Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 N 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 242.20999999999987 AuxInfo=1/0/N:10,18,19,20,8,6,7,14,15,16,17,4,5,9,2,3,11,13,12,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3/rA:51nNCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s6s7;s3;s3;s9;;s12;s11;s11;s13s14;s13s15;s12;s12;s12;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.8341,-1.0067,-.059;3.0426,-.2553,-.3314;3.0872,1.1519,.2705;1.6186,-2.0658,-1.0255;1.788,-1.5122,1.2984;.2759,-2.749,-.8153;.4531,-2.175,1.6059;.1522,-3.2823,.6054;2.1413,2.1368,-.4342;4.5153,1.6822,.1971;.6859,1.7795,-.3502;-3.4399,.3907,-.0218;-2.0055,.8979,-.1381;.0146,1.7975,.8685;-.0349,1.3866,-1.4715;-1.2978,1.3615,.9733;-1.3501,.9538,-1.3681;-4.3978,1.5633,-.2607;-3.7089,-.2008,1.3652;-3.7252,-.7042,-1.0547;3.1463,-.1564,-1.4172;3.9361,-.8123,.0047;2.8048,1.1042,1.3276;2.4202,-2.827,-.9832;1.656,-1.6336,-2.0288;1.9498,-.6881,1.9962;2.6026,-2.2383,1.4824;-.5285,-2.0328,-1.0121;.166,-3.556,-1.5432;.4742,-2.5681,2.6248;-.3413,-1.4223,1.5737;-.8432,-3.698,.7765;.8643,-4.1023,.7473;2.4385,2.2179,-1.4844;2.2978,3.1266,.0061;5.2061,1.0459,.7526;4.5877,2.6887,.612;4.8672,1.7269,-.8366;.5334,2.1264,1.7624;.4485,1.3819,-2.442;-1.7625,1.3742,1.9504;-1.8567,.639,-2.2714;-4.2474,2.3549,.4759;-4.2537,1.9976,-1.2517;-5.4374,1.2354,-.1891;-3.6605,.5462,2.158;-4.7108,-.6322,1.3969;-2.9984,-.9942,1.6078;-3.6865,-.3368,-2.0805;-3.0172,-1.5314,-.9677;-4.7275,-1.1077,-.9003; 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 1321 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1054 ENuc 1696.0052512218 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 4.588e-06 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.576 sec 7 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 1 242.20999999999987 AuxInfo=1/0/N:10,18,19,20,8,6,7,14,15,16,17,4,5,9,2,3,11,13,12,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3/rA:51nNCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s6s7;s3;s3;s9;;s12;s11;s11;s13s14;s13s15;s12;s12;s12;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.8341,-1.0067,-.059;3.0426,-.2553,-.3314;3.0872,1.1519,.2705;1.6186,-2.0658,-1.0255;1.788,-1.5122,1.2984;.2759,-2.749,-.8153;.4531,-2.175,1.6059;.1522,-3.2823,.6054;2.1413,2.1368,-.4342;4.5153,1.6822,.1971;.6859,1.7795,-.3502;-3.4399,.3907,-.0218;-2.0055,.8979,-.1381;.0146,1.7975,.8685;-.0349,1.3866,-1.4715;-1.2978,1.3615,.9733;-1.3501,.9538,-1.3681;-4.3978,1.5633,-.2607;-3.7089,-.2008,1.3652;-3.7252,-.7042,-1.0547;3.1463,-.1564,-1.4172;3.9361,-.8123,.0047;2.8048,1.1042,1.3276;2.4202,-2.827,-.9832;1.656,-1.6336,-2.0288;1.9498,-.6881,1.9962;2.6026,-2.2383,1.4824;-.5285,-2.0328,-1.0121;.166,-3.556,-1.5432;.4742,-2.5681,2.6248;-.3413,-1.4223,1.5737;-.8432,-3.698,.7765;.8643,-4.1023,.7473;2.4385,2.2179,-1.4844;2.2978,3.1266,.0061;5.2061,1.0459,.7526;4.5877,2.6887,.612;4.8672,1.7269,-.8366;.5334,2.1264,1.7624;.4485,1.3819,-2.442;-1.7625,1.3742,1.9504;-1.8567,.639,-2.2714;-4.2474,2.3549,.4759;-4.2537,1.9976,-1.2517;-5.4374,1.2354,-.1891;-3.6605,.5462,2.158;-4.7108,-.6322,1.3969;-2.9984,-.9942,1.6078;-3.6865,-.3368,-2.0805;-3.0172,-1.5314,-.9677;-4.7275,-1.1077,-.9003; 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" 242.20999999999987 AuxInfo=1/0/N:10,18,19,20,8,6,7,14,15,16,17,4,5,9,2,3,11,13,12,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.3,11.3,17.3,18.3/rA:51nNCCCCCCCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s6s7;s3;s3;s9;;s12;s11;s11;s13s14;s13s15;s12;s12;s12;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:1.8341,-1.0067,-.059;3.0426,-.2553,-.3314;3.0872,1.1519,.2705;1.6186,-2.0658,-1.0255;1.788,-1.5122,1.2984;.2759,-2.749,-.8153;.4531,-2.175,1.6059;.1522,-3.2823,.6054;2.1413,2.1368,-.4342;4.5153,1.6822,.1971;.6859,1.7795,-.3502;-3.4399,.3907,-.0218;-2.0055,.8979,-.1381;.0146,1.7975,.8685;-.0349,1.3866,-1.4715;-1.2978,1.3615,.9733;-1.3501,.9538,-1.3681;-4.3978,1.5633,-.2607;-3.7089,-.2008,1.3652;-3.7252,-.7042,-1.0547;3.1463,-.1564,-1.4172;3.9361,-.8123,.0047;2.8048,1.1042,1.3276;2.4202,-2.827,-.9832;1.656,-1.6336,-2.0288;1.9498,-.6881,1.9962;2.6026,-2.2383,1.4824;-.5285,-2.0328,-1.0121;.166,-3.556,-1.5432;.4742,-2.5681,2.6248;-.3413,-1.4223,1.5737;-.8432,-3.698,.7765;.8643,-4.1023,.7473;2.4385,2.2179,-1.4844;2.2978,3.1266,.0061;5.2061,1.0459,.7526;4.5877,2.6887,.612;4.8672,1.7269,-.8366;.5334,2.1264,1.7624;.4485,1.3819,-2.442;-1.7625,1.3742,1.9504;-1.8567,.639,-2.2714;-4.2474,2.3549,.4759;-4.2537,1.9976,-1.2517;-5.4374,1.2354,-.1891;-3.6605,.5462,2.158;-4.7108,-.6322,1.3969;-2.9984,-.9942,1.6078;-3.6865,-.3368,-2.0805;-3.0172,-1.5314,-.9677;-4.7275,-1.1077,-.9003; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2948 GEPOL Volume 2141.1024 GEPOL Surface-area 1238.4216 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -797.52616880 1696.00525122 -2493.53142002 -4448.10946994 1954.57804992 -0.01362578 -1591.04139802 793.51522922 2.00505465 76.000122218063 76.000122218063 152.000244436125 -82.791078600675 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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76.1497 76.4499 76.6055 76.8197 77.0239 77.1429 77.4119 77.6221 77.7541 78.0259 78.0633 78.1998 78.2376 78.5242 78.6669 78.8096 79.0802 79.1604 79.1729 79.4574 79.6202 79.7336 79.8872 80.2778 80.4021 80.4118 80.6902 80.9167 81.1834 81.2537 81.3342 81.4384 81.5057 81.6763 81.7497 81.9082 82.0766 82.2689 82.3230 82.7018 82.8588 83.0440 83.1880 83.2542 83.4076 83.5158 83.5842 83.6779 83.9370 84.0679 84.2466 84.2790 84.4954 84.6000 84.6694 85.0015 85.0284 85.2488 85.5438 85.6205 85.6935 85.9504 86.0892 86.1095 86.2387 86.4610 86.5624 86.6297 86.7867 86.9658 87.2304 87.3864 87.4412 87.5483 87.6816 87.7852 87.8052 87.9894 88.2347 88.2568 88.4384 88.6640 88.8269 88.8808 88.9779 89.0375 89.2356 89.2551 89.5788 89.7200 89.7619 89.9113 89.9239 90.0973 90.2993 90.4521 90.5762 90.6032 90.8914 91.0408 91.2375 91.2506 91.3134 91.5170 91.6748 91.8961 91.9917 92.1402 92.3892 92.4684 92.6419 92.7550 92.8449 93.0336 93.1570 93.2833 93.5177 93.8346 93.9056 93.9245 94.0646 94.1187 94.1294 94.4757 94.5238 94.7292 94.8040 94.9619 95.0446 95.1310 95.2980 95.3540 95.4641 95.6395 95.6792 95.9812 96.0834 96.3674 96.4342 96.5070 96.7620 96.7757 96.9912 97.2825 97.4926 97.5517 97.6490 97.8022 98.0957 98.2139 98.3557 98.4828 98.7652 98.8293 98.9171 99.2026 99.4388 99.5715 99.6004 99.7383 100.0413 100.1315 100.3064 100.4077 100.4211 100.5093 100.7312 100.9012 101.2415 101.3127 101.5012 101.6034 101.6657 101.7852 102.0289 102.1469 102.1961 102.4144 102.5733 102.6874 102.9107 103.1024 103.2182 103.3016 103.5258 103.7423 103.8956 103.9628 104.1212 104.1981 104.5126 104.6346 104.6834 104.8265 105.0274 105.1342 105.2899 105.4208 105.6548 105.8372 105.9024 106.1942 106.3525 106.4839 106.6931 106.8673 106.9837 107.1705 107.1837 107.4194 107.5820 107.8340 107.9574 108.2027 108.3740 108.6509 108.8086 108.8734 108.9225 109.2006 109.2420 109.5411 109.6325 109.9002 109.9393 110.1651 110.3275 110.4411 110.4606 110.6873 110.8331 111.2017 111.3378 111.4564 111.4708 111.5672 111.6467 111.9020 112.0684 112.2591 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