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 O O O C C 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 1 1 1 2 2 2 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 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5135,1.9345,.4544;-.7835,.7225,2.1916;2.226,3.2708,-1.3214;-1.2377,-1.5852,.0941;-2.2976,-1.6295,1.141;-2.0217,-.3203,.4305;.2083,-1.7192,.5092;-1.5107,-2.1648,-1.2727;-3.6012,-2.3138,.9414;-1.3785,.7966,1.1386;-4.7155,-2.0238,1.6189;-5.9898,-2.7774,1.393;-4.7896,-.943,2.653;-.7152,3.0694,.8394;.6123,2.9764,.1756;1.6677,2.0432,.4356;1.0127,3.6929,-.9009;2.6155,2.2576,-.5062;3.8828,1.5437,-.8274;3.6051,.1181,-1.2425;2.8721,-.1459,-2.3989;4.0347,-.9505,-.4637;2.5752,-1.4495,-2.7661;3.7409,-2.2591,-.8309;3.0095,-2.5125,-1.9816;-1.9165,-1.6571,2.1587;-2.7378,-.0219,-.3265;.5207,-2.7597,.4038;.8574,-1.1156,-.1288;.3857,-1.4327,1.5433;-1.341,-3.2433,-1.2751;-2.5308,-1.9852,-1.6113;-.8353,-1.7255,-2.0098;-3.6341,-3.1164,.2102;-6.7889,-2.1041,1.0725;-6.336,-3.2476,2.317;-5.8805,-3.556,.6386;-3.8855,-.3387,2.712;-4.9709,-1.3692,3.6434;-5.6284,-.273,2.4498;-.6388,3.1396,1.924;-1.2611,3.9405,.4822;1.7114,1.295,1.2108;.5572,4.502,-1.4504;4.5448,1.5515,.0404;4.4061,2.0751,-1.6251;2.5275,.6762,-3.0159;4.6023,-.7596,.4393;2.0051,-1.6376,-3.667;4.0829,-3.0796,-.2133;2.7776,-3.5301,-2.2674; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2183.5533475806 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 7.404e-06 Time for diagonalization 0.266 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.244 sec Total time needed 0.516 sec 8 8 8 6 6 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5135,1.9345,.4544;-.7835,.7225,2.1916;2.226,3.2708,-1.3214;-1.2377,-1.5852,.0941;-2.2976,-1.6295,1.141;-2.0217,-.3203,.4305;.2083,-1.7192,.5092;-1.5107,-2.1648,-1.2727;-3.6012,-2.3138,.9414;-1.3785,.7966,1.1386;-4.7155,-2.0238,1.6189;-5.9898,-2.7774,1.393;-4.7896,-.943,2.653;-.7152,3.0694,.8394;.6123,2.9764,.1756;1.6677,2.0432,.4356;1.0127,3.6929,-.9009;2.6155,2.2576,-.5062;3.8828,1.5437,-.8274;3.6051,.1181,-1.2425;2.8721,-.1459,-2.3989;4.0347,-.9505,-.4637;2.5752,-1.4495,-2.7661;3.7409,-2.2591,-.8309;3.0095,-2.5125,-1.9816;-1.9165,-1.6571,2.1587;-2.7378,-.0219,-.3265;.5207,-2.7597,.4038;.8574,-1.1156,-.1288;.3857,-1.4327,1.5433;-1.341,-3.2433,-1.2751;-2.5308,-1.9852,-1.6113;-.8353,-1.7255,-2.0098;-3.6341,-3.1164,.2102;-6.7889,-2.1041,1.0725;-6.336,-3.2476,2.317;-5.8805,-3.556,.6386;-3.8855,-.3387,2.712;-4.9709,-1.3692,3.6434;-5.6284,-.273,2.4498;-.6388,3.1396,1.924;-1.2611,3.9405,.4822;1.7114,1.295,1.2108;.5572,4.502,-1.4504;4.5448,1.5515,.0404;4.4061,2.0751,-1.6251;2.5275,.6762,-3.0159;4.6023,-.7596,.4393;2.0051,-1.6376,-3.667;4.0829,-3.0796,-.2133;2.7776,-3.5301,-2.2674; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5135,1.9345,.4544;-.7835,.7225,2.1916;2.226,3.2708,-1.3214;-1.2377,-1.5852,.0941;-2.2976,-1.6295,1.141;-2.0217,-.3203,.4305;.2083,-1.7192,.5092;-1.5107,-2.1648,-1.2727;-3.6012,-2.3138,.9414;-1.3785,.7966,1.1386;-4.7155,-2.0238,1.6189;-5.9898,-2.7774,1.393;-4.7896,-.943,2.653;-.7152,3.0694,.8394;.6123,2.9764,.1756;1.6677,2.0432,.4356;1.0127,3.6929,-.9009;2.6155,2.2576,-.5062;3.8828,1.5437,-.8274;3.6051,.1181,-1.2425;2.8721,-.1459,-2.3989;4.0347,-.9505,-.4637;2.5752,-1.4495,-2.7661;3.7409,-2.2591,-.8309;3.0095,-2.5125,-1.9816;-1.9165,-1.6571,2.1587;-2.7378,-.0219,-.3265;.5207,-2.7597,.4038;.8574,-1.1156,-.1288;.3857,-1.4327,1.5433;-1.341,-3.2433,-1.2751;-2.5308,-1.9852,-1.6113;-.8353,-1.7255,-2.0098;-3.6341,-3.1164,.2102;-6.7889,-2.1041,1.0725;-6.336,-3.2476,2.317;-5.8805,-3.556,.6386;-3.8855,-.3387,2.712;-4.9709,-1.3692,3.6434;-5.6284,-.273,2.4498;-.6388,3.1396,1.924;-1.2611,3.9405,.4822;1.7114,1.295,1.2108;.5572,4.502,-1.4504;4.5448,1.5515,.0404;4.4061,2.0751,-1.6251;2.5275,.6762,-3.0159;4.6023,-.7596,.4393;2.0051,-1.6376,-3.667;4.0829,-3.0796,-.2133;2.7776,-3.5301,-2.2674; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 3079 GEPOL Volume 2431.8584 GEPOL Surface-area 1448.0220 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1079.73740766 2183.55334758 -3263.29075524 -5806.67024966 2543.37949442 -0.02808234 -2154.58884823 1074.85144057 2.00454571 91.000143799865 91.000143799865 182.000287599730 -106.461338264194 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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39.5401 39.6721 39.7493 39.7597 39.8803 40.0556 40.1923 40.4781 40.5004 40.7992 40.8994 41.0918 41.1307 41.2401 41.5363 41.5986 41.7343 41.8075 41.9401 42.0363 42.1981 42.3763 42.4024 42.5720 42.7201 42.7980 42.9215 43.1114 43.3098 43.3715 43.5433 43.7567 43.8611 43.9319 44.0260 44.1707 44.2460 44.4171 44.4881 44.5860 44.7496 44.7955 44.8494 44.9977 45.2314 45.3038 45.4501 45.6637 45.7092 45.8745 45.9620 46.1592 46.2875 46.3963 46.5331 46.6524 46.7848 46.8669 47.0274 47.1969 47.2471 47.4269 47.6567 47.8542 48.0384 48.1091 48.2026 48.4832 48.5284 49.0836 49.1897 49.2489 49.4933 49.7717 49.8581 49.9249 49.9747 50.1313 50.2739 50.5698 50.7023 50.8657 51.1059 51.4708 51.8660 51.9221 52.1701 52.3781 52.4954 52.6499 53.2786 53.5123 53.6910 53.8895 54.3030 54.4430 54.7324 54.7590 54.8927 55.3488 55.4727 55.6577 55.8496 56.2540 56.5994 56.6539 56.8903 56.9857 57.2617 57.4875 57.7914 57.9587 58.0984 58.3508 58.6064 58.7447 58.8963 58.9213 59.1780 59.5160 59.6367 59.8281 60.0624 60.2753 60.5464 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84.6991 84.8812 84.9785 85.2104 85.2458 85.3043 85.5082 85.5788 85.6922 85.7224 85.9538 86.1406 86.2708 86.3666 86.5236 86.6397 86.6957 86.7903 86.9351 87.2055 87.2432 87.3763 87.4604 87.5951 87.7539 87.8151 87.8618 88.0786 88.1687 88.2380 88.3556 88.4265 88.6196 88.8582 88.9891 89.1569 89.2686 89.4084 89.6451 89.7369 89.8744 89.9156 89.9940 90.1121 90.2304 90.4958 90.6294 90.7269 90.7950 90.9044 91.1248 91.2526 91.3351 91.5545 91.6684 91.8657 92.0063 92.0732 92.2435 92.4678 92.5220 92.5824 92.6985 92.8445 92.9675 93.0938 93.2547 93.3948 93.4308 93.5727 93.6110 93.7819 93.8305 93.9106 94.0861 94.2706 94.3330 94.4897 94.5843 94.7377 94.8346 95.1515 95.1641 95.3392 95.4160 95.5192 95.7745 95.7963 95.8794 95.9712 96.1070 96.1741 96.3810 96.4936 96.6350 96.8672 97.0663 97.1871 97.2333 97.4071 97.4577 97.5965 97.8173 97.9666 98.1208 98.2196 98.2695 98.5308 98.7235 98.7986 99.0157 99.1243 99.1802 99.2017 99.3225 99.4323 99.4915 99.6450 99.7766 99.9695 100.0103 100.1922 100.3640 100.5284 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1.0032 1.0034 1.0027 0.9967 0.9952 1.0066 1.0148 0.9980 0.9994 1.0112 0.9975 1.0134 0.9923 1.0079 1.0139 1.0080 1.0026 0.9910 0.9907 0.9909 -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 1.1769 0.8489 1.8436 1.1290 1.0504 0.9505 0.8471 0.9060 0.9168 0.9184 0.9642 0.9995 1.0258 1.0190 0.9902 1.0030 0.9979 0.9967 0.9968 0.9915 1.8557 0.9933 0.9620 0.9655 0.9832 0.9785 0.9998 0.9994 0.9830 0.9850 0.9234 1.0185 0.9816 1.2024 1.6678 1.6533 0.9444 0.9692 0.9137 0.8971 1.0011 1.0046 1.3516 1.3627 1.4315 0.9912 1.4128 0.9936 1.3687 0.9924 1.3953 0.9912 0.9915 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.026993397 -1079.764401058560 -18.08344 17.74126 -0.34218 -18.41072 18.33992 -0.07080 3.23165 -4.02194 -0.79029 0.86409 2.19635