Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl S O O N N 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 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 355.7334999999997 AuxInfo=1/0/N:14,12,10,8,7,9,24,22,23,11,19,20,13,21,18,16,25,17,15,1,6,5,4,3,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.1/rA:48nClSOO1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s9;s10;s2s11;s12;s2s3s4;s3;s5s16;s17;s18;s18;s16;s19;s20;s22s23;s1s6s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s22;s23;s24;/rC:-6.2598,-.9158,.3724;.8732,-3.1147,-.0112;-1.4312,-2.1711,-.3826;-.3365,-1.143,1.2922;-3.1516,.986,-.7667;-4.3695,.6626,-.4038;4.523,.633,1.0078;3.5769,1.7453,1.4512;4.0233,-.7647,1.3738;3.9704,3.1393,.9729;2.852,-1.2234,.5096;5.2909,3.6558,1.5322;2.2429,-2.5169,1.0249;5.5772,5.0902,1.1129;-.3644,-1.9683,.4297;-2.4172,-1.2274,-.3808;-2.1747,.0957,-.7887;-.8539,.58,-1.2326;-.3727,1.7923,-.7399;-.088,-.138,-2.1501;-3.6817,-1.5861,-.0084;.8606,2.2725,-1.1503;1.1455,.3479,-2.5583;1.6259,1.5482,-2.055;-4.6314,-.5716,-.0582;5.5052,.7859,1.4625;4.6795,.6913,-.0758;3.5118,1.7426,2.545;2.5663,1.5334,1.0916;3.7314,-.7756,2.4296;4.8401,-1.4855,1.277;3.1759,3.8404,1.2491;4.0124,3.1504,-.1225;2.0849,-.4479,.4786;3.1921,-1.3665,-.5191;5.269,3.5926,2.6251;6.1151,3.0147,1.2077;2.9692,-3.3319,1.0049;1.8906,-2.4276,2.0533;6.5261,5.4463,1.5172;4.7968,5.7694,1.4627;5.6285,5.184,.026;-.9609,2.3543,-.0259;-.4582,-1.0627,-2.5739;-3.9228,-2.59,.3139;1.2269,3.2127,-.7587;1.7302,-.2149,-3.274;2.5915,1.9218,-2.3707; 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 1482 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1119 ENuc 2490.5520009927 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 5.978e-06 Time for diagonalization 0.436 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.215 sec Total time needed 0.657 sec 17 16 8 8 7 7 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 1 355.7334999999997 AuxInfo=1/0/N:14,12,10,8,7,9,24,22,23,11,19,20,13,21,18,16,25,17,15,1,6,5,4,3,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.1/rA:48nClSOO1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s9;s10;s2s11;s12;s2s3s4;s3;s5s16;s17;s18;s18;s16;s19;s20;s22s23;s1s6s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s22;s23;s24;/rC:-6.2598,-.9158,.3724;.8732,-3.1147,-.0112;-1.4312,-2.1711,-.3826;-.3365,-1.143,1.2922;-3.1516,.986,-.7667;-4.3695,.6626,-.4038;4.523,.633,1.0078;3.5769,1.7453,1.4512;4.0233,-.7647,1.3738;3.9704,3.1393,.9729;2.852,-1.2234,.5096;5.2909,3.6558,1.5322;2.2429,-2.5169,1.0249;5.5772,5.0902,1.1129;-.3644,-1.9683,.4297;-2.4172,-1.2274,-.3808;-2.1747,.0957,-.7887;-.8539,.58,-1.2326;-.3727,1.7923,-.7399;-.088,-.138,-2.1501;-3.6817,-1.5861,-.0084;.8606,2.2725,-1.1503;1.1455,.3479,-2.5583;1.6259,1.5482,-2.055;-4.6314,-.5716,-.0582;5.5052,.7859,1.4625;4.6795,.6913,-.0758;3.5118,1.7426,2.545;2.5663,1.5334,1.0916;3.7314,-.7756,2.4296;4.8401,-1.4855,1.277;3.1759,3.8404,1.2491;4.0124,3.1504,-.1225;2.0849,-.4479,.4786;3.1921,-1.3665,-.5191;5.269,3.5926,2.6251;6.1151,3.0147,1.2077;2.9692,-3.3319,1.0049;1.8906,-2.4276,2.0533;6.5261,5.4463,1.5172;4.7968,5.7694,1.4627;5.6285,5.184,.026;-.9609,2.3543,-.0259;-.4582,-1.0627,-2.5739;-3.9228,-2.59,.3139;1.2269,3.2127,-.7587;1.7302,-.2149,-3.274;2.5915,1.9218,-2.3707; 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" 355.7334999999997 AuxInfo=1/0/N:14,12,10,8,7,9,24,22,23,11,19,20,13,21,18,16,25,17,15,1,6,5,4,3,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.1/rA:48nClSOO1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s9;s10;s2s11;s12;s2s3s4;s3;s5s16;s17;s18;s18;s16;s19;s20;s22s23;s1s6s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s19;s20;s21;s22;s23;s24;/rC:-6.2598,-.9158,.3724;.8732,-3.1147,-.0112;-1.4312,-2.1711,-.3826;-.3365,-1.143,1.2922;-3.1516,.986,-.7667;-4.3695,.6626,-.4038;4.523,.633,1.0078;3.5769,1.7453,1.4512;4.0233,-.7647,1.3738;3.9704,3.1393,.9729;2.852,-1.2234,.5096;5.2909,3.6558,1.5322;2.2429,-2.5169,1.0249;5.5772,5.0902,1.1129;-.3644,-1.9683,.4297;-2.4172,-1.2274,-.3808;-2.1747,.0957,-.7887;-.8539,.58,-1.2326;-.3727,1.7923,-.7399;-.088,-.138,-2.1501;-3.6817,-1.5861,-.0084;.8606,2.2725,-1.1503;1.1455,.3479,-2.5583;1.6259,1.5482,-2.055;-4.6314,-.5716,-.0582;5.5052,.7859,1.4625;4.6795,.6913,-.0758;3.5118,1.7426,2.545;2.5663,1.5334,1.0916;3.7314,-.7756,2.4296;4.8401,-1.4855,1.277;3.1759,3.8404,1.2491;4.0124,3.1504,-.1225;2.0849,-.4479,.4786;3.1921,-1.3665,-.5191;5.269,3.5926,2.6251;6.1151,3.0147,1.2077;2.9692,-3.3319,1.0049;1.8906,-2.4276,2.0533;6.5261,5.4463,1.5172;4.7968,5.7694,1.4627;5.6285,5.184,.026;-.9609,2.3543,-.0259;-.4582,-1.0627,-2.5739;-3.9228,-2.59,.3139;1.2269,3.2127,-.7587;1.7302,-.2149,-3.274;2.5915,1.9218,-2.3707; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 2780 GEPOL Volume 2803.1105 GEPOL Surface-area 1540.4874 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -1856.33206735 2490.55200099 -4346.88406834 -7493.24088303 3146.35681469 -0.02460547 -3706.93914026 1850.60707291 2.00309358 99.999948361723 99.999948361723 199.999896723446 -138.235419098333 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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967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 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 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25.1900 25.3758 25.4262 25.7212 25.7653 26.0679 26.1095 26.3345 26.4282 26.6959 26.9270 27.0554 27.1551 27.2999 27.3956 27.4647 27.6200 27.7219 27.7813 28.0948 28.2348 28.5261 28.7010 28.7517 28.8657 28.9682 29.1932 29.3953 29.5106 29.5823 29.7381 29.9074 30.1756 30.3802 30.3900 30.5430 30.7047 30.8507 30.9293 31.2222 31.3763 31.5539 31.6703 31.8077 32.0076 32.1256 32.2977 32.3909 32.5502 32.6101 32.6723 32.7341 32.8279 32.9558 33.1976 33.3437 33.4489 33.6415 33.7584 33.8449 33.9879 34.1052 34.3277 34.5291 34.6305 34.8365 34.9221 35.0954 35.2004 35.4208 35.4611 35.5931 35.6423 35.7642 35.9975 36.0702 36.2797 36.4235 36.6423 36.7034 36.8331 36.9187 37.1318 37.3327 37.3993 37.5611 37.7621 37.8848 37.9252 38.1213 38.2974 38.3991 38.5864 38.6789 38.7121 38.8874 38.9626 39.1571 39.2093 39.5356 39.6911 39.7283 39.8834 40.0063 40.3061 40.5241 40.5532 41.0272 41.0477 41.0791 41.2185 41.3806 41.5167 41.5971 41.7237 41.7928 41.8556 42.0321 42.1290 42.3422 42.5143 42.5880 42.6470 42.7206 42.7916 43.0805 43.1462 43.3088 43.4227 43.5205 43.6534 43.9441 44.0392 44.1091 44.2947 44.4873 44.5353 44.5666 44.7586 44.8474 45.0424 45.2046 45.3462 45.3647 45.4801 45.6182 45.8677 45.9740 46.1414 46.2367 46.4349 46.4592 46.6047 46.7970 46.8441 46.9696 47.1108 47.2197 47.4041 47.6111 47.7904 47.8572 47.9633 48.1409 48.3941 48.5235 48.7388 48.8526 48.9354 49.0800 49.2438 49.3027 49.4175 49.8247 49.8561 49.9209 50.2872 50.3744 50.6163 50.6815 50.9585 51.2152 51.2634 51.5120 51.6012 51.6980 51.8131 51.8730 52.0759 52.5155 52.5471 52.7221 52.9059 53.1457 53.5913 53.7218 53.7511 53.9578 54.3664 54.4529 54.5263 54.7314 55.1995 55.2790 55.6202 55.9148 56.0994 56.2131 56.5299 56.7095 57.1663 57.3481 57.5538 57.6081 58.1055 58.1809 58.3118 58.6988 58.8704 58.9099 59.2046 59.4291 59.5935 59.6643 59.8645 59.9783 60.1535 60.3517 60.7159 60.7701 61.0522 61.1389 61.2640 61.3835 61.5438 61.7075 62.1761 62.4845 62.5122 62.6436 62.7584 63.0463 63.2323 63.3632 63.4382 63.8956 64.0601 64.3135 64.5280 65.0320 65.2660 65.5122 65.5394 65.6311 65.7635 66.1146 66.3222 66.4700 66.5279 66.8107 67.1261 67.4678 67.6101 68.0767 68.3719 68.7088 68.8036 69.0081 69.3602 69.7989 70.0989 70.2459 70.5530 70.8381 71.1386 71.4486 71.7124 71.9650 72.1659 72.2598 72.3408 72.7679 72.9748 73.2301 73.3745 73.5343 73.6982 73.9430 74.0417 74.4335 74.5931 74.7984 74.9605 75.1600 75.4446 75.6043 75.6650 75.8272 75.9261 76.3083 76.8324 76.9435 76.9711 77.2363 77.3332 77.6068 77.6831 77.8818 78.0633 78.1308 78.6675 78.8321 79.0518 79.3518 79.5512 79.5844 79.6512 79.7742 80.0891 80.2455 80.3021 80.4691 80.6314 80.7194 80.8345 80.9840 81.3065 81.3364 81.5527 81.7614 81.9485 82.0972 82.1495 82.3856 82.4395 82.6812 82.7719 82.9513 83.1130 83.4082 83.4476 83.7694 83.8778 84.0825 84.1337 84.1652 84.3765 84.5212 84.6547 84.6970 84.8984 85.0237 85.2750 85.5287 85.6043 85.7139 85.8582 85.9221 86.0303 86.0992 86.2270 86.3171 86.3771 86.5675 86.6944 86.7427 86.8695 87.0168 87.2128 87.3945 87.4507 87.7329 87.8356 87.9838 88.1020 88.2372 88.3815 88.3870 88.5610 88.6375 88.8345 88.9788 89.0479 89.1121 89.3265 89.3926 89.6082 89.6743 89.7600 89.8986 90.1588 90.1980 90.2288 90.3084 90.4963 90.5997 90.6487 90.6947 90.8726 91.0472 91.1758 91.3266 91.4218 91.5834 91.6835 91.7834 91.7954 92.0121 92.1901 92.2988 92.4002 92.6956 92.7582 92.8754 92.9820 93.1965 93.2695 93.4378 93.4711 93.6135 93.7037 93.9713 94.0615 94.2017 94.5614 94.6015 94.7488 94.9951 95.0668 95.2646 95.4101 95.4389 95.5485 95.6707 95.9235 95.9551 96.1914 96.3958 96.5085 96.6661 96.9087 97.3005 97.4068 97.5914 97.6519 97.7846 97.9414 98.0257 98.2884 98.5837 98.6097 98.8521 98.9105 99.1340 99.3410 99.4504 99.5824 99.6415 99.8717 100.1618 100.4285 100.5189 100.5978 100.6342 100.7613 101.0566 101.1592 101.4330 101.5837 101.6523 101.8114 101.8376 102.2409 102.5597 102.5845 102.7079 102.8274 103.1506 103.1892 103.4503 103.8302 103.8755 104.1378 104.1783 104.3019 104.5874 104.6910 105.0027 105.1754 105.2499 105.3770 105.6753 105.8448 105.9658 106.0561 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152.0215 152.3838 152.9812 153.1447 153.2018 153.3314 153.4334 153.5173 153.7293 154.2339 154.3497 154.3739 154.5255 155.0874 155.1328 155.2247 155.5020 155.8290 156.2065 156.2994 156.7633 156.9528 157.4058 157.4502 157.8546 158.1836 158.4153 158.4964 158.7641 159.1166 159.2863 159.5660 159.9183 160.0175 160.2674 160.7628 161.3512 161.6978 162.0829 163.0788 163.4525 165.2188 165.9916 167.8969 168.7457 169.1409 170.5164 172.1673 173.6544 174.3530 177.1073 177.9126 179.3344 181.9668 184.4223 185.1274 185.8728 187.4803 187.9154 188.4441 189.2895 189.7662 191.6806 193.6764 195.5885 195.9800 198.1338 201.1798 202.3937 204.3637 221.2491 222.4430 223.0652 226.5146 228.8716 247.0256 258.1948 262.6739 294.5310 296.4934 311.8289 545.4224 619.9471 622.8574 626.4052 631.2862 632.0654 634.3996 634.6514 635.1971 636.7395 637.3480 637.7105 639.0923 640.0764 640.9690 642.2271 643.7014 643.7591 646.0594 659.6453 710.0341 880.9086 886.9420 1199.2461 1211.2521 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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