Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F O O N 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 1 2 2 3 3 4 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 6 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:2.9583,1.2432,-.742;-.0735,-.2091,-2.0616;-3.2756,-2.6244,.3416;-.7907,2.2524,2.2036;-1.8441,.6956,.2118;.2707,1.3836,2.094;-1.0881,2.8354,.9077;.2122,2.623,.138;-2.2321,2.045,.2845;.8219,1.5244,.9502;-1.4789,4.2836,1.0997;1.8998,.674,.5005;2.2041,-.6155,.8709;-2.5199,-.0941,-.741;-1.724,-1.3589,-.8721;3.3185,-1.1153,.1416;1.446,-1.4386,1.8594;3.8266,-.2252,-.7532;-.4831,-1.3531,-1.4977;-2.0969,-2.5625,-.293;.341,-2.4565,-1.5714;-1.3145,-3.701,-.335;-.0889,-3.6355,-.9793;.8532,3.5101,.1569;.0553,2.355,-.9062;-2.4349,2.4573,-.7126;-3.1472,2.162,.8805;-1.6938,4.7431,.1348;-2.3712,4.3779,1.7193;-.6716,4.8473,1.5665;-2.5797,.4218,-1.7061;-3.5482,-.3026,-.4328;3.7147,-2.1121,.277;1.6963,-1.1741,2.887;.3699,-1.3063,1.7495;1.6746,-2.4951,1.7281;4.6634,-.36,-1.4214;1.297,-2.3929,-2.0732;-1.6558,-4.615,.1316;.5402,-4.5138,-1.0203; 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 1316 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 962 ENuc 2235.4647727599 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 9.065e-06 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.591 sec 16 9 9 8 8 7 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 1 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:2.9583,1.2432,-.742;-.0735,-.2091,-2.0616;-3.2756,-2.6244,.3416;-.7907,2.2524,2.2036;-1.8441,.6956,.2118;.2707,1.3836,2.094;-1.0881,2.8354,.9077;.2122,2.623,.138;-2.2321,2.045,.2845;.8219,1.5244,.9502;-1.4789,4.2836,1.0997;1.8998,.674,.5005;2.2041,-.6155,.8709;-2.5199,-.0941,-.741;-1.724,-1.3589,-.8721;3.3185,-1.1153,.1416;1.446,-1.4386,1.8594;3.8266,-.2252,-.7532;-.4831,-1.3531,-1.4977;-2.0969,-2.5625,-.293;.341,-2.4565,-1.5714;-1.3145,-3.701,-.335;-.0889,-3.6355,-.9793;.8532,3.5101,.1569;.0553,2.355,-.9062;-2.4349,2.4573,-.7126;-3.1472,2.162,.8805;-1.6938,4.7431,.1348;-2.3712,4.3779,1.7193;-.6716,4.8473,1.5665;-2.5797,.4218,-1.7061;-3.5482,-.3026,-.4328;3.7147,-2.1121,.277;1.6963,-1.1741,2.887;.3699,-1.3063,1.7495;1.6746,-2.4951,1.7281;4.6634,-.36,-1.4214;1.297,-2.3929,-2.0732;-1.6558,-4.615,.1316;.5402,-4.5138,-1.0203; 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" 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:2.9583,1.2432,-.742;-.0735,-.2091,-2.0616;-3.2756,-2.6244,.3416;-.7907,2.2524,2.2036;-1.8441,.6956,.2118;.2707,1.3836,2.094;-1.0881,2.8354,.9077;.2122,2.623,.138;-2.2321,2.045,.2845;.8219,1.5244,.9502;-1.4789,4.2836,1.0997;1.8998,.674,.5005;2.2041,-.6155,.8709;-2.5199,-.0941,-.741;-1.724,-1.3589,-.8721;3.3185,-1.1153,.1416;1.446,-1.4386,1.8594;3.8266,-.2252,-.7532;-.4831,-1.3531,-1.4977;-2.0969,-2.5625,-.293;.341,-2.4565,-1.5714;-1.3145,-3.701,-.335;-.0889,-3.6355,-.9793;.8532,3.5101,.1569;.0553,2.355,-.9062;-2.4349,2.4573,-.7126;-3.1472,2.162,.8805;-1.6938,4.7431,.1348;-2.3712,4.3779,1.7193;-.6716,4.8473,1.5665;-2.5797,.4218,-1.7061;-3.5482,-.3026,-.4328;3.7147,-2.1121,.277;1.6963,-1.1741,2.887;.3699,-1.3063,1.7495;1.6746,-2.4951,1.7281;4.6634,-.36,-1.4214;1.297,-2.3929,-2.0732;-1.6558,-4.615,.1316;.5402,-4.5138,-1.0203; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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! ( 0.0s) GEPOL surface points 2283 GEPOL Volume 2278.4606 GEPOL Surface-area 1233.7388 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18305983 2235.46477276 -3696.64783259 -6450.30052024 2753.65268766 -0.03466003 -2917.34451387 1456.16145404 2.00344852 87.999988022661 87.999988022661 175.999976045322 -118.607902230683 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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101.7805 102.0684 102.3313 102.3656 102.4906 102.6604 103.1241 103.2300 103.5255 103.5694 103.7990 103.8874 104.1050 104.2626 104.4740 104.6250 104.7727 104.8842 104.9759 105.4693 105.6536 105.8760 106.0084 106.0215 106.1802 106.3988 106.7371 106.9494 107.1360 107.3869 107.7605 107.9457 108.1940 108.2353 108.6419 108.8530 109.0776 109.2751 109.5998 109.6883 109.8344 109.9358 110.0575 110.2809 110.6099 110.8501 111.1550 111.2010 111.3775 111.5408 111.6367 111.7990 111.8828 112.3003 112.4963 112.5973 112.9819 113.1758 113.2957 113.4720 113.7891 113.9810 114.1262 114.6221 114.7635 114.9338 115.0243 115.2039 115.3581 115.5005 115.6950 115.8711 116.2953 116.3584 116.6176 116.7338 116.8472 116.9127 117.1407 117.2676 117.3531 117.6754 117.7798 117.9897 118.1362 118.2720 118.4403 118.6021 118.7998 118.9589 119.1134 119.1671 119.6150 119.8842 120.1974 120.2652 120.5495 120.7797 120.8716 121.0843 121.2708 121.4370 121.6313 122.0256 122.2322 122.2586 122.8122 123.1150 123.1759 123.4429 123.5398 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158.0326 158.6123 158.9483 159.2989 159.7184 159.8510 160.2502 160.6344 162.2549 162.8942 162.9317 165.8835 166.4913 167.2655 167.6952 168.7271 169.7309 172.4730 175.0829 175.7974 176.8737 177.5347 186.3076 187.2005 187.8702 188.3016 188.7154 189.3537 189.4879 189.7378 190.1485 190.7006 191.0343 192.5625 192.9413 193.3773 194.1404 194.4371 195.5424 195.7981 196.1157 199.3719 200.3857 202.0425 204.2749 204.9608 205.7651 206.6131 206.8643 210.0293 212.2628 214.0359 229.7990 230.5006 235.5845 236.1802 241.0161 241.8325 245.7848 247.7494 248.0100 248.9622 249.2880 261.6531 262.5088 562.6649 613.8887 617.4057 622.8706 629.2007 630.4089 631.6749 634.2940 635.0106 635.5451 637.5953 639.6899 641.4390 642.9006 644.8141 648.5858 649.2909 654.9522 881.7095 1212.9443 1214.1788 1562.9494 1566.7316 -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 29 30 31 32 33 34 35 36 37 38 39 S F F O O N 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 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