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 29 30 31 32 S O N 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.078,-.5457,.6139;-1.1422,1.7946,-1.615;-2.0511,-.0782,-.6525;1.8562,-1.5249,.9066;.7677,-.7977,.1255;2.7811,-.5976,1.6906;-.2269,-1.7613,-.5059;3.5459,.4258,.8547;-1.2838,-1.085,-1.3664;4.4756,-.1846,-.1874;5.2998,.8641,-.9194;-1.8815,1.2757,-.7816;-2.7149,1.9465,.2032;-3.3839,1.0949,.996;2.4372,-2.1512,.2227;1.3838,-2.2154,1.6123;1.2135,-.1782,-.6585;.2449,-.1109,.7999;3.5002,-1.2062,2.2478;2.1884,-.0663,2.4417;-.7087,-2.3619,.2722;.2998,-2.4707,-1.1499;4.137,1.0507,1.5317;2.8459,1.1068,.3602;-1.9713,-1.8252,-1.7788;-.8223,-.5762,-2.2116;5.1445,-.9008,.3002;3.8966,-.7577,-.917;5.9251,1.4311,-.2273;5.9586,.4105,-1.661;4.6592,1.5772,-1.4417;-2.7686,3.0215,.2773;-4.063,1.3359,1.8001; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1014.6160930498 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 5.380e-05 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 0.512 sec Total time needed 0.680 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.078,-.5457,.6139;-1.1422,1.7946,-1.615;-2.0511,-.0782,-.6525;1.8562,-1.5249,.9066;.7677,-.7977,.1255;2.7811,-.5976,1.6906;-.2269,-1.7613,-.5059;3.5459,.4258,.8547;-1.2838,-1.085,-1.3664;4.4756,-.1846,-.1874;5.2998,.8641,-.9194;-1.8815,1.2757,-.7816;-2.7149,1.9465,.2032;-3.3839,1.0949,.996;2.4372,-2.1512,.2227;1.3838,-2.2154,1.6123;1.2135,-.1782,-.6585;.2449,-.1109,.7999;3.5002,-1.2062,2.2478;2.1884,-.0663,2.4417;-.7087,-2.3619,.2722;.2998,-2.4707,-1.1499;4.137,1.0507,1.5317;2.8459,1.1068,.3602;-1.9713,-1.8252,-1.7788;-.8223,-.5762,-2.2116;5.1445,-.9008,.3002;3.8966,-.7577,-.917;5.9251,1.4311,-.2273;5.9586,.4105,-1.661;4.6592,1.5772,-1.4417;-2.7686,3.0215,.2773;-4.063,1.3359,1.8001; 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" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.078,-.5457,.6139;-1.1422,1.7946,-1.615;-2.0511,-.0782,-.6525;1.8562,-1.5249,.9066;.7677,-.7977,.1255;2.7811,-.5976,1.6906;-.2269,-1.7613,-.5059;3.5459,.4258,.8547;-1.2838,-1.085,-1.3664;4.4756,-.1846,-.1874;5.2998,.8641,-.9194;-1.8815,1.2757,-.7816;-2.7149,1.9465,.2032;-3.3839,1.0949,.996;2.4372,-2.1512,.2227;1.3838,-2.2154,1.6123;1.2135,-.1782,-.6585;.2449,-.1109,.7999;3.5002,-1.2062,2.2478;2.1884,-.0663,2.4417;-.7087,-2.3619,.2722;.2998,-2.4707,-1.1499;4.137,1.0507,1.5317;2.8459,1.1068,.3602;-1.9713,-1.8252,-1.7788;-.8223,-.5762,-2.2116;5.1445,-.9008,.3002;3.8966,-.7577,-.917;5.9251,1.4311,-.2273;5.9586,.4105,-1.661;4.6592,1.5772,-1.4417;-2.7686,3.0215,.2773;-4.063,1.3359,1.8001; 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 1355 GEPOL Volume 1734.2285 GEPOL Surface-area 934.8059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.85605881 1014.61609305 -1973.47215186 -3323.90129294 1350.42914108 -0.02603909 -1914.37907906 955.52302026 2.00348818 58.000154861965 58.000154861965 116.000309723930 -75.348792561263 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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107.9368 108.1387 108.2127 108.4293 108.5386 108.7101 109.0168 109.4348 109.5339 109.8624 109.9826 110.2652 110.5243 110.7373 110.9426 111.2263 111.4660 111.7480 111.8799 112.0756 112.4341 112.5093 112.7130 112.8043 112.9078 113.0358 113.7054 113.9119 114.2202 114.3604 114.5262 114.6091 114.7251 114.8881 115.3034 115.4551 115.4699 115.9144 116.0816 116.2932 116.4028 116.7848 116.9002 117.2678 117.4036 117.9493 118.4321 118.6886 118.9074 119.0613 119.2053 119.2638 119.5777 119.6980 119.9801 120.3031 120.7050 120.7214 120.9118 121.3285 121.5048 121.8133 121.8572 122.0807 122.4061 122.4844 122.6363 123.0578 123.4038 123.6485 123.8970 124.5161 124.6917 125.0004 125.3855 126.2159 126.8512 127.3623 127.6549 127.8979 128.1908 128.5108 129.1280 129.2526 129.5940 130.0540 130.2625 130.4107 130.7202 130.8761 131.0070 131.4010 131.4486 131.6253 132.5200 132.8664 133.3740 134.0752 134.4476 134.7657 135.0291 135.3348 135.6884 136.0094 136.3488 136.4926 136.6561 136.7569 137.2022 137.6270 137.7650 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27 28 29 30 31 32 S O N 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 0.121419 -0.586463 -0.078838 -0.143827 -0.105219 -0.155070 -0.128763 -0.136195 -0.089714 -0.083294 -0.283335 0.327656 -0.267720 -0.059665 0.073519 0.078542 0.067890 0.062200 0.074755 0.073347 0.075691 0.083518 0.075267 0.065921 0.132525 0.103210 0.060596 0.055818 0.077582 0.091085 0.079067 0.160742 0.177755 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 S O N 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 15.8786 8.5865 7.0788 6.1438 6.1052 6.1551 6.1288 6.1362 6.0897 6.0833 6.2833 5.6723 6.2677 6.0597 0.9265 0.9215 0.9321 0.9378 0.9252 0.9267 0.9243 0.9165 0.9247 0.9341 0.8675 0.8968 0.9394 0.9442 0.9224 0.9089 0.9209 0.8393 0.8222 16.0000 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 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 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