Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2935,-1.6572,.4148;.8711,-2.9032,.6117;.0186,-1.474,-.9445;-.8695,-1.5235,1.1625;1.2587,-.6154,.9011;2.2182,-.657,.5317;.9408,.3824,.7714;-3.6141,1.8825,-1.2853;-1.9408,.9934,2.0413;.5645,1.7398,.5424;.3047,1.7676,-.4134;3.6306,-.4791,.0121;3.6879,.5072,.0034;-.293,1.8652,1.0255;3.6132,-.7322,-.9194;-2.8638,1.4043,-.9168;-3.0749,.4461,-1.0214;-1.8995,1.855,1.6166;-2.3474,1.7211,.7545;-.3507,1.6674,-1.9982;-.117,.7635,-2.2309;-1.2895,1.6076,-1.7193;3.5014,2.2329,.076;3.9439,2.4925,.8923;2.5586,2.2962,.2871;-3.2741,-1.2531,-1.1643;-2.4007,-1.5189,-1.4741;-3.3031,-1.5734,-.2566; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.5030016241 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.037 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2935,-1.6572,.4148;.8711,-2.9032,.6117;.0186,-1.474,-.9445;-.8695,-1.5235,1.1625;1.2587,-.6154,.9011;2.2182,-.657,.5317;.9408,.3824,.7714;-3.6141,1.8825,-1.2853;-1.9408,.9934,2.0413;.5645,1.7398,.5424;.3047,1.7676,-.4134;3.6306,-.4791,.0121;3.6879,.5072,.0034;-.293,1.8652,1.0255;3.6132,-.7322,-.9194;-2.8638,1.4043,-.9168;-3.0749,.4461,-1.0214;-1.8995,1.855,1.6166;-2.3474,1.7211,.7545;-.3507,1.6674,-1.9982;-.117,.7635,-2.2309;-1.2895,1.6076,-1.7193;3.5014,2.2329,.076;3.9439,2.4925,.8923;2.5586,2.2962,.2871;-3.2741,-1.2531,-1.1643;-2.4007,-1.5189,-1.4741;-3.3031,-1.5734,-.2566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1991 GEPOL Volume 1280.0633 GEPOL Surface-area 956.9880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30908498 924.50300162 -1858.81208660 -3136.63333137 1277.82124477 -0.07792632 -1862.81553346 928.50644848 2.00624943 56.000031757023 56.000031757023 112.000063514046 -59.248785999671 -5.080309970695 -64.329095970366 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -681.6342 -681.5996 -681.5442 -531.0733 -530.6274 -530.5505 -530.4636 -530.4607 -530.4270 -530.2188 -530.2040 -192.1960 -35.6374 -34.3348 -34.2974 -31.4038 -30.7582 -30.5932 -30.5035 -30.2542 -30.1510 -30.0828 -29.7308 -17.6716 -17.1375 -16.3145 -16.2801 -16.2200 -16.1724 -16.0558 -15.9726 -15.8952 -15.8856 -15.2562 -14.9587 -13.5539 -13.3047 -13.0179 -12.8797 -12.7964 -12.6732 -12.5114 -12.4638 -12.2156 -12.0676 -11.9665 -11.7207 -11.4884 -11.2997 -10.4375 -10.4096 -10.3104 -10.2973 -10.2543 -10.0677 -10.0334 2.7133 3.5611 4.2421 4.4975 4.8294 4.9300 6.1021 6.3193 6.7365 7.3741 7.6354 7.8788 8.0132 8.4043 8.7182 8.7869 9.3740 9.4765 10.0150 10.7198 11.5739 12.9753 13.7725 15.0167 21.8198 22.1924 22.6017 22.9854 23.1451 23.5796 24.1245 24.4649 24.9149 25.1503 25.3165 25.4678 25.7331 26.2332 26.5381 26.9994 27.1887 27.5717 27.9138 28.0489 28.2611 28.4408 29.0113 29.4677 29.6382 30.2622 30.7168 30.8140 30.9796 31.2795 31.2914 31.6620 31.8859 32.2956 32.4728 32.8876 32.9907 33.2630 33.4667 33.6608 33.8695 34.0936 34.7203 35.2008 35.4182 36.1914 36.5727 36.9115 37.2615 37.5179 37.9299 38.1482 38.5751 39.0803 39.3173 41.1861 41.9697 45.1865 45.9330 46.2549 46.6316 47.3993 47.7211 47.7361 47.8723 47.9274 48.0929 48.1808 48.2429 48.2576 48.3527 48.4008 48.4919 48.5421 48.5706 48.6096 48.6849 48.9786 49.0272 49.0571 49.1292 49.2192 49.5108 50.8981 51.3991 51.5034 51.8060 52.3751 52.4470 52.9320 53.4332 53.7293 55.1767 55.4456 56.6429 60.5438 65.0058 66.0607 66.8566 67.1528 67.9164 68.3692 68.4180 69.3805 69.5990 69.9328 71.4163 72.4577 72.7754 74.0020 74.1972 74.2455 74.7917 75.8427 76.4200 80.3014 82.2770 88.0613 88.9459 88.9859 270.3071 686.4027 688.5422 690.9442 693.0313 693.7408 694.7043 696.5977 699.0036 890.4591 891.2305 899.2679 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699568 -0.393960 -0.405068 -0.396904 -0.819980 0.521692 0.527673 0.473753 0.460627 -0.938177 0.470326 -0.901256 0.472263 0.473375 0.474212 -0.893374 0.475355 -0.906773 0.466266 -0.908228 0.458470 0.465023 -0.885635 0.469916 0.466307 -0.870092 0.471906 0.472713 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3004 9.3940 9.4051 9.3969 8.8200 0.4783 0.4723 0.5262 0.5394 8.9382 0.5297 8.9013 0.5277 0.5266 0.5258 8.8934 0.5246 8.9068 0.5337 8.9082 0.5415 0.5350 8.8856 0.5301 0.5337 8.8701 0.5281 0.5273 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6996 -0.3940 -0.4051 -0.3969 -0.8200 0.5217 0.5277 0.4738 0.4606 -0.9382 0.4703 -0.9013 0.4723 0.4734 0.4742 -0.8934 0.4754 -0.9068 0.4663 -0.9082 0.4585 0.4650 -0.8856 0.4699 0.4663 -0.8701 0.4719 0.4727 3.6744 1.0043 0.9979 1.0015 1.8112 0.7507 0.7387 0.7606 0.7755 1.6562 0.8055 1.6695 0.8022 0.8042 0.7602 1.7017 0.7967 1.6457 0.8050 1.6430 0.7813 0.8065 1.6671 0.7637 0.7900 1.6884 0.7715 0.7641 3.6744 1.0043 0.9979 1.0015 1.8112 0.7507 0.7387 0.7606 0.7755 1.6562 0.8055 1.6695 0.8022 0.8042 0.7602 1.7017 0.7967 1.6457 0.8050 1.6430 0.7813 0.8065 1.6671 0.7637 0.7900 1.6884 0.7715 0.7641 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 0.9724 0.9206 0.9527 0.7638 0.5154 0.4753 0.2281 0.2557 0.7588 0.7686 0.6311 0.6297 0.1720 0.6435 0.7601 0.1577 0.1724 0.6363 0.1322 0.1346 0.1578 0.6709 0.7650 0.6704 0.7657 0.7208 0.7470 0.7579 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011290598 -934.227886159572 -1.90633 0.94716 -0.95918 19.00679 -17.44855 1.55823 -4.04963 3.22967 -0.81996 2.00510 5.09657 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2966,-1.658,.4163;.8806,-2.901,.6079;.0139,-1.4707,-.9409;-.8644,-1.532,1.1687;1.2587,-.6136,.9021;2.2159,-.6537,.5288;.938,.3833,.7697;-3.6158,1.8837,-1.2847;-1.9443,.9885,2.0387;.5647,1.7419,.542;.3051,1.7664,-.4137;3.6288,-.4778,.0142;3.6801,.5085,-.005;-.2927,1.8679,1.0246;3.6184,-.7412,-.9133;-2.8637,1.4069,-.919;-3.0771,.4487,-1.0132;-1.8977,1.8535,1.6188;-2.3458,1.7275,.7557;-.3494,1.6645,-1.9982;-.1212,.7587,-2.2315;-1.2885,1.6109,-1.7207;3.5017,2.2322,.0776;3.9431,2.4944,.8922;2.559,2.2928,.2889;-3.2705,-1.2511,-1.1704;-2.3973,-1.5236,-1.473;-3.3087,-1.5698,-.2622; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.5467507653 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.963e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2966,-1.658,.4163;.8806,-2.901,.6079;.0139,-1.4707,-.9409;-.8644,-1.532,1.1687;1.2587,-.6136,.9021;2.2159,-.6537,.5288;.938,.3833,.7697;-3.6158,1.8837,-1.2847;-1.9443,.9885,2.0387;.5647,1.7419,.542;.3051,1.7664,-.4137;3.6288,-.4778,.0142;3.6801,.5085,-.005;-.2927,1.8679,1.0246;3.6184,-.7412,-.9133;-2.8637,1.4069,-.919;-3.0771,.4487,-1.0132;-1.8977,1.8535,1.6188;-2.3458,1.7275,.7557;-.3494,1.6645,-1.9982;-.1212,.7587,-2.2315;-1.2885,1.6109,-1.7207;3.5017,2.2322,.0776;3.9431,2.4944,.8922;2.559,2.2928,.2889;-3.2705,-1.2511,-1.1704;-2.3973,-1.5236,-1.473;-3.3087,-1.5698,-.2622; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1992 GEPOL Volume 1279.8077 GEPOL Surface-area 956.9219 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30914650 924.54675077 -1858.85589726 -3136.72109930 1277.86520204 -0.07792990 -1862.82359136 928.51444486 2.00624083 56.000032471207 56.000032471207 112.000064942413 -59.249908935275 -5.080417217752 -64.330326153027 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -681.6357 -681.5943 -681.5482 -531.0712 -530.6233 -530.5441 -530.4572 -530.4542 -530.4278 -530.2269 -530.2041 -192.1912 -35.6399 -34.3328 -34.3026 -31.4101 -30.7562 -30.5991 -30.5070 -30.2575 -30.1491 -30.0869 -29.7321 -17.6721 -17.1394 -16.3262 -16.2768 -16.2256 -16.1773 -16.0542 -15.9725 -15.9022 -15.8846 -15.2576 -14.9599 -13.5569 -13.3019 -13.0206 -12.8801 -12.7965 -12.6752 -12.5100 -12.4627 -12.2165 -12.0665 -11.9668 -11.7200 -11.4891 -11.3031 -10.4373 -10.4079 -10.3133 -10.2948 -10.2579 -10.0691 -10.0350 2.7141 3.5690 4.2394 4.4988 4.8357 4.9316 6.1052 6.3199 6.7446 7.3792 7.6320 7.8757 8.0241 8.4112 8.7206 8.7894 9.3748 9.4781 10.0219 10.7324 11.5776 12.9785 13.7801 15.0247 21.8130 22.2002 22.6150 22.9953 23.1473 23.5754 24.1200 24.4554 24.9177 25.1516 25.3189 25.4678 25.7273 26.2376 26.5493 27.0022 27.2100 27.5707 27.9075 28.0539 28.2619 28.4313 29.0093 29.4694 29.6441 30.2579 30.6945 30.8153 30.9917 31.2894 31.3208 31.6568 31.8971 32.2773 32.4783 32.8757 32.9997 33.2687 33.4719 33.6731 33.8576 34.0938 34.7167 35.2043 35.4273 36.1809 36.5670 36.8912 37.2676 37.5141 37.9349 38.1383 38.5767 39.0839 39.3429 41.1932 41.9640 45.1894 45.9405 46.2619 46.6224 47.4060 47.7208 47.7420 47.8752 47.9226 48.0938 48.1805 48.2427 48.2629 48.3529 48.4032 48.4946 48.5358 48.5751 48.6155 48.6836 48.9824 49.0290 49.0559 49.1295 49.2169 49.5208 50.9025 51.4188 51.5132 51.8106 52.3792 52.4469 52.9258 53.4404 53.7386 55.1861 55.4557 56.6459 60.5638 65.0202 66.0935 66.8744 67.1711 67.8663 68.3389 68.4976 69.3872 69.6190 69.9603 71.4432 72.4513 72.8007 74.0399 74.1765 74.2189 74.8126 75.8632 76.4359 80.3066 82.2844 88.0704 88.9714 88.9813 270.3230 686.4063 688.5588 690.9400 693.0112 693.7668 694.7105 696.6143 699.0356 890.4623 891.2436 899.2772 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698825 -0.393356 -0.405131 -0.397053 -0.819755 0.521814 0.527619 0.473627 0.460770 -0.938113 0.470420 -0.901540 0.472379 0.473499 0.474193 -0.893352 0.475170 -0.906495 0.466164 -0.908168 0.458471 0.465050 -0.885569 0.469903 0.466395 -0.870236 0.471762 0.472708 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3012 9.3934 9.4051 9.3971 8.8198 0.4782 0.4724 0.5264 0.5392 8.9381 0.5296 8.9015 0.5276 0.5265 0.5258 8.8934 0.5248 8.9065 0.5338 8.9082 0.5415 0.5350 8.8856 0.5301 0.5336 8.8702 0.5282 0.5273 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6988 -0.3934 -0.4051 -0.3971 -0.8198 0.5218 0.5276 0.4736 0.4608 -0.9381 0.4704 -0.9015 0.4724 0.4735 0.4742 -0.8934 0.4752 -0.9065 0.4662 -0.9082 0.4585 0.4650 -0.8856 0.4699 0.4664 -0.8702 0.4718 0.4727 3.6754 1.0051 0.9979 1.0012 1.8113 0.7505 0.7387 0.7607 0.7754 1.6565 0.8054 1.6690 0.8020 0.8041 0.7602 1.7015 0.7969 1.6460 0.8050 1.6431 0.7814 0.8065 1.6672 0.7637 0.7900 1.6881 0.7718 0.7640 3.6754 1.0051 0.9979 1.0012 1.8113 0.7505 0.7387 0.7607 0.7754 1.6565 0.8054 1.6690 0.8020 0.8041 0.7602 1.7015 0.7969 1.6460 0.8050 1.6431 0.7814 0.8065 1.6672 0.7637 0.7900 1.6881 0.7718 0.7640 -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 0.9732 0.9200 0.9530 0.7645 0.5150 0.4750 0.2283 0.2561 0.7590 0.7685 0.6310 0.6297 0.1720 0.6429 0.7602 0.1581 0.1722 0.6369 0.1316 0.1344 0.1575 0.6715 0.7650 0.6706 0.7657 0.7205 0.7470 0.7581 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011290007 -934.227914588240 -1.95091 0.96705 -0.98386 19.00893 -17.45518 1.55375 -4.06665 3.24469 -0.82196 2.01438 5.12015 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3026,-1.6588,.4175;.9008,-2.8952,.5993;.0109,-1.4639,-.9371;-.8579,-1.5508,1.1744;1.257,-.6099,.9068;2.214,-.6496,.535;.9357,.3869,.7709;-3.6205,1.89,-1.2814;-1.9452,.9822,2.0373;.5639,1.7453,.5397;.3028,1.7654,-.4156;3.6241,-.4782,.0158;3.6772,.508,-.0074;-.2924,1.8697,1.0241;3.6233,-.749,-.9083;-2.8665,1.4138,-.9197;-3.0731,.456,-1.0231;-1.8952,1.851,1.6227;-2.3454,1.7321,.7606;-.3492,1.6585,-1.9996;-.1283,.7498,-2.2309;-1.2884,1.6134,-1.7231;3.4991,2.2278,.0761;3.9422,2.4954,.8869;2.5572,2.2877,.2897;-3.2667,-1.2476,-1.1772;-2.3913,-1.5291,-1.4644;-3.3231,-1.5631,-.2684; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.5864835509 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.963e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3026,-1.6588,.4175;.9008,-2.8952,.5993;.0109,-1.4639,-.9371;-.8579,-1.5508,1.1744;1.257,-.6099,.9068;2.214,-.6496,.535;.9357,.3869,.7709;-3.6205,1.89,-1.2814;-1.9452,.9822,2.0373;.5639,1.7453,.5397;.3028,1.7654,-.4156;3.6241,-.4782,.0158;3.6772,.508,-.0074;-.2924,1.8697,1.0241;3.6233,-.749,-.9083;-2.8665,1.4138,-.9197;-3.0731,.456,-1.0231;-1.8952,1.851,1.6227;-2.3454,1.7321,.7606;-.3492,1.6585,-1.9996;-.1283,.7498,-2.2309;-1.2884,1.6134,-1.7231;3.4991,2.2278,.0761;3.9422,2.4954,.8869;2.5572,2.2877,.2897;-3.2667,-1.2476,-1.1772;-2.3913,-1.5291,-1.4644;-3.3231,-1.5631,-.2684; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1992 GEPOL Volume 1279.9744 GEPOL Surface-area 957.4014 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30919077 924.58648355 -1858.89567432 -3136.81660853 1277.92093421 -0.07781069 -1862.83061727 928.52142650 2.00623331 56.000028024934 56.000028024934 112.000056049868 -59.250940984193 -5.080498684030 -64.331439668223 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -681.6392 -681.5876 -681.5543 -531.0691 -530.6180 -530.5315 -530.4551 -530.4477 -530.4284 -530.2350 -530.2080 -192.1889 -35.6421 -34.3326 -34.3062 -31.4143 -30.7507 -30.6018 -30.5104 -30.2586 -30.1520 -30.0890 -29.7357 -17.6739 -17.1425 -16.3400 -16.2806 -16.2380 -16.1751 -16.0506 -15.9744 -15.9107 -15.8821 -15.2585 -14.9613 -13.5621 -13.2960 -13.0206 -12.8804 -12.7962 -12.6766 -12.5112 -12.4582 -12.2129 -12.0635 -11.9668 -11.7220 -11.4907 -11.3084 -10.4355 -10.4050 -10.3132 -10.2932 -10.2584 -10.0731 -10.0385 2.7135 3.5783 4.2355 4.5011 4.8424 4.9320 6.1101 6.3162 6.7564 7.3819 7.6287 7.8681 8.0353 8.4198 8.7167 8.7985 9.3757 9.4809 10.0296 10.7267 11.5863 12.9697 13.7985 15.0268 21.8104 22.2054 22.6177 23.0178 23.1563 23.5703 24.1217 24.4462 24.9325 25.1401 25.3220 25.4707 25.7210 26.2387 26.5481 27.0008 27.2176 27.5756 27.8993 28.0637 28.2538 28.4224 29.0186 29.4823 29.6479 30.2490 30.6969 30.8146 31.0056 31.2923 31.3394 31.6462 31.8898 32.2608 32.4840 32.8596 33.0084 33.2872 33.4839 33.6828 33.8449 34.0788 34.7159 35.2094 35.4356 36.1563 36.5502 36.8539 37.2802 37.5051 37.9351 38.1271 38.5973 39.0816 39.3780 41.1795 41.9766 45.1889 45.9414 46.2633 46.6182 47.4058 47.7239 47.7566 47.8797 47.9213 48.0893 48.1880 48.2478 48.2704 48.3548 48.4053 48.4934 48.5337 48.5749 48.6215 48.6880 48.9818 49.0287 49.0554 49.1318 49.2157 49.5314 50.9276 51.4418 51.5235 51.8264 52.3904 52.4531 52.9157 53.4470 53.7522 55.1634 55.4638 56.6340 60.5845 65.0316 66.1355 66.8988 67.1648 67.8067 68.2667 68.5701 69.3983 69.6329 69.9825 71.4809 72.4557 72.8329 74.1009 74.1255 74.1982 74.8119 75.8909 76.4673 80.3387 82.2897 88.0691 88.9730 88.9921 270.3312 686.4107 688.5733 690.9334 692.9858 693.7846 694.6936 696.6212 699.0523 890.4571 891.2494 899.2735 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698387 -0.392519 -0.405383 -0.397539 -0.819506 0.522139 0.527518 0.473491 0.460974 -0.938131 0.470546 -0.902128 0.472657 0.473700 0.474207 -0.893369 0.474883 -0.905964 0.465990 -0.907904 0.458475 0.464991 -0.885721 0.469963 0.466593 -0.870559 0.471613 0.472598 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3016 9.3925 9.4054 9.3975 8.8195 0.4779 0.4725 0.5265 0.5390 8.9381 0.5295 8.9021 0.5273 0.5263 0.5258 8.8934 0.5251 8.9060 0.5340 8.9079 0.5415 0.5350 8.8857 0.5300 0.5334 8.8706 0.5284 0.5274 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6984 -0.3925 -0.4054 -0.3975 -0.8195 0.5221 0.5275 0.4735 0.4610 -0.9381 0.4705 -0.9021 0.4727 0.4737 0.4742 -0.8934 0.4749 -0.9060 0.4660 -0.9079 0.4585 0.4650 -0.8857 0.4700 0.4666 -0.8706 0.4716 0.4726 3.6759 1.0060 0.9977 1.0005 1.8115 0.7502 0.7388 0.7609 0.7752 1.6568 0.8053 1.6680 0.8017 0.8039 0.7602 1.7010 0.7973 1.6466 0.8051 1.6434 0.7816 0.8065 1.6672 0.7637 0.7899 1.6874 0.7722 0.7638 3.6759 1.0060 0.9977 1.0005 1.8115 0.7502 0.7388 0.7609 0.7752 1.6568 0.8053 1.6680 0.8017 0.8039 0.7602 1.7010 0.7973 1.6466 0.8051 1.6434 0.7816 0.8065 1.6672 0.7637 0.7899 1.6874 0.7722 0.7638 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 0.9740 0.9187 0.9532 0.7653 0.5149 0.4747 0.2280 0.2565 0.7591 0.7685 0.6307 0.6297 0.1722 0.6421 0.7601 0.1585 0.1721 0.6379 0.1308 0.1340 0.1567 0.6725 0.7647 0.6711 0.7656 0.7200 0.7467 0.7586 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011287916 -934.227926619500 -2.02098 1.02092 -1.00005 19.02101 -17.46140 1.55961 -4.06768 3.25483 -0.81285 2.02317 5.14248 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3078,-1.66,.4167;.9215,-2.8896,.5891;.0113,-1.4593,-.9364;-.8541,-1.5717,1.1753;1.2536,-.6058,.9105;2.2118,-.6458,.5408;.9325,.3905,.7716;-3.6249,1.8959,-1.2799;-1.9413,.9785,2.037;.5627,1.7485,.537;.3006,1.7659,-.4182;3.6218,-.4788,.0217;3.6765,.5073,-.0065;-.2926,1.8743,1.0229;3.6266,-.7575,-.9003;-2.8688,1.4207,-.9213;-3.0739,.4627,-1.0236;-1.8939,1.8487,1.6258;-2.3456,1.7312,.7648;-.3494,1.653,-2.0018;-.133,.7421,-2.2282;-1.2891,1.6138,-1.727;3.4965,2.2241,.0726;3.942,2.495,.8813;2.555,2.2845,.2882;-3.2641,-1.2445,-1.1835;-2.3839,-1.5291,-1.4537;-3.338,-1.5568,-.2747; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4793947719 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.962e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3078,-1.66,.4167;.9215,-2.8896,.5891;.0113,-1.4593,-.9364;-.8541,-1.5717,1.1753;1.2536,-.6058,.9105;2.2118,-.6458,.5408;.9325,.3905,.7716;-3.6249,1.8959,-1.2799;-1.9413,.9785,2.037;.5627,1.7485,.537;.3006,1.7659,-.4182;3.6218,-.4788,.0217;3.6765,.5073,-.0065;-.2926,1.8743,1.0229;3.6266,-.7575,-.9003;-2.8688,1.4207,-.9213;-3.0739,.4627,-1.0236;-1.8939,1.8487,1.6258;-2.3456,1.7312,.7648;-.3494,1.653,-2.0018;-.133,.7421,-2.2282;-1.2891,1.6138,-1.727;3.4965,2.2241,.0726;3.942,2.495,.8813;2.555,2.2845,.2882;-3.2641,-1.2445,-1.1835;-2.3839,-1.5291,-1.4537;-3.338,-1.5568,-.2747; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1997 GEPOL Volume 1280.4376 GEPOL Surface-area 957.9358 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30920133 924.47939477 -1858.78859611 -3136.60759512 1277.81899901 -0.07784737 -1862.82985101 928.52064967 2.00623417 56.000023242461 56.000023242461 112.000046484922 -59.250791242094 -5.080456877692 -64.331248119786 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -681.6430 -681.5858 -681.5572 -531.0706 -530.6153 -530.5316 -530.4610 -530.4483 -530.4309 -530.2375 -530.2098 -192.1913 -35.6419 -34.3335 -34.3056 -31.4153 -30.7451 -30.6000 -30.5105 -30.2561 -30.1586 -30.0872 -29.7395 -17.6723 -17.1436 -16.3449 -16.2810 -16.2445 -16.1707 -16.0479 -15.9760 -15.9142 -15.8824 -15.2581 -14.9610 -13.5648 -13.2893 -13.0208 -12.8803 -12.7961 -12.6768 -12.5132 -12.4558 -12.2099 -12.0620 -11.9677 -11.7263 -11.4922 -11.3122 -10.4364 -10.4022 -10.3136 -10.2939 -10.2590 -10.0763 -10.0406 2.7106 3.5795 4.2331 4.5055 4.8396 4.9279 6.1124 6.3130 6.7626 7.3771 7.6250 7.8637 8.0424 8.4194 8.7140 8.8002 9.3653 9.4765 10.0297 10.7229 11.5904 12.9549 13.8139 15.0224 21.8117 22.2067 22.6209 23.0344 23.1660 23.5692 24.1281 24.4431 24.9453 25.1216 25.3243 25.4696 25.7173 26.2420 26.5494 26.9875 27.2260 27.5749 27.8891 28.0713 28.2461 28.4128 29.0244 29.4958 29.6500 30.2398 30.6822 30.8090 31.0082 31.2954 31.3433 31.6326 31.8799 32.2475 32.4840 32.8380 33.0132 33.2935 33.4894 33.6920 33.8296 34.0678 34.7173 35.2187 35.4361 36.1274 36.5363 36.8261 37.2844 37.4929 37.9308 38.1315 38.6306 39.0653 39.4311 41.1562 41.9832 45.1803 45.9424 46.2447 46.6211 47.4063 47.7215 47.7650 47.8824 47.9210 48.0830 48.1928 48.2488 48.2775 48.3570 48.4085 48.4944 48.5316 48.5722 48.6218 48.6950 48.9815 49.0280 49.0567 49.1317 49.2167 49.5357 50.9401 51.4554 51.5330 51.8333 52.3971 52.4596 52.9034 53.4429 53.7581 55.1439 55.4680 56.6106 60.5928 65.0359 66.1417 66.9240 67.1262 67.7789 68.2422 68.5841 69.3858 69.6347 69.9878 71.4929 72.4434 72.8287 74.0795 74.1246 74.1949 74.7505 75.8852 76.4642 80.3620 82.2895 88.0548 88.9749 88.9834 270.3215 686.4130 688.5739 690.9292 692.9645 693.7855 694.6702 696.6156 699.0621 890.4492 891.2432 899.2605 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698830 -0.392366 -0.405651 -0.397957 -0.819436 0.522304 0.527457 0.473477 0.461129 -0.938096 0.470644 -0.902577 0.472905 0.473838 0.474324 -0.893283 0.474593 -0.905501 0.465759 -0.907749 0.458427 0.464925 -0.885916 0.470096 0.466767 -0.870861 0.471442 0.472477 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3012 9.3924 9.4057 9.3980 8.8194 0.4777 0.4725 0.5265 0.5389 8.9381 0.5294 8.9026 0.5271 0.5262 0.5257 8.8933 0.5254 8.9055 0.5342 8.9077 0.5416 0.5351 8.8859 0.5299 0.5332 8.8709 0.5286 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6988 -0.3924 -0.4057 -0.3980 -0.8194 0.5223 0.5275 0.4735 0.4611 -0.9381 0.4706 -0.9026 0.4729 0.4738 0.4743 -0.8933 0.4746 -0.9055 0.4658 -0.9077 0.4584 0.4649 -0.8859 0.4701 0.4668 -0.8709 0.4714 0.4725 3.6752 1.0060 0.9975 1.0001 1.8115 0.7500 0.7389 0.7609 0.7749 1.6571 0.8053 1.6674 0.8015 0.8037 0.7602 1.7008 0.7975 1.6471 0.8053 1.6437 0.7818 0.8066 1.6671 0.7636 0.7898 1.6867 0.7727 0.7638 3.6752 1.0060 0.9975 1.0001 1.8115 0.7500 0.7389 0.7609 0.7749 1.6571 0.8053 1.6674 0.8015 0.8037 0.7602 1.7008 0.7975 1.6471 0.8053 1.6437 0.7818 0.8066 1.6671 0.7636 0.7898 1.6867 0.7727 0.7638 -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 0.9740 0.9173 0.9535 0.7659 0.5145 0.4745 0.2280 0.2568 0.7591 0.7685 0.6305 0.6297 0.1723 0.6414 0.7599 0.1589 0.1718 0.6388 0.1302 0.1338 0.1561 0.6733 0.7644 0.6714 0.7655 0.7196 0.7465 0.7590 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011285912 -934.227914623424 -2.08951 1.07399 -1.01553 19.04512 -17.47401 1.57111 -4.03525 3.24889 -0.78635 2.02929 5.15805 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.315,-1.6609,.4119;.9505,-2.8812,.572;.0138,-1.4532,-.9396;-.8491,-1.5991,1.1709;1.2476,-.5991,.9138;2.209,-.6403,.5502;.9273,.3966,.77;-3.6301,1.9039,-1.2766;-1.9341,.9714,2.0358;.5607,1.7538,.5326;.2969,1.7676,-.4225;3.6202,-.4808,.0357;3.6749,.5054,-.0023;-.2933,1.8792,1.0209;3.6295,-.7712,-.8832;-2.8723,1.4287,-.9213;-3.0746,.471,-1.0297;-1.8921,1.8443,1.6309;-2.3464,1.7306,.771;-.3509,1.6457,-2.0055;-.1397,.7315,-2.2226;-1.2912,1.6145,-1.7314;3.4938,2.2192,.066;3.942,2.4939,.8727;2.5525,2.281,.2833;-3.2611,-1.2412,-1.1885;-2.3729,-1.525,-1.4339;-3.3582,-1.5484,-.2801; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.4117693092 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.957e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.315,-1.6609,.4119;.9505,-2.8812,.572;.0138,-1.4532,-.9396;-.8491,-1.5991,1.1709;1.2476,-.5991,.9138;2.209,-.6403,.5502;.9273,.3966,.77;-3.6301,1.9039,-1.2766;-1.9341,.9714,2.0358;.5607,1.7538,.5326;.2969,1.7676,-.4225;3.6202,-.4808,.0357;3.6749,.5054,-.0023;-.2933,1.8792,1.0209;3.6295,-.7712,-.8832;-2.8723,1.4287,-.9213;-3.0746,.471,-1.0297;-1.8921,1.8443,1.6309;-2.3464,1.7306,.771;-.3509,1.6457,-2.0055;-.1397,.7315,-2.2226;-1.2912,1.6145,-1.7314;3.4938,2.2192,.066;3.942,2.4939,.8727;2.5525,2.281,.2833;-3.2611,-1.2412,-1.1885;-2.3729,-1.525,-1.4339;-3.3582,-1.5484,-.2801; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1994 GEPOL Volume 1281.0765 GEPOL Surface-area 958.4276 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30922454 924.41176931 -1858.72099385 -3136.45974891 1277.73875506 -0.07797111 -1862.82533223 928.51610770 2.00623911 56.000018412443 56.000018412443 112.000036824886 -59.250117500784 -5.080385832110 -64.330503332894 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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-10.0805 -10.0438 2.7058 3.5793 4.2309 4.5119 4.8333 4.9217 6.1154 6.3094 6.7708 7.3684 7.6187 7.8593 8.0511 8.4209 8.7114 8.8040 9.3520 9.4688 10.0333 10.7200 11.5959 12.9359 13.8376 15.0165 21.8174 22.2079 22.6258 23.0491 23.1783 23.5686 24.1345 24.4403 24.9638 25.1000 25.3285 25.4666 25.7115 26.2432 26.5484 26.9677 27.2363 27.5727 27.8769 28.0780 28.2389 28.3969 29.0322 29.5149 29.6522 30.2265 30.6778 30.7972 31.0073 31.3022 31.3519 31.6113 31.8614 32.2331 32.4823 32.8137 33.0216 33.2974 33.4950 33.7037 33.8183 34.0577 34.7200 35.2385 35.4365 36.0875 36.5259 36.8007 37.2850 37.4805 37.9287 38.1535 38.6954 39.0528 39.5180 41.1274 41.9936 45.1615 45.9439 46.1981 46.6281 47.4082 47.7199 47.7728 47.8870 47.9239 48.0757 48.1964 48.2499 48.2871 48.3614 48.4190 48.4965 48.5334 48.5680 48.6210 48.7123 48.9767 49.0299 49.0575 49.1351 49.2225 49.5401 50.9481 51.4673 51.5420 51.8348 52.4000 52.4793 52.8911 53.4356 53.7660 55.1156 55.4740 56.5796 60.5996 65.0408 66.1390 66.9455 67.0758 67.7414 68.2036 68.5897 69.3737 69.6405 69.9957 71.5066 72.4377 72.8135 74.0319 74.1090 74.2020 74.6729 75.8768 76.4590 80.4097 82.2883 88.0392 88.9613 88.9809 270.3045 686.4219 688.5795 690.9278 692.9369 693.7922 694.6453 696.6149 699.0879 890.4413 891.2260 899.2423 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699892 -0.392727 -0.405933 -0.398270 -0.819516 0.522387 0.527372 0.473432 0.461385 -0.938028 0.470727 -0.902887 0.473151 0.473955 0.474477 -0.893131 0.474206 -0.905075 0.465533 -0.907594 0.458363 0.464805 -0.886006 0.470239 0.466986 -0.871260 0.471249 0.472266 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3001 9.3927 9.4059 9.3983 8.8195 0.4776 0.4726 0.5266 0.5386 8.9380 0.5293 8.9029 0.5268 0.5260 0.5255 8.8931 0.5258 8.9051 0.5345 8.9076 0.5416 0.5352 8.8860 0.5298 0.5330 8.8713 0.5288 0.5277 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6999 -0.3927 -0.4059 -0.3983 -0.8195 0.5224 0.5274 0.4734 0.4614 -0.9380 0.4707 -0.9029 0.4732 0.4740 0.4745 -0.8931 0.4742 -0.9051 0.4655 -0.9076 0.4584 0.4648 -0.8860 0.4702 0.4670 -0.8713 0.4712 0.4723 3.6736 1.0053 0.9974 1.0000 1.8113 0.7498 0.7391 0.7610 0.7746 1.6573 0.8052 1.6671 0.8012 0.8036 0.7601 1.7006 0.7979 1.6476 0.8054 1.6440 0.7822 0.8067 1.6673 0.7635 0.7897 1.6858 0.7733 0.7637 3.6736 1.0053 0.9974 1.0000 1.8113 0.7498 0.7391 0.7610 0.7746 1.6573 0.8052 1.6671 0.8012 0.8036 0.7601 1.7006 0.7979 1.6476 0.8054 1.6440 0.7822 0.8067 1.6673 0.7635 0.7897 1.6858 0.7733 0.7637 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 0.9732 0.9152 0.9541 0.7668 0.5138 0.4740 0.2284 0.2575 0.7592 0.7685 0.6302 0.6298 0.1725 0.6404 0.7597 0.1595 0.1716 0.6398 0.1295 0.1335 0.1554 0.6742 0.7639 0.6719 0.7653 0.7191 0.7459 0.7595 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011288634 -934.227867830115 -2.18779 1.15154 -1.03625 19.07589 -17.48546 1.59043 -3.95841 3.20818 -0.75022 2.04111 5.18809 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3154,-1.66,.4072;.9518,-2.8801,.5666;.016,-1.4521,-.9445;-.8491,-1.5989,1.1642;1.2457,-.5979,.9123;2.2094,-.6403,.5538;.9268,.398,.7682;-3.6301,1.9039,-1.2763;-1.931,.9704,2.0357;.5599,1.7549,.5311;.2957,1.7693,-.4239;3.6214,-.4824,.0424;3.6766,.5037,.0035;-.294,1.8795,1.0199;3.628,-.7727,-.8766;-2.8727,1.4285,-.9204;-3.0767,.4709,-1.0275;-1.8925,1.8433,1.6311;-2.3472,1.7287,.7714;-.3524,1.6452,-2.0065;-.1396,.7311,-2.221;-1.2926,1.613,-1.7318;3.4943,2.2182,.0635;3.9419,2.4929,.8706;2.5528,2.2814,.2798;-3.2609,-1.2415,-1.1857;-2.3709,-1.5202,-1.4286;-3.3582,-1.5487,-.2781; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.5832279858 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.958e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3154,-1.66,.4072;.9518,-2.8801,.5666;.016,-1.4521,-.9445;-.8491,-1.5989,1.1642;1.2457,-.5979,.9123;2.2094,-.6403,.5538;.9268,.398,.7682;-3.6301,1.9039,-1.2763;-1.931,.9704,2.0357;.5599,1.7549,.5311;.2957,1.7693,-.4239;3.6214,-.4824,.0424;3.6766,.5037,.0035;-.294,1.8795,1.0199;3.628,-.7727,-.8766;-2.8727,1.4285,-.9204;-3.0767,.4709,-1.0275;-1.8925,1.8433,1.6311;-2.3472,1.7287,.7714;-.3524,1.6452,-2.0065;-.1396,.7311,-2.221;-1.2926,1.613,-1.7318;3.4943,2.2182,.0635;3.9419,2.4929,.8706;2.5528,2.2814,.2798;-3.2609,-1.2415,-1.1857;-2.3709,-1.5202,-1.4286;-3.3582,-1.5487,-.2781; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1993 GEPOL Volume 1280.7433 GEPOL Surface-area 957.9773 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30927328 924.58322799 -1858.89250127 -3136.78568197 1277.89318070 -0.07798174 -1862.82898669 928.51971341 2.00623526 56.000014283694 56.000014283694 112.000028567388 -59.250513461011 -5.080459269892 -64.330972730903 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -681.6608 -681.5828 -681.5565 -531.0622 -530.6127 -530.5334 -530.4619 -530.4476 -530.4315 -530.2473 -530.2185 -192.1938 -35.6449 -34.3358 -34.3095 -31.4122 -30.7442 -30.5997 -30.5105 -30.2545 -30.1692 -30.0845 -29.7444 -17.6685 -17.1429 -16.3444 -16.2802 -16.2498 -16.1705 -16.0486 -15.9824 -15.9159 -15.8851 -15.2583 -14.9633 -13.5650 -13.2843 -13.0225 -12.8830 -12.8000 -12.6755 -12.5171 -12.4575 -12.2088 -12.0619 -11.9719 -11.7340 -11.4962 -11.3175 -10.4365 -10.4017 -10.3115 -10.2942 -10.2577 -10.0822 -10.0451 2.7065 3.5792 4.2332 4.5156 4.8330 4.9215 6.1166 6.3152 6.7740 7.3711 7.6194 7.8639 8.0534 8.4252 8.7154 8.8062 9.3521 9.4687 10.0360 10.7180 11.6021 12.9413 13.8505 15.0275 21.8221 22.2058 22.6242 23.0431 23.1798 23.5694 24.1377 24.4420 24.9654 25.1040 25.3312 25.4672 25.7116 26.2418 26.5484 26.9684 27.2339 27.5723 27.8763 28.0788 28.2417 28.3955 29.0331 29.5183 29.6512 30.2266 30.6806 30.7962 31.0009 31.3027 31.3476 31.6068 31.8650 32.2367 32.4807 32.8131 33.0234 33.2977 33.4943 33.7074 33.8230 34.0605 34.7219 35.2471 35.4388 36.0896 36.5342 36.8130 37.2869 37.4877 37.9315 38.1672 38.7204 39.0607 39.5411 41.1298 42.0010 45.1593 45.9567 46.1960 46.6358 47.4084 47.7213 47.7680 47.8891 47.9266 48.0738 48.1947 48.2485 48.2836 48.3646 48.4235 48.4989 48.5379 48.5679 48.6215 48.7190 48.9825 49.0326 49.0588 49.1404 49.2248 49.5378 50.9463 51.4612 51.5398 51.8300 52.3997 52.4887 52.8930 53.4344 53.7641 55.1147 55.4724 56.5848 60.6089 65.0620 66.1307 66.9571 67.0853 67.7498 68.2143 68.5699 69.3755 69.6453 70.0008 71.5034 72.4671 72.8111 74.0414 74.1119 74.2047 74.6566 75.8763 76.4650 80.4310 82.2990 88.0533 88.9600 89.0018 270.3173 686.4295 688.5877 690.9337 692.9380 693.7949 694.6492 696.6159 699.0927 890.4481 891.2333 899.2499 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699535 -0.392760 -0.405959 -0.397766 -0.819522 0.522344 0.527334 0.473428 0.461399 -0.937995 0.470699 -0.902710 0.473127 0.473922 0.474485 -0.893003 0.474201 -0.905216 0.465580 -0.907709 0.458334 0.464831 -0.885917 0.470232 0.466942 -0.871245 0.471216 0.472195 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.3928 9.4060 9.3978 8.8195 0.4777 0.4727 0.5266 0.5386 8.9380 0.5293 8.9027 0.5269 0.5261 0.5255 8.8930 0.5258 8.9052 0.5344 8.9077 0.5417 0.5352 8.8859 0.5298 0.5331 8.8712 0.5288 0.5278 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.3928 -0.4060 -0.3978 -0.8195 0.5223 0.5273 0.4734 0.4614 -0.9380 0.4707 -0.9027 0.4731 0.4739 0.4745 -0.8930 0.4742 -0.9052 0.4656 -0.9077 0.4583 0.4648 -0.8859 0.4702 0.4669 -0.8712 0.4712 0.4722 3.6740 1.0053 0.9974 1.0006 1.8112 0.7498 0.7391 0.7610 0.7746 1.6573 0.8053 1.6674 0.8013 0.8036 0.7601 1.7009 0.7978 1.6475 0.8054 1.6439 0.7823 0.8066 1.6674 0.7635 0.7897 1.6858 0.7734 0.7638 3.6740 1.0053 0.9974 1.0006 1.8112 0.7498 0.7391 0.7610 0.7746 1.6573 0.8053 1.6674 0.8013 0.8036 0.7601 1.7009 0.7978 1.6475 0.8054 1.6439 0.7823 0.8066 1.6674 0.7635 0.7897 1.6858 0.7734 0.7638 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 0.9731 0.9149 0.9547 0.7668 0.5137 0.4739 0.2286 0.2576 0.7592 0.7684 0.6302 0.6298 0.1725 0.6405 0.7597 0.1595 0.1716 0.6398 0.1296 0.1335 0.1554 0.6741 0.7638 0.6718 0.7654 0.7193 0.7458 0.7595 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 22 13 17 15 16 15 18 15 21 16 25 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011294450 -934.227875742025 -2.19292 1.15932 -1.03360 19.07156 -17.47773 1.59383 -3.90679 3.17193 -0.73486 2.03682 5.17719 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3154,-1.66,.4072;.9518,-2.8801,.5666;.016,-1.4521,-.9445;-.8491,-1.5989,1.1642;1.2457,-.5979,.9123;2.2094,-.6403,.5538;.9268,.398,.7682;-3.6301,1.9039,-1.2763;-1.931,.9704,2.0357;.5599,1.7549,.5311;.2957,1.7693,-.4239;3.6214,-.4824,.0424;3.6766,.5037,.0035;-.294,1.8795,1.0199;3.628,-.7727,-.8766;-2.8727,1.4285,-.9204;-3.0767,.4709,-1.0275;-1.8925,1.8433,1.6311;-2.3472,1.7287,.7714;-.3524,1.6452,-2.0065;-.1396,.7311,-2.221;-1.2926,1.613,-1.7318;3.4943,2.2182,.0635;3.9419,2.4929,.8706;2.5528,2.2814,.2798;-3.2609,-1.2415,-1.1857;-2.3709,-1.5202,-1.4286;-3.3582,-1.5487,-.2781; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 924.5832279858 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.958e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3154,-1.66,.4072;.9518,-2.8801,.5666;.016,-1.4521,-.9445;-.8491,-1.5989,1.1642;1.2457,-.5979,.9123;2.2094,-.6403,.5538;.9268,.398,.7682;-3.6301,1.9039,-1.2763;-1.931,.9704,2.0357;.5599,1.7549,.5311;.2957,1.7693,-.4239;3.6214,-.4824,.0424;3.6766,.5037,.0035;-.294,1.8795,1.0199;3.628,-.7727,-.8766;-2.8727,1.4285,-.9204;-3.0767,.4709,-1.0275;-1.8925,1.8433,1.6311;-2.3472,1.7287,.7714;-.3524,1.6452,-2.0065;-.1396,.7311,-2.221;-1.2926,1.613,-1.7318;3.4943,2.2182,.0635;3.9419,2.4929,.8706;2.5528,2.2814,.2798;-3.2609,-1.2415,-1.1857;-2.3709,-1.5202,-1.4286;-3.3582,-1.5487,-.2781; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 1993 GEPOL Volume 1280.7433 GEPOL Surface-area 957.9773 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.30925294 924.58322799 -1858.89248093 -3136.78577818 1277.89329725 -0.07797444 -1862.82845238 928.51919944 2.00623579 56.000014256371 56.000014256371 112.000028512741 -59.250579740403 -5.080463099554 -64.331042839957 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 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68.2157 68.5690 69.3749 69.6455 70.0008 71.5036 72.4708 72.8089 74.0427 74.1128 74.2043 74.6563 75.8761 76.4641 80.4300 82.2983 88.0545 88.9599 89.0032 270.3181 686.4329 688.5843 690.9388 692.9438 693.7913 694.6476 696.6149 699.0882 890.4544 891.2315 899.2530 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699470 -0.392787 -0.405937 -0.397643 -0.819578 0.522331 0.527346 0.473451 0.461391 -0.938017 0.470701 -0.902678 0.473101 0.473907 0.474505 -0.893046 0.474207 -0.905186 0.465573 -0.907688 0.458325 0.464810 -0.885927 0.470256 0.466957 -0.871166 0.471160 0.472162 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.3928 9.4059 9.3976 8.8196 0.4777 0.4727 0.5265 0.5386 8.9380 0.5293 8.9027 0.5269 0.5261 0.5255 8.8930 0.5258 8.9052 0.5344 8.9077 0.5417 0.5352 8.8859 0.5297 0.5330 8.8712 0.5288 0.5278 5.0000 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