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 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.3203,-1.3663,1.5891;-2.2352,-.0336,.2208;-1.0446,1.065,.3384;-1.9787,-.5462,-1.2669;-3.5024,.9182,.2065;4.8865,.0314,-1.2209;4.8912,-.7634,.758;4.3362,-.2319,-.1762;.2769,.7166,.214;.952,.169,1.2954;.9187,.9604,-.9913;2.9317,.1037,-.0379;2.2929,-.1421,1.169;2.2611,.6598,-1.1185;-2.5462,-1.7643,-1.7668;-3.6461,2.007,-.723;.4416,-.0024,2.2329;.3768,1.3921,-1.8217;2.8204,-.5702,2.0088;2.7624,.8506,-2.0559;-3.5952,-1.6195,-2.0246;-2.4571,-2.5686,-1.0353;-1.9848,-2.0279,-2.6605;-4.6903,2.3045,-.6874;-3.3986,1.7058,-1.7401;-3.022,2.8481,-.4262; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1400.8638113861 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 8.061e-06 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.228 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.3203,-1.3663,1.5891;-2.2352,-.0336,.2208;-1.0446,1.065,.3384;-1.9787,-.5462,-1.2669;-3.5024,.9182,.2065;4.8865,.0314,-1.2209;4.8912,-.7634,.758;4.3362,-.2319,-.1762;.2769,.7166,.214;.952,.169,1.2954;.9187,.9604,-.9913;2.9317,.1037,-.0379;2.2929,-.1421,1.169;2.261,.6598,-1.1185;-2.5462,-1.7643,-1.7668;-3.6461,2.007,-.723;.4416,-.0024,2.2329;.3768,1.3921,-1.8217;2.8204,-.5702,2.0088;2.7624,.8506,-2.0559;-3.5952,-1.6195,-2.0246;-2.4571,-2.5686,-1.0353;-1.9848,-2.0279,-2.6605;-4.6903,2.3045,-.6874;-3.3986,1.7058,-1.7401;-3.022,2.8481,-.4262; 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" 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.3203,-1.3663,1.5891;-2.2352,-.0336,.2208;-1.0446,1.065,.3384;-1.9787,-.5462,-1.2669;-3.5024,.9182,.2065;4.8865,.0314,-1.2209;4.8912,-.7634,.758;4.3362,-.2319,-.1762;.2769,.7166,.214;.952,.169,1.2954;.9187,.9604,-.9913;2.9317,.1037,-.0379;2.2929,-.1421,1.169;2.2611,.6598,-1.1185;-2.5462,-1.7643,-1.7668;-3.6461,2.007,-.723;.4416,-.0024,2.2329;.3768,1.3921,-1.8217;2.8204,-.5702,2.0088;2.7624,.8506,-2.0559;-3.5952,-1.6195,-2.0246;-2.4571,-2.5686,-1.0353;-1.9848,-2.0279,-2.6605;-4.6903,2.3045,-.6874;-3.3986,1.7058,-1.7401;-3.022,2.8481,-.4262; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1572 GEPOL Volume 1659.3893 GEPOL Surface-area 951.9772 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -1481.39267047 1400.86381139 -2882.25648185 -4820.08319024 1937.82670838 -0.02853827 -2958.40280514 1477.01013467 2.00296717 68.000042175654 68.000042175654 136.000084351308 -103.837894471725 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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147.1400 147.3302 147.4825 147.6208 147.9475 147.9921 148.4671 149.4806 149.9056 150.2672 150.8752 151.6507 152.3877 153.0163 153.0808 153.4922 153.5314 154.0823 154.3140 154.9551 155.0753 155.7675 156.2715 156.9014 157.3216 158.8059 160.4655 161.0468 161.4050 161.7468 162.7390 163.3025 163.8659 166.0264 166.6056 167.3370 167.7055 171.0434 171.7397 172.0959 172.2131 172.2919 173.4436 175.7083 175.8843 177.1295 177.3458 177.7177 178.0109 180.7150 181.3557 181.5226 182.7786 183.9348 185.1227 185.5409 186.5090 186.6646 187.2665 188.6642 188.9873 189.0363 189.7888 189.8838 190.8398 191.2398 191.8073 191.9599 194.7895 195.8942 196.6934 197.0079 198.3013 198.7116 200.1283 201.0351 203.7569 205.8426 206.5499 208.1686 216.1322 228.4344 232.5687 246.6113 246.8259 259.3812 443.3236 523.7813 619.4383 630.5226 632.8580 634.6351 636.7752 642.1455 642.3047 655.9799 890.4821 1198.9983 1202.0961 1202.3984 1203.7780 1207.3358 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.430019 0.732064 -0.350934 -0.328967 -0.339894 -0.395607 -0.395576 0.545055 0.264039 -0.142234 -0.149797 0.049924 -0.121442 -0.112791 -0.098395 -0.111126 0.157450 0.158694 0.165414 0.165478 0.128426 0.110179 0.125977 0.129771 0.122475 0.121837 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 16.4300 14.2679 8.3509 8.3290 8.3399 8.3956 8.3956 6.4549 5.7360 6.1422 6.1498 5.9501 6.1214 6.1128 6.0984 6.1111 0.8426 0.8413 0.8346 0.8345 0.8716 0.8898 0.8740 0.8702 0.8775 0.8782 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.4300 0.7321 -0.3509 -0.3290 -0.3399 -0.3956 -0.3956 0.5451 0.2640 -0.1422 -0.1498 0.0499 -0.1214 -0.1128 -0.0984 -0.1111 0.1574 0.1587 0.1654 0.1655 0.1284 0.1102 0.1260 0.1298 0.1225 0.1218 2.0286 5.5123 2.0896 2.0704 2.1114 1.8596 1.8597 4.1367 3.7670 4.0325 4.0232 3.7591 4.0654 4.0272 3.8235 3.8404 1.0053 0.9996 1.0118 1.0108 0.9848 1.0062 0.9896 0.9897 0.9917 0.9911 2.0286 5.5123 2.0896 2.0704 2.1114 1.8596 1.8597 4.1367 3.7670 4.0325 4.0232 3.7591 4.0654 4.0272 3.8235 3.8404 1.0053 0.9996 1.0118 1.0108 0.9848 1.0062 0.9896 0.9897 0.9917 0.9911 -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 1.9149 1.0760 1.1509 1.2459 0.8355 0.8626 0.8530 0.1852 1.5682 1.5681 0.9915 1.3975 1.3945 1.4946 0.9636 1.4785 0.9795 1.3755 1.3653 0.9350 0.9366 0.9764 0.9729 0.9764 0.9757 0.9751 0.9796 0 1 1 2 1 3 1 4 2 8 3 14 4 15 5 6 5 7 6 7 7 11 8 9 8 10 9 12 9 16 10 13 10 17 11 12 11 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 -0.011157238 -1481.403827706208 -9.74545 7.42044 -2.32501 2.31093 -1.12948 1.18145 -8.11201 6.21338 -1.89863 3.22588 8.19952