Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S O O N 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 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29nSOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:1.9586,-1.1638,-1.2415;2.0218,.0721,1.6417;.8532,1.3381,-2.6356;-1.0029,1.0566,-1.403;2.303,-1.9729,.3339;2.9119,-.9798,1.2947;1.1451,.2545,-.5694;1.2581,.6694,.7014;.3291,.9367,-1.604;.5445,1.8433,1.2838;-1.791,.4756,-.3913;-2.7968,1.2387,.1919;-1.6173,-.8499,-.0027;-3.609,.6877,1.1721;-2.4176,-1.3858,.9942;-3.4148,-.622,1.5871;3.0146,-2.7745,.1404;1.3941,-2.4164,.7432;3.1608,-1.4717,2.2345;3.8307,-.5633,.8758;1.2493,2.4703,1.8318;-.2231,1.5181,1.9893;.0699,2.465,.5309;-1.4902,1.6352,-2.0755;-2.9397,2.2668,-.1166;-.8722,-1.4695,-.4849;-4.389,1.2906,1.6179;-2.2709,-2.4147,1.2951;-4.0414,-1.0488,2.3587; 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 Number of auxiliary basis functions 929 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 689 ENuc 1235.9999102588 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.095e-06 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.291 sec 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29nSOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:1.9586,-1.1638,-1.2415;2.0218,.0721,1.6417;.8532,1.3381,-2.6356;-1.0029,1.0566,-1.403;2.303,-1.9729,.3339;2.9119,-.9798,1.2947;1.1451,.2545,-.5694;1.2581,.6694,.7014;.3291,.9367,-1.604;.5445,1.8433,1.2838;-1.791,.4756,-.3913;-2.7968,1.2387,.1919;-1.6173,-.8499,-.0027;-3.609,.6877,1.1721;-2.4176,-1.3858,.9942;-3.4148,-.622,1.5871;3.0146,-2.7745,.1404;1.3941,-2.4164,.7432;3.1608,-1.4717,2.2345;3.8307,-.5633,.8758;1.2493,2.4703,1.8318;-.2231,1.5181,1.9893;.0699,2.465,.5309;-1.4902,1.6352,-2.0755;-2.9397,2.2668,-.1166;-.8723,-1.4695,-.4849;-4.389,1.2906,1.6179;-2.2709,-2.4147,1.2951;-4.0414,-1.0488,2.3587; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29nSOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:1.9586,-1.1638,-1.2415;2.0218,.0721,1.6417;.8532,1.3381,-2.6356;-1.0029,1.0566,-1.403;2.303,-1.9729,.3339;2.9119,-.9798,1.2947;1.1451,.2545,-.5694;1.2581,.6694,.7014;.3291,.9367,-1.604;.5445,1.8433,1.2838;-1.791,.4756,-.3913;-2.7968,1.2387,.1919;-1.6173,-.8499,-.0027;-3.609,.6877,1.1721;-2.4176,-1.3858,.9942;-3.4148,-.622,1.5871;3.0146,-2.7745,.1404;1.3941,-2.4164,.7432;3.1608,-1.4717,2.2345;3.8307,-.5633,.8758;1.2493,2.4703,1.8318;-.2231,1.5181,1.9893;.0699,2.465,.5309;-1.4902,1.6352,-2.0755;-2.9397,2.2668,-.1166;-.8722,-1.4695,-.4849;-4.389,1.2906,1.6179;-2.2709,-2.4147,1.2951;-4.0414,-1.0488,2.3587; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.3s) GEPOL surface points 1154 GEPOL Volume 1711.8369 GEPOL Surface-area 858.5762 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1068.57177684 1235.99991026 -2304.57168710 -3916.75302874 1612.18134164 -0.03477813 -2133.58277380 1065.01099696 2.00334342 62.000083445216 62.000083445216 124.000166890432 -83.993189952695 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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115.1285 115.4792 115.8508 116.0784 116.2594 116.6839 116.9714 117.4856 117.6481 117.7478 118.3197 118.4498 118.5485 118.8682 118.9042 119.1892 119.4262 119.7312 119.8120 120.0598 120.2337 120.6044 121.0675 121.3151 121.5788 121.7870 122.1154 122.3561 123.5441 123.6867 123.8044 124.1504 125.5485 125.6486 126.4840 126.8051 126.8508 127.6472 128.4718 128.7201 128.8151 129.2423 129.6601 129.8599 130.0647 130.4104 130.6083 130.8868 131.1490 131.4820 131.8401 131.9773 132.1828 132.8040 132.9441 133.1653 133.5057 133.9448 134.2607 135.0386 135.2378 135.2950 136.2135 136.6544 137.6913 138.0914 138.1812 138.5633 138.8368 139.2599 140.2235 141.1848 141.6157 141.9716 142.8220 143.1732 143.8813 144.1236 144.2701 144.3166 145.0192 145.1914 146.1944 146.4679 146.7809 147.3436 147.6116 148.4534 148.6169 148.7909 149.4049 149.9866 150.1095 150.2857 150.9037 151.2422 151.2668 151.3699 151.6078 152.6398 153.0951 153.4995 154.0182 154.3682 155.1852 155.5558 156.0526 156.1963 157.2150 157.4016 157.8185 158.3981 158.9357 160.1487 160.2921 162.9443 163.5125 164.9508 167.3193 167.8661 169.4274 170.2565 171.2139 172.1757 174.1283 176.7455 177.2081 177.6803 180.5917 181.9674 182.8489 184.9555 185.7199 188.1236 188.7413 189.0076 189.5224 190.1410 190.7006 192.6161 193.6939 195.2240 197.1235 201.2465 202.1602 206.1540 247.7407 260.0792 262.5430 549.5109 618.2520 622.6428 632.5119 633.1159 634.5207 634.8085 635.3566 637.4631 639.3851 641.9542 648.0952 658.1222 903.5083 1198.1175 1210.2072 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 S O O N 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 -0.116171 -0.333358 -0.507701 -0.134896 -0.130370 0.038234 -0.105104 0.215689 0.301623 -0.261247 0.165191 -0.204397 -0.211455 -0.132325 -0.138601 -0.169050 0.126024 0.104188 0.110290 0.103908 0.119497 0.104437 0.095767 0.179869 0.147962 0.142616 0.162823 0.162527 0.164031 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 S O O N 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 16.1162 8.3334 8.5077 7.1349 6.1304 5.9618 6.1051 5.7843 5.6984 6.2612 5.8348 6.2044 6.2115 6.1323 6.1386 6.1691 0.8740 0.8958 0.8897 0.8961 0.8805 0.8956 0.9042 0.8201 0.8520 0.8574 0.8372 0.8375 0.8360 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 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 -0.1162 -0.3334 -0.5077 -0.1349 -0.1304 0.0382 -0.1051 0.2157 0.3016 -0.2612 0.1652 -0.2044 -0.2115 -0.1323 -0.1386 -0.1691 0.1260 0.1042 0.1103 0.1039 0.1195 0.1044 0.0958 0.1799 0.1480 0.1426 0.1628 0.1625 0.1640 2.2994 2.0907 1.9959 3.1493 3.9449 3.8647 3.7045 3.8319 4.2437 3.9626 3.6144 3.9624 3.9423 3.8809 3.9080 3.8967 1.0121 1.0160 0.9931 1.0028 1.0092 0.9984 1.0132 1.0115 1.0075 1.0215 0.9883 0.9897 0.9879 2.2994 2.0907 1.9959 3.1493 3.9449 3.8647 3.7045 3.8319 4.2437 3.9626 3.6144 3.9624 3.9423 3.8809 3.9080 3.8967 1.0121 1.0160 0.9931 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