Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N C 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 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.7169,.9918,1.2473;-.7868,2.1712,-.6514;-1.8671,-3.4631,-1.0494;-2.8316,.1057,3.6186;2.2554,1.3649,-.8056;2.1624,2.7408,-.246;1.3209,1.6375,.3689;1.7048,1.0998,-2.1845;3.453,.5117,-.4642;3.2684,3.3505,.5374;-.1374,1.655,.225;3.1272,4.053,1.6641;1.8068,4.3175,2.3199;4.3131,4.6339,2.3716;-2.1304,.8886,1.2252;-2.636,-.1159,.2148;-2.5021,.4571,2.5742;-1.9668,-1.3213,.0476;-3.789,.1625,-.5043;-2.4605,-2.2433,-.8644;-4.2818,-.7811,-1.3938;-3.618,-1.9821,-1.5852;-.4944,-3.5436,-1.0831;.2671,-2.6615,-1.8392;.104,-4.5786,-.3806;1.6444,-2.8238,-1.8821;1.4826,-4.7327,-.4385;2.2583,-3.8559,-1.1839;1.5923,3.4332,-.862;1.668,1.2516,1.3201;1.2745,.0999,-2.2563;.9466,1.8175,-2.4895;2.5163,1.1601,-2.9122;3.8023,.6724,.5554;3.2067,-.5469,-.5672;4.283,.7251,-1.1402;4.2685,3.2203,.1323;1.7484,3.8135,3.2883;1.6907,5.3848,2.5223;.9542,3.9988,1.7238;4.2334,5.7215,2.4401;4.3743,4.2642,3.3984;5.2504,4.3943,1.8699;-2.6011,1.8626,1.054;-1.0772,-1.5446,.6246;-4.3,1.1073,-.369;-5.1816,-.5737,-1.957;-3.9939,-2.715,-2.2873;-.2018,-1.8592,-2.3956;-.5029,-5.2588,.2033;2.2387,-2.1392,-2.4734;1.949,-5.5407,.1095;3.3326,-3.9762,-1.2241; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2550.6279365330 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 6.899e-06 Time for diagonalization 0.459 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.304 sec Total time needed 0.777 sec 8 8 8 7 6 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.7169,.9918,1.2473;-.7868,2.1712,-.6514;-1.8671,-3.4631,-1.0494;-2.8316,.1057,3.6186;2.2554,1.3649,-.8056;2.1624,2.7408,-.246;1.3209,1.6375,.3689;1.7048,1.0998,-2.1845;3.453,.5117,-.4642;3.2684,3.3505,.5374;-.1374,1.655,.225;3.1272,4.053,1.6641;1.8068,4.3175,2.3199;4.3131,4.6339,2.3716;-2.1304,.8886,1.2252;-2.636,-.1159,.2148;-2.5021,.4571,2.5742;-1.9668,-1.3213,.0476;-3.789,.1625,-.5043;-2.4605,-2.2433,-.8644;-4.2818,-.7811,-1.3938;-3.618,-1.9821,-1.5852;-.4944,-3.5436,-1.0831;.2671,-2.6615,-1.8392;.104,-4.5786,-.3806;1.6444,-2.8238,-1.8821;1.4826,-4.7327,-.4385;2.2583,-3.8559,-1.1839;1.5923,3.4332,-.862;1.668,1.2516,1.3201;1.2745,.0999,-2.2563;.9466,1.8175,-2.4895;2.5163,1.1601,-2.9122;3.8023,.6724,.5554;3.2067,-.5469,-.5672;4.283,.7251,-1.1402;4.2685,3.2203,.1323;1.7484,3.8135,3.2883;1.6907,5.3848,2.5223;.9542,3.9988,1.7238;4.2334,5.7215,2.4401;4.3743,4.2642,3.3984;5.2504,4.3943,1.8699;-2.6011,1.8626,1.054;-1.0772,-1.5446,.6246;-4.3,1.1073,-.369;-5.1816,-.5737,-1.957;-3.9939,-2.715,-2.2873;-.2018,-1.8592,-2.3956;-.5029,-5.2588,.2033;2.2387,-2.1392,-2.4734;1.949,-5.5407,.1095;3.3326,-3.9762,-1.2241; 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" 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.7169,.9918,1.2473;-.7868,2.1712,-.6514;-1.8671,-3.4631,-1.0494;-2.8316,.1057,3.6186;2.2554,1.3649,-.8056;2.1624,2.7408,-.246;1.3209,1.6375,.3689;1.7048,1.0998,-2.1845;3.453,.5117,-.4642;3.2684,3.3505,.5374;-.1374,1.655,.225;3.1272,4.053,1.6641;1.8068,4.3175,2.3199;4.3131,4.6339,2.3716;-2.1304,.8886,1.2252;-2.636,-.1159,.2148;-2.5021,.4571,2.5742;-1.9668,-1.3213,.0476;-3.789,.1625,-.5043;-2.4605,-2.2433,-.8644;-4.2818,-.7811,-1.3938;-3.618,-1.9821,-1.5852;-.4944,-3.5436,-1.0831;.2671,-2.6615,-1.8392;.104,-4.5786,-.3806;1.6444,-2.8238,-1.8821;1.4826,-4.7327,-.4385;2.2583,-3.8559,-1.1839;1.5923,3.4332,-.862;1.668,1.2516,1.3201;1.2745,.0999,-2.2563;.9466,1.8175,-2.4895;2.5163,1.1601,-2.9122;3.8023,.6724,.5554;3.2067,-.5469,-.5672;4.283,.7251,-1.1402;4.2685,3.2203,.1323;1.7484,3.8135,3.2883;1.6907,5.3848,2.5223;.9542,3.9988,1.7238;4.2334,5.7215,2.4401;4.3743,4.2642,3.3984;5.2504,4.3943,1.8699;-2.6011,1.8626,1.054;-1.0772,-1.5446,.6246;-4.3,1.1073,-.369;-5.1816,-.5737,-1.957;-3.9939,-2.715,-2.2873;-.2018,-1.8592,-2.3956;-.5029,-5.2588,.2033;2.2387,-2.1392,-2.4734;1.949,-5.5407,.1095;3.3326,-3.9762,-1.2241; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3179 GEPOL Volume 2679.9606 GEPOL Surface-area 1558.2711 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -1210.09213436 2550.62793653 -3760.72007089 -6712.45081443 2951.73074354 -0.03569175 -2414.79094297 1204.69880861 2.00447691 100.000077007793 100.000077007793 200.000154015587 -118.583140715891 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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53.5277 53.6804 53.8088 54.1912 54.4710 54.6892 55.0745 55.2174 55.3410 55.4217 55.7218 55.9647 56.3086 56.3414 56.5478 56.7060 57.0229 57.0724 57.1913 57.4174 57.7874 57.8887 58.1575 58.2278 58.3142 58.5647 58.7101 59.0989 59.1305 59.3832 59.6783 59.8830 59.8997 60.0494 60.4688 60.7876 61.1431 61.3162 61.9633 62.0853 62.2326 62.5165 62.6151 62.9276 63.3485 63.4808 63.6138 63.7893 64.0888 64.1333 64.4426 64.8493 64.9440 65.2170 65.2860 65.3577 65.6608 65.9071 66.0615 66.3944 66.5540 66.7795 67.1187 67.3771 67.4409 67.7697 67.9399 68.1782 68.2513 68.5259 68.6533 68.7915 69.0046 69.4611 69.7643 69.8011 70.1751 70.3022 70.7689 70.8658 71.2346 71.3788 71.5662 71.9726 72.0759 72.3755 72.5599 72.6037 72.8297 73.0126 73.4562 73.5279 73.7035 73.9583 74.2004 74.2755 74.3211 74.7042 74.9161 75.1364 75.1970 75.2483 75.5158 75.5521 75.7298 75.9352 76.0628 76.3046 76.6120 76.7765 76.8761 76.9091 77.0107 77.1420 77.2879 77.4416 77.8685 77.9797 78.0410 78.2314 78.3804 78.5017 78.6123 78.7619 78.8082 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