Orca 4.2.1 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O N C C C C C C C C C C C C C H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 313.0496699999998 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26nIO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-.4406,-1.768,.1059;-1.0633,.9921,-2.8744;.8893,.9162,-1.7693;-1.2079,1.1317,-.527;1.7589,.9445,-.6636;-.4575,.9956,-1.8121;-1.3131,.1183,.4199;-1.8844,2.3305,-.3114;1.5707,1.7951,.4214;2.8769,.1143,-.6987;-2.0439,.314,1.5842;-2.6061,2.5356,.8519;2.4682,1.7704,1.4791;3.7812,.115,.3505;-2.6776,1.5283,1.803;3.574,.9329,1.4531;1.3221,.7055,-2.6596;-1.8204,3.1172,-1.0521;.7425,2.4881,.4487;3.0334,-.5396,-1.5478;-2.1267,-.4716,2.3225;-3.1107,3.4781,1.0139;2.3059,2.4293,2.3218;4.6454,-.5346,.3077;-3.2376,1.6768,2.7164;4.2732,.9255,2.2784; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 655 ENuc 1245.2773231763 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 5.613e-06 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.269 sec 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 313.0496699999998 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26nIO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-.4406,-1.768,.1059;-1.0633,.9921,-2.8744;.8893,.9162,-1.7693;-1.2079,1.1317,-.527;1.7589,.9445,-.6636;-.4575,.9956,-1.8121;-1.3131,.1183,.4199;-1.8844,2.3305,-.3114;1.5707,1.7951,.4214;2.8769,.1143,-.6987;-2.0439,.314,1.5842;-2.6061,2.5356,.8519;2.4682,1.7704,1.4791;3.7812,.115,.3505;-2.6776,1.5283,1.803;3.574,.9329,1.4531;1.3221,.7055,-2.6596;-1.8204,3.1172,-1.0521;.7425,2.4881,.4487;3.0334,-.5396,-1.5478;-2.1267,-.4716,2.3225;-3.1107,3.4781,1.0139;2.3059,2.4293,2.3218;4.6454,-.5346,.3077;-3.2376,1.6768,2.7164;4.2732,.9255,2.2784; 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" 313.0496699999998 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26nIO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-.4406,-1.768,.1059;-1.0633,.9921,-2.8744;.8893,.9162,-1.7693;-1.2079,1.1317,-.527;1.7589,.9445,-.6636;-.4575,.9956,-1.8121;-1.3131,.1183,.4199;-1.8844,2.3305,-.3114;1.5707,1.7951,.4214;2.8769,.1143,-.6987;-2.0439,.314,1.5842;-2.6061,2.5356,.8519;2.4682,1.7704,1.4791;3.7812,.115,.3505;-2.6776,1.5283,1.803;3.574,.9329,1.4531;1.3221,.7055,-2.6596;-1.8204,3.1172,-1.0521;.7425,2.4881,.4487;3.0334,-.5396,-1.5478;-2.1267,-.4716,2.3225;-3.1107,3.4781,1.0139;2.3059,2.4293,2.3218;4.6454,-.5346,.3077;-3.2376,1.6768,2.7164;4.2732,.9255,2.2784; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM I O N C H 1.9800 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! ( 0.2s) GEPOL surface points 1064 GEPOL Volume 1608.4005 GEPOL Surface-area 844.5521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -929.21017350 1245.27732318 -2174.48749667 -3848.96347215 1674.47597548 -0.03057185 -1671.48325018 742.27307668 2.25184410 63.999910941136 63.999910941136 127.999821882271 -77.398708103473 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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133.0911 133.2856 133.7653 133.9333 134.3064 134.9723 136.2259 136.9846 137.1878 137.5386 138.1698 138.6631 139.0186 139.9837 140.8427 141.7291 141.9724 142.3728 143.2434 143.6983 143.7599 144.0239 144.9460 145.9049 146.3718 146.6610 146.9857 147.6382 148.0073 148.1386 148.7296 149.5915 150.4180 151.0265 151.0670 151.4695 151.9846 152.3083 153.2148 153.8931 154.7738 154.8445 155.8100 156.4777 158.0010 158.6104 159.0312 159.9590 160.2659 162.3275 162.6861 164.7319 166.5279 167.6640 167.8251 170.5697 171.3056 172.4630 174.6308 176.9266 177.7887 180.4081 181.3544 182.3482 185.7511 188.6703 190.5631 195.2171 197.1571 614.8901 621.0101 627.3034 631.0884 632.5140 634.4790 634.9560 635.3364 636.3117 637.3880 643.9709 654.7115 658.1825 903.4403 947.3122 950.0509 957.3539 1171.6098 1198.1520 3254.3627 -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 I O N C C C C C C C C C C C C C H H H H H H H H H H 0.063112 -0.506621 -0.110982 -0.042861 0.123633 0.351048 -0.029322 -0.165226 -0.197204 -0.198625 -0.157862 -0.153839 -0.142070 -0.122857 -0.142617 -0.171486 0.178933 0.147610 0.160974 0.143209 0.151250 0.166125 0.162601 0.163631 0.166474 0.162968 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 I O N C C C C C C C C C C C C C H H H H H H H H H H 24.9369 8.5066 7.1110 6.0429 5.8764 5.6490 6.0293 6.1652 6.1972 6.1986 6.1579 6.1538 6.1421 6.1229 6.1426 6.1715 0.8211 0.8524 0.8390 0.8568 0.8487 0.8339 0.8374 0.8364 0.8335 0.8370 25.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0631 -0.5066 -0.1110 -0.0429 0.1236 0.3510 -0.0293 -0.1652 -0.1972 -0.1986 -0.1579 -0.1538 -0.1421 -0.1229 -0.1426 -0.1715 0.1789 0.1476 0.1610 0.1432 0.1513 0.1661 0.1626 0.1636 0.1665 0.1630 1.2429 1.9921 3.1573 3.5332 3.6552 4.2197 3.9480 3.9549 3.9371 3.9427 3.9015 3.9013 3.8893 3.8771 3.9091 3.8919 1.0142 1.0066 0.9955 1.0095 0.9937 0.9873 0.9903 0.9876 0.9861 0.9886 1.2429 1.9921 3.1573 3.5332 3.6552 4.2197 3.9480 3.9549 3.9371 3.9427 3.9015 3.9013 3.8893 3.8771 3.9091 3.8919 1.0142 1.0066 0.9955 1.0095 0.9937 0.9873 0.9903 0.9876 0.9861 0.9886 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 1.1372 1.9521 0.9764 1.2729 0.9413 0.9191 1.3075 1.3758 1.3212 1.3460 1.4034 1.4433 0.9930 1.4215 0.9865 1.4406 0.9952 1.4239 0.9754 1.4014 0.9819 1.4106 0.9795 1.3953 0.9793 0.9760 0.9820 0 6 1 5 2 4 2 5 2 16 3 5 3 6 3 7 4 8 4 9 6 10 7 11 7 17 8 12 8 18 9 13 9 19 10 14 10 20 11 14 11 21 12 15 12 22 13 15 13 23 14 24 15 25 -0.013587945 -929.223761441719 35.99225 -34.89862 1.09363 139.45165 -138.97809 0.47357 -1.74819 3.49587 1.74768 2.11534 5.37678