92.3563 92.4519 92.5608 92.6820 92.8001 92.9400 93.0535 93.2964 93.3714 93.5118 93.5672 93.6936 93.7635 93.8643 93.9615 94.0899 94.1763 94.3175 94.4771 94.5782 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130.0238 130.3122 130.5695 130.6656 130.8287 131.0977 131.3340 131.7035 131.7141 131.8116 132.0408 132.3795 132.5224 132.7242 133.0717 133.1634 133.4201 133.5167 133.5976 133.8711 134.0718 134.2756 134.5536 134.6225 134.8333 135.2271 135.3690 135.6218 135.7168 136.5844 136.6988 136.8505 137.0689 137.0996 137.2708 137.5127 137.7641 138.0521 138.5828 138.7361 138.8302 139.1464 139.3664 139.5117 139.9248 140.1409 140.2864 140.9544 141.0701 141.3396 141.5854 141.8052 142.0333 142.2146 142.3380 142.6147 142.6707 143.0499 143.3171 143.5220 143.7328 143.9226 144.1539 144.3509 144.4195 144.5933 144.8081 145.0961 145.3554 145.5529 145.7051 146.0321 146.2606 146.6241 146.8039 146.9520 147.3407 147.7078 147.7893 147.8892 148.1284 148.3922 148.5579 148.8557 149.1067 149.3328 149.5720 149.7856 149.9108 150.2447 150.4831 150.8743 151.0415 151.2132 151.3237 151.6619 151.8339 151.9096 152.4569 152.6947 152.7996 152.9241 152.9586 153.1661 153.4356 153.7041 154.0926 154.1726 154.4581 154.7845 154.8773 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O 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 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 -0.067036 -0.287840 -0.471832 -0.465222 -0.276927 0.111904 0.021432 -0.075862 -0.279382 -0.262081 -0.132811 0.379888 -0.129938 -0.152689 0.297255 -0.109909 0.092910 -0.032225 -0.326185 -0.066869 0.187842 -0.062874 0.048672 -0.196095 -0.183584 -0.164189 -0.180613 -0.165403 0.111705 0.103601 0.101356 0.095194 0.099097 0.090707 0.097770 0.097169 0.124339 0.115401 0.096847 0.129484 0.111199 0.119951 0.123361 0.162552 0.172650 0.104354 0.120915 0.143727 0.149997 0.159789 0.157879 0.160624 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 S O 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 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 16.0670 8.2878 8.4718 8.4652 8.2769 5.8881 5.9786 6.0759 6.2794 6.2621 6.1328 5.6201 6.1299 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