Orca 5.0.2 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 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 S O O O N N C C C 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 H H H H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.4064,2.687,.6604;.8374,-1.3478,.1717;1.1053,1.3912,.9501;.6164,.1512,2.7618;-1.8738,1.855,-.6895;-.9192,1.5878,1.9052;1.1071,-2.7781,.0056;2.5565,-2.8371,-.5241;3.101,-1.5028,-.112;2.0201,-.716,.2513;.0816,-3.3278,-.9595;.9968,-3.416,1.3795;4.381,-.9822,-.0827;2.1914,.5967,.655;4.5596,.3402,.3186;3.4727,1.125,.6862;-.8303,1.4067,-1.6136;-3.0787,1.0303,-.6197;-1.3346,1.2456,-3.0402;-2.8382,-.4367,-.2797;-.1969,.9862,-4.0252;-4.1298,-1.2482,-.24;.2873,.9753,1.9373;.5788,-.2968,-3.7545;-5.1086,-.8075,.8401;-1.8876,1.1816,2.9174;2.5827,-2.9476,-1.6121;3.1028,-3.6791,-.0982;.1289,-2.8178,-1.9229;-.9306,-3.2297,-.5631;.2698,-4.3877,-1.1319;.0031,-3.2679,1.8042;1.7325,-3.0039,2.0732;1.1752,-4.4891,1.3068;5.2315,-1.5874,-.3689;5.5534,.7653,.3513;3.6172,2.1509,1.0001;-.3831,.4701,-1.2736;-.0401,2.1593,-1.6033;-3.5958,1.0907,-1.582;-3.7419,1.493,.112;-2.0506,.4206,-3.104;-1.8692,2.1511,-3.3388;-2.1747,-.8811,-1.0264;-2.3204,-.5232,.6798;.4901,1.8376,-4.0195;-.6174,.9434,-5.0327;-4.6171,-1.2008,-1.2185;-3.8713,-2.2984,-.0834;1.1302,-.2565,-2.8137;1.3059,-.4878,-4.5446;-.0896,-1.1594,-3.7081;-5.5044,.1917,.6551;-4.6321,-.7942,1.8232;-5.962,-1.4848,.8956;-2.152,.1273,2.8294;-2.7888,1.7737,2.7904;-1.5038,1.363,3.9211; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2852.5743665418 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 5.088e-06 Time for diagonalization 0.554 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.831 sec 16 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.4064,2.687,.6604;.8374,-1.3478,.1717;1.1053,1.3912,.9501;.6164,.1512,2.7618;-1.8738,1.855,-.6895;-.9192,1.5878,1.9052;1.1071,-2.7781,.0056;2.5565,-2.8371,-.5241;3.101,-1.5027,-.112;2.0201,-.716,.2513;.0816,-3.3278,-.9595;.9968,-3.416,1.3795;4.381,-.9822,-.0827;2.1914,.5967,.655;4.5596,.3402,.3186;3.4727,1.125,.6862;-.8303,1.4067,-1.6136;-3.0787,1.0303,-.6197;-1.3346,1.2456,-3.0402;-2.8382,-.4367,-.2797;-.1969,.9862,-4.0252;-4.1298,-1.2482,-.24;.2873,.9753,1.9373;.5788,-.2968,-3.7545;-5.1086,-.8075,.8401;-1.8876,1.1816,2.9174;2.5827,-2.9476,-1.6121;3.1028,-3.6791,-.0982;.1289,-2.8178,-1.9229;-.9306,-3.2297,-.5631;.2698,-4.3877,-1.1319;.0031,-3.2679,1.8042;1.7325,-3.0039,2.0732;1.1752,-4.4891,1.3068;5.2315,-1.5874,-.3689;5.5534,.7653,.3513;3.6172,2.1509,1.0001;-.3831,.4701,-1.2736;-.0401,2.1593,-1.6033;-3.5958,1.0907,-1.582;-3.7419,1.493,.112;-2.0506,.4206,-3.104;-1.8692,2.1511,-3.3388;-2.1747,-.8811,-1.0264;-2.3204,-.5232,.6798;.4901,1.8376,-4.0195;-.6174,.9434,-5.0327;-4.6171,-1.2008,-1.2185;-3.8713,-2.2984,-.0834;1.1302,-.2565,-2.8137;1.3059,-.4878,-4.5446;-.0896,-1.1594,-3.7081;-5.5044,.1917,.6551;-4.6321,-.7942,1.8232;-5.962,-1.4848,.8956;-2.152,.1273,2.8294;-2.7888,1.7737,2.7904;-1.5038,1.363,3.9211; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.4064,2.687,.6604;.8374,-1.3478,.1717;1.1053,1.3912,.9501;.6164,.1512,2.7618;-1.8738,1.855,-.6895;-.9192,1.5878,1.9052;1.1071,-2.7781,.0056;2.5565,-2.8371,-.5241;3.101,-1.5028,-.112;2.0201,-.716,.2513;.0816,-3.3278,-.9595;.9968,-3.416,1.3795;4.381,-.9822,-.0827;2.1914,.5967,.655;4.5596,.3402,.3186;3.4727,1.125,.6862;-.8303,1.4067,-1.6136;-3.0787,1.0303,-.6197;-1.3346,1.2456,-3.0402;-2.8382,-.4367,-.2797;-.1969,.9862,-4.0252;-4.1298,-1.2482,-.24;.2873,.9753,1.9373;.5788,-.2968,-3.7545;-5.1086,-.8075,.8401;-1.8876,1.1816,2.9174;2.5827,-2.9476,-1.6121;3.1028,-3.6791,-.0982;.1289,-2.8178,-1.9229;-.9306,-3.2297,-.5631;.2698,-4.3877,-1.1319;.0031,-3.2679,1.8042;1.7325,-3.0039,2.0732;1.1752,-4.4891,1.3068;5.2315,-1.5874,-.3689;5.5534,.7653,.3513;3.6172,2.1509,1.0001;-.3831,.4701,-1.2736;-.0401,2.1593,-1.6033;-3.5958,1.0907,-1.582;-3.7419,1.493,.112;-2.0506,.4206,-3.104;-1.8692,2.1511,-3.3388;-2.1747,-.8811,-1.0264;-2.3204,-.5232,.6798;.4901,1.8376,-4.0195;-.6174,.9434,-5.0327;-4.6171,-1.2008,-1.2185;-3.8713,-2.2984,-.0834;1.1302,-.2565,-2.8137;1.3059,-.4878,-4.5446;-.0896,-1.1594,-3.7081;-5.5044,.1917,.6551;-4.6321,-.7942,1.8232;-5.962,-1.4848,.8956;-2.152,.1273,2.8294;-2.7888,1.7737,2.7904;-1.5038,1.363,3.9211; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 3378 GEPOL Volume 2767.7556 GEPOL Surface-area 1574.2948 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1514.91013739 2852.57436654 -4367.48450394 -7744.22522497 3376.74072104 -0.03198159 -3024.00194786 1509.09181047 2.00385552 102.999919051409 102.999919051409 205.999838102819 -129.017954497971 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 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154.6017 154.9460 155.3307 155.3503 155.4799 155.5984 155.7443 155.9595 156.3990 156.5203 156.5664 156.7813 157.2499 157.4460 157.8624 157.9973 158.2230 158.2956 158.4306 158.6552 158.9235 158.9757 159.1728 159.3184 159.4622 159.4911 159.7461 160.1426 160.3347 160.5507 160.7676 160.9936 161.4724 161.7241 161.8880 162.5186 163.1378 163.5756 164.0779 164.2003 164.4326 164.8002 165.0662 166.1055 167.2492 168.4916 169.2298 170.5353 172.3361 172.9607 176.2113 177.3993 177.7798 178.8151 181.1324 182.0638 186.5357 187.1288 188.3423 188.9858 189.4109 189.5396 190.5950 192.4382 192.4559 193.5180 194.3800 195.6178 196.3721 197.0224 198.4544 203.9523 205.2748 206.4291 207.0883 209.0061 249.8502 255.4823 262.2632 550.0382 618.5741 624.6039 632.9976 633.6212 634.8570 638.8663 639.3847 640.2034 641.0052 642.5883 643.2017 643.3317 644.1590 645.1496 646.7495 647.0381 648.0966 648.3056 651.3221 657.0644 893.6163 897.7418 1198.9709 1212.4125 1217.7579 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O N N C C C 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 H H H H H H H H H H H H H H H 0.010444 -0.367754 -0.318691 -0.507892 -0.137306 -0.162144 0.373068 -0.127131 -0.081976 0.271681 -0.325014 -0.336632 -0.191390 0.105610 -0.150067 -0.227892 -0.075554 -0.108834 -0.112875 -0.126028 -0.105510 -0.096732 0.485557 -0.276987 -0.281609 -0.175905 0.092329 0.103980 0.101459 0.101284 0.118239 0.101080 0.110211 0.106003 0.152156 0.159070 0.150408 0.037252 0.100692 0.103996 0.103495 0.072685 0.079855 0.071361 0.072993 0.058744 0.071439 0.060849 0.069767 0.069294 0.098908 0.084567 0.082899 0.079448 0.095445 0.110009 0.102470 0.125174 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 S O O O N N C C C 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 H H H H H H H H H H H H H H H 15.9896 8.3678 8.3187 8.5079 7.1373 7.1621 5.6269 6.1271 6.0820 5.7283 6.3250 6.3366 6.1914 5.8944 6.1501 6.2279 6.0756 6.1088 6.1129 6.1260 6.1055 6.0967 5.5144 6.2770 6.2816 6.1759 0.9077 0.8960 0.8985 0.8987 0.8818 0.8989 0.8898 0.8940 0.8478 0.8409 0.8496 0.9627 0.8993 0.8960 0.8965 0.9273 0.9201 0.9286 0.9270 0.9413 0.9286 0.9392 0.9302 0.9307 0.9011 0.9154 0.9171 0.9206 0.9046 0.8900 0.8975 0.8748 16.0000 8.0000 8.0000 8.0000 7.0000 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 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 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 0.0104 -0.3678 -0.3187 -0.5079 -0.1373 -0.1621 0.3731 -0.1271 -0.0820 0.2717 -0.3250 -0.3366 -0.1914 0.1056 -0.1501 -0.2279 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1.0074 1.0169 1.0135 1.0136 1.0092 1.0073 1.0091 1.0075 0.9967 1.0066 0.9992 0.9976 1.0003 1.0052 0.9874 1.0121 0.9988 -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 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 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1691 0.9422 0.8110 1.0693 0.8660 1.1089 1.8370 0.9608 0.9224 1.2628 0.8996 0.9587 0.9334 0.9484 0.9394 0.9925 1.0037 1.3316 1.3815 1.3391 0.9858 1.0004 0.9860 0.9943 0.9760 0.9875 1.4253 0.9843 1.4433 1.4171 0.9900 0.9779 0.9253 1.0088 0.9756 0.8948 0.9946 1.0079 0.9367 1.0138 0.9999 0.9433 1.0020 1.0078 0.9320 1.0079 1.0091 0.9301 1.0067 1.0054 0.9888 0.9990 0.9925 0.9927 0.9937 0.9983 0.9809 0.9793 0.9794 0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.036484670 -1514.946622064555 -21.48028 20.89287 -0.58741 -20.44865 18.89244 -1.55620 -18.08491 16.42191 -1.66300 2.35210 5.97857