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 51 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 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 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 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1772,-1.4317,1.6249;-.2243,-2.3907,-.353;3.7653,1.8383,-.2293;-2.37,-.0752,-.5295;-3.0449,-1.3667,-.1788;-1.8404,-.9108,.6236;-3.0148,1.2328,-.1406;-1.6156,.0063,-1.8337;-4.3637,-1.435,.4809;-.5735,-1.6566,.5437;-5.3758,-2.2083,.0767;-6.6749,-2.2385,.8217;-5.2879,-3.1067,-1.1291;1.4598,-2.0601,1.6858;2.4438,-1.4487,.7288;2.6054,-.0676,.6885;3.2202,-2.2593,-.0901;3.5339,.4875,-.1804;4.1628,-1.6926,-.9366;4.3189,-.3168,-.9953;2.7122,2.7158,-.1622;1.5149,2.4844,-.8282;2.9108,3.8871,.5548;.5092,3.4377,-.7619;1.9001,4.837,.6023;.6947,4.6154,-.0493;-2.8331,-2.1735,-.8734;-2.0516,-.5027,1.6058;-3.7731,1.5169,-.8728;-2.2686,2.0296,-.1131;-3.4922,1.1975,.8376;-2.2702,.4178,-2.6043;-1.2644,-.9597,-2.1889;-.7538,.6715,-1.7492;-4.5035,-.8153,1.3615;-6.6678,-1.5829,1.6923;-6.9053,-3.2512,1.1633;-7.5041,-1.9371,.1765;-6.2651,-3.5143,-1.3872;-4.6246,-3.957,-.9541;-4.9109,-2.5839,-2.0092;1.3725,-3.1351,1.5188;1.7865,-1.9107,2.7145;2.0143,.5696,1.3358;3.0893,-3.3338,-.0637;4.7688,-2.3251,-1.5719;5.0425,.1324,-1.6634;1.3638,1.5752,-1.3967;3.8504,4.0542,1.0662;-.4242,3.2577,-1.2798;2.057,5.7512,1.1597;-.0933,5.3553,-.0051; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2268.8297100356 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 7.122e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.498 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 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 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1772,-1.4317,1.6249;-.2243,-2.3907,-.353;3.7653,1.8383,-.2293;-2.37,-.0752,-.5295;-3.0449,-1.3667,-.1788;-1.8404,-.9108,.6236;-3.0148,1.2328,-.1406;-1.6156,.0063,-1.8337;-4.3637,-1.435,.4809;-.5735,-1.6566,.5437;-5.3758,-2.2083,.0767;-6.6749,-2.2385,.8217;-5.2879,-3.1067,-1.1291;1.4598,-2.0601,1.6858;2.4438,-1.4487,.7288;2.6054,-.0676,.6885;3.2202,-2.2593,-.0901;3.5339,.4875,-.1804;4.1628,-1.6926,-.9366;4.3189,-.3168,-.9953;2.7122,2.7158,-.1622;1.5149,2.4844,-.8282;2.9108,3.8871,.5548;.5092,3.4377,-.7619;1.9001,4.837,.6023;.6947,4.6154,-.0493;-2.8331,-2.1735,-.8734;-2.0516,-.5027,1.6058;-3.7731,1.5169,-.8728;-2.2686,2.0296,-.1131;-3.4922,1.1975,.8376;-2.2702,.4178,-2.6043;-1.2644,-.9597,-2.1889;-.7538,.6715,-1.7492;-4.5035,-.8153,1.3615;-6.6678,-1.5829,1.6923;-6.9053,-3.2512,1.1633;-7.5041,-1.9371,.1765;-6.2651,-3.5143,-1.3872;-4.6246,-3.957,-.9541;-4.9109,-2.5839,-2.0092;1.3725,-3.1351,1.5188;1.7865,-1.9107,2.7145;2.0143,.5696,1.3358;3.0893,-3.3338,-.0637;4.7688,-2.3251,-1.5719;5.0425,.1324,-1.6634;1.3638,1.5752,-1.3967;3.8504,4.0542,1.0662;-.4242,3.2577,-1.2798;2.0571,5.7512,1.1597;-.0933,5.3553,-.0051; 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" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1772,-1.4317,1.6249;-.2243,-2.3907,-.353;3.7653,1.8383,-.2293;-2.37,-.0752,-.5295;-3.0449,-1.3667,-.1788;-1.8404,-.9108,.6236;-3.0148,1.2328,-.1406;-1.6156,.0063,-1.8337;-4.3637,-1.435,.4809;-.5735,-1.6566,.5437;-5.3758,-2.2083,.0767;-6.6749,-2.2385,.8217;-5.2879,-3.1067,-1.1291;1.4598,-2.0601,1.6858;2.4438,-1.4487,.7288;2.6054,-.0676,.6885;3.2202,-2.2593,-.0901;3.5339,.4875,-.1804;4.1628,-1.6926,-.9366;4.3189,-.3168,-.9953;2.7122,2.7158,-.1622;1.5149,2.4844,-.8282;2.9108,3.8871,.5548;.5092,3.4377,-.7619;1.9001,4.837,.6023;.6947,4.6154,-.0493;-2.8331,-2.1735,-.8734;-2.0516,-.5027,1.6058;-3.7731,1.5169,-.8728;-2.2686,2.0296,-.1131;-3.4922,1.1975,.8376;-2.2702,.4178,-2.6043;-1.2644,-.9597,-2.1889;-.7538,.6715,-1.7492;-4.5035,-.8153,1.3615;-6.6678,-1.5829,1.6923;-6.9053,-3.2512,1.1633;-7.5041,-1.9371,.1765;-6.2651,-3.5143,-1.3872;-4.6246,-3.957,-.9541;-4.9109,-2.5839,-2.0092;1.3725,-3.1351,1.5188;1.7865,-1.9107,2.7145;2.0143,.5696,1.3358;3.0893,-3.3338,-.0637;4.7688,-2.3251,-1.5719;5.0425,.1324,-1.6634;1.3638,1.5752,-1.3967;3.8504,4.0542,1.0662;-.4242,3.2577,-1.2798;2.057,5.7512,1.1597;-.0933,5.3553,-.0051; 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 3095 GEPOL Volume 2508.5967 GEPOL Surface-area 1478.6812 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1117.85568166 2268.82971004 -3386.68539170 -6027.32688684 2640.64149514 -0.03116368 -2230.65387646 1112.79819480 2.00454484 93.999940954081 93.999940954081 187.999881908161 -110.227216161433 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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108.1288 108.2600 108.3104 108.3990 108.8200 108.9034 109.1247 109.2271 109.3060 109.5869 109.6460 109.7653 109.9571 110.0552 110.3852 110.4454 110.5449 110.7922 110.9789 111.0726 111.2125 111.3244 111.3957 111.5691 111.8490 112.0076 112.1481 112.1757 112.3377 112.3784 112.6067 112.8965 113.1213 113.2237 113.3528 113.5889 113.7772 113.8223 113.9430 113.9986 114.1417 114.3548 114.6764 114.7151 114.8807 114.9657 115.1545 115.2612 115.3317 115.4182 115.5980 115.7824 115.9995 116.1243 116.1759 116.3423 116.5209 116.5702 116.6356 116.8784 116.9310 117.1170 117.3169 117.4713 117.6058 117.6933 117.7308 117.9453 118.0872 118.1934 118.2491 118.3826 118.4402 118.5137 118.7829 118.8706 118.9654 119.1884 119.2995 119.4443 119.6132 119.6453 119.7065 119.9062 120.1082 120.2757 120.4447 120.6055 120.6719 120.7784 120.9331 121.2782 121.3910 121.6497 121.8295 122.1208 122.2284 122.5428 122.6686 122.8590 122.9054 123.0001 123.2527 123.4560 123.6363 123.7581 123.9089 124.2747 124.5590 124.7097 124.7200 124.9680 125.5901 125.6827 126.0424 126.2846 126.4245 126.4381 126.8084 126.9850 127.6131 127.8796 128.2914 128.3696 128.6830 128.8661 129.3589 129.3718 129.5637 129.6001 129.7599 129.8563 129.9664 130.2375 130.2812 130.3889 130.5781 130.7761 130.9558 131.0925 131.4049 131.4460 131.5998 131.7656 131.8416 131.9050 132.1673 132.2263 132.7290 132.8437 132.9818 133.1127 133.3041 133.4089 133.7914 134.1020 134.1785 134.8365 134.9706 135.3140 135.3863 135.6013 135.8281 135.9372 135.9781 136.1540 136.6715 137.0441 137.5178 137.8881 138.0149 138.1491 138.2129 138.6712 138.9387 139.2956 139.3392 139.6908 139.7442 140.0576 140.2995 140.5579 140.8540 141.2111 141.3859 141.4706 141.6375 141.8758 142.2895 142.8360 143.1510 143.5059 143.7486 144.1715 144.3671 144.5181 144.5801 144.7501 144.9365 145.2019 145.2508 145.4949 145.6160 145.9306 146.1092 146.1256 146.5082 146.6415 146.7332 147.1212 147.4411 147.6969 147.8947 148.0062 148.1047 148.1936 148.2933 148.6117 148.6911 148.8886 149.0557 149.3603 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