Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7031,.5065,.4131;2.1182,1.0992,-.1365;3.5677,.916,.4315;-3.2935,1.6257,-.5904;-2.4974,-.5699,-.4224;2.2259,-1.0587,-.3684;.977,1.923,-.9739;.5942,1.2294,-1.5411;-.7615,2.0379,1.174;-.8251,2.7169,1.8462;.3077,2.1014,-.2913;-.2792,1.2716,1.6029;-2.0052,-1.3317,-.7853;-1.382,-.9565,-1.4312;-3.0451,1.0201,.1092;-2.2493,1.3975,.5346;1.7118,-1.7526,-.8159;1.0874,-2.0829,-.1464;.0876,-.3239,-2.3004;.2299,-.5177,-3.227;.7263,-.9026,-1.7939;-.3129,-2.205,.9995;-1.0067,-1.8968,.3474;-.6701,-2.9862,1.4211;.6217,.0755,2.1904;1.4673,.1802,1.7232;.2524,-.7682,1.87; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 625.3200164055 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 2.978e-02 Time for diagonalization 0.009 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 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7031,.5065,.4131;2.1182,1.0992,-.1365;3.5677,.916,.4315;-3.2935,1.6257,-.5904;-2.4974,-.5699,-.4224;2.2259,-1.0587,-.3684;.977,1.923,-.9739;.5942,1.2294,-1.5411;-.7615,2.0379,1.174;-.8251,2.7169,1.8462;.3077,2.1014,-.2913;-.2792,1.2716,1.6029;-2.0052,-1.3317,-.7853;-1.382,-.9565,-1.4312;-3.0451,1.0201,.1092;-2.2493,1.3975,.5346;1.7118,-1.7526,-.8159;1.0874,-2.0829,-.1464;.0876,-.3239,-2.3004;.2299,-.5177,-3.227;.7263,-.9026,-1.7939;-.3129,-2.205,.9995;-1.0067,-1.8968,.3474;-.6701,-2.9862,1.4211;.6217,.0755,2.1904;1.4673,.1802,1.7232;.2524,-.7682,1.87; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1909 GEPOL Volume 1026.7580 GEPOL Surface-area 794.3130 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59844080 625.32001641 -1311.91845721 -2193.14023592 881.22177871 -0.05700751 -1368.98763493 682.38919412 2.00616840 45.000005937185 45.000005937185 90.000011874370 -45.120259341600 -4.032653725033 -49.152913066632 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1905 -530.1656 -530.1346 -530.1156 -529.9423 -529.9274 -529.9054 -529.8803 -529.8148 -30.6240 -30.3380 -30.2609 -30.1235 -29.9401 -29.8371 -29.6994 -29.4990 -29.3469 -16.4129 -16.3040 -16.2013 -16.0842 -15.9967 -15.8154 -15.7640 -15.6671 -15.6008 -13.7761 -13.1647 -12.7818 -12.5417 -12.2995 -11.8342 -11.8080 -11.6969 -11.0434 -10.1529 -10.1294 -10.0736 -10.0248 -9.9069 -9.8668 -9.8553 -9.8219 -9.8041 2.9825 4.2096 4.4411 4.5630 5.1054 6.5515 6.6772 6.7811 6.8409 8.5046 8.8459 9.1629 9.2525 9.5516 9.6831 10.0047 10.2447 10.2956 22.2677 22.8143 23.0803 23.1566 23.3984 23.8475 24.1188 24.1564 24.5801 24.8603 25.0406 25.2587 25.6480 25.8253 26.4556 26.6398 27.0683 27.4240 27.5953 28.1642 28.5061 28.9791 29.2431 30.2963 30.4180 31.0484 31.2874 31.5846 31.6302 32.1179 32.4442 32.9578 33.0045 33.4452 33.8208 34.1349 34.5090 34.8524 35.4259 35.8066 37.3602 38.4741 38.6923 39.0569 39.4946 46.1502 47.3839 48.0646 48.1631 48.2551 48.3384 48.4091 48.5110 48.5371 48.5764 48.6071 48.6508 48.6854 48.7471 48.7740 48.8474 48.9149 49.0007 49.0528 49.1597 49.2218 49.3306 49.3870 50.0517 50.6303 51.4041 52.4421 53.0219 53.1874 53.9482 54.0782 54.4076 54.4946 54.6479 54.8811 55.1544 68.5223 69.2952 69.6758 70.1194 70.2552 70.4862 70.7386 70.8222 71.2816 74.3888 74.9730 75.1501 75.3593 75.7773 75.9124 76.0250 76.6257 76.7415 686.5517 689.0685 692.1617 693.2661 694.8689 695.1733 696.0787 696.7869 697.1610 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911100 0.466871 0.466255 0.457727 0.459803 0.457867 -0.942441 0.456814 -0.907704 0.466980 0.457045 0.473895 -0.948353 0.453379 -0.920839 0.463678 -0.939127 0.458326 -0.906353 0.465888 0.469146 -0.910746 0.471707 0.466480 -0.943770 0.456897 0.461674 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9111 0.5331 0.5337 0.5423 0.5402 0.5421 8.9424 0.5432 8.9077 0.5330 0.5430 0.5261 8.9484 0.5466 8.9208 0.5363 8.9391 0.5417 8.9064 0.5341 0.5309 8.9107 0.5283 0.5335 8.9438 0.5431 0.5383 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9111 0.4669 0.4663 0.4577 0.4598 0.4579 -0.9424 0.4568 -0.9077 0.4670 0.4570 0.4739 -0.9484 0.4534 -0.9208 0.4637 -0.9391 0.4583 -0.9064 0.4659 0.4691 -0.9107 0.4717 0.4665 -0.9438 0.4569 0.4617 1.6669 0.8073 0.7686 0.7755 0.8162 0.8142 1.6048 0.8153 1.6791 0.7670 0.8146 0.8002 1.5988 0.8180 1.6152 0.8102 1.6107 0.8131 1.6763 0.7683 0.8045 1.6727 0.8025 0.7679 1.6059 0.8141 0.8124 1.6669 0.8073 0.7686 0.7755 0.8162 0.8142 1.6048 0.8153 1.6791 0.7670 0.8146 0.8002 1.5988 0.8180 1.6152 0.8102 1.6107 0.8131 1.6763 0.7683 0.8045 1.6727 0.8025 0.7679 1.6059 0.8141 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6131 0.7644 0.1287 0.1231 0.1889 0.7754 0.6701 0.1463 0.6842 0.6814 0.6854 0.1337 0.7642 0.1283 0.6012 0.1437 0.1945 0.6848 0.1952 0.1308 0.6634 0.6840 0.1925 0.1280 0.7657 0.6069 0.6036 0.7643 0.1376 0.6885 0.6734 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011083750 -686.522172106383 0.35005 0.03406 0.38411 0.74841 0.06457 0.81298 -0.16074 0.04509 -0.11566 0.90656 2.30429 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7005,.5058,.4055;2.1234,1.1136,-.1342;3.572,.9106,.4373;-3.2974,1.5955,-.5983;-2.4721,-.5273,-.4442;2.2259,-1.0583,-.3944;.9812,1.9525,-.9954;.607,1.2301,-1.5384;-.7686,2.0168,1.1764;-.8295,2.7279,1.8229;.3289,2.1029,-.284;-.2669,1.2786,1.6301;-2.0335,-1.3338,-.7932;-1.3803,-1.0001,-1.4391;-3.0764,1.0269,.1467;-2.2663,1.4156,.5395;1.736,-1.7861,-.8249;1.0919,-2.0832,-.153;.087,-.3351,-2.2908;.2221,-.5087,-3.2273;.7496,-.9044,-1.8067;-.3218,-2.2006,.9946;-1.0302,-1.893,.3596;-.6638,-2.9916,1.4212;.6269,.0628,2.2294;1.454,.1982,1.7289;.2504,-.7673,1.8711; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 622.1100570382 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 3.038e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.7005,.5058,.4055;2.1234,1.1136,-.1342;3.572,.9106,.4373;-3.2974,1.5955,-.5983;-2.4721,-.5273,-.4442;2.2259,-1.0583,-.3944;.9812,1.9525,-.9954;.607,1.2301,-1.5384;-.7686,2.0168,1.1764;-.8295,2.7279,1.8229;.3289,2.1029,-.284;-.2669,1.2786,1.6301;-2.0335,-1.3338,-.7932;-1.3803,-1.0001,-1.4391;-3.0764,1.0269,.1467;-2.2663,1.4156,.5395;1.736,-1.7861,-.8249;1.0919,-2.0832,-.153;.087,-.3351,-2.2908;.2221,-.5087,-3.2273;.7496,-.9044,-1.8067;-.3218,-2.2006,.9946;-1.0302,-1.893,.3596;-.6638,-2.9916,1.4212;.6269,.0628,2.2294;1.454,.1982,1.7289;.2504,-.7673,1.8711; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1912 GEPOL Volume 1031.0122 GEPOL Surface-area 798.2817 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59994117 622.11005704 -1308.70999821 -2186.60862718 877.89862897 -0.06026443 -1368.85824548 682.25830431 2.00636363 44.999988905211 44.999988905211 89.999977810421 -45.101332670437 -4.029943267332 -49.131275937769 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2384 -530.2141 -530.1693 -530.1653 -529.9832 -529.9487 -529.9321 -529.9049 -529.8252 -30.5827 -30.3145 -30.2298 -30.1047 -29.9222 -29.8028 -29.6709 -29.4754 -29.3311 -16.3310 -16.2186 -16.1487 -16.0295 -15.9173 -15.7511 -15.7089 -15.6268 -15.5544 -13.7250 -13.1284 -12.7935 -12.5493 -12.3024 -11.8803 -11.8454 -11.7235 -11.1081 -10.1472 -10.1404 -10.0839 -10.0403 -9.9056 -9.8704 -9.8640 -9.8315 -9.7916 2.9115 4.1546 4.3695 4.5030 5.0528 6.4955 6.6075 6.7260 6.7650 8.4394 8.7597 9.0133 9.1538 9.4611 9.5850 9.8930 10.1718 10.1969 22.2984 22.8573 23.0574 23.1640 23.4932 23.8673 24.1811 24.2290 24.6358 24.8325 25.0839 25.2413 25.6919 25.7802 26.5765 26.7095 27.1338 27.4163 27.6085 28.0794 28.4821 28.8542 29.1554 30.2080 30.3182 30.9569 31.2410 31.4560 31.5425 32.0008 32.4544 32.8546 32.9178 33.3195 33.6687 33.8714 34.4348 34.6958 35.2598 35.7107 37.4621 38.6878 38.9920 39.1329 39.8014 46.1552 47.3694 48.0837 48.1777 48.2626 48.3515 48.3940 48.5094 48.5596 48.5763 48.6137 48.6396 48.6968 48.7183 48.7655 48.8346 48.8971 48.9935 49.0666 49.1443 49.1891 49.3262 49.3668 49.9630 50.5236 51.3136 52.3939 52.8915 53.1564 53.8911 54.1590 54.4100 54.5028 54.6599 54.9902 55.3086 68.3635 69.1179 69.4888 69.8672 70.0949 70.3310 70.4965 70.7899 70.9962 74.1849 74.7765 74.8599 75.1810 75.2856 75.5018 75.6377 76.2549 76.4446 686.4727 688.9978 692.1136 693.2467 694.7397 695.2370 696.0175 696.6662 697.0212 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.908638 0.465645 0.467266 0.457275 0.455672 0.456758 -0.941567 0.455398 -0.905255 0.467618 0.455603 0.472796 -0.948863 0.452951 -0.918062 0.464139 -0.938760 0.456696 -0.903577 0.466566 0.467736 -0.908782 0.470674 0.467265 -0.942811 0.455501 0.460758 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9086 0.5344 0.5327 0.5427 0.5443 0.5432 8.9416 0.5446 8.9053 0.5324 0.5444 0.5272 8.9489 0.5470 8.9181 0.5359 8.9388 0.5433 8.9036 0.5334 0.5323 8.9088 0.5293 0.5327 8.9428 0.5445 0.5392 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9086 0.4656 0.4673 0.4573 0.4557 0.4568 -0.9416 0.4554 -0.9053 0.4676 0.4556 0.4728 -0.9489 0.4530 -0.9181 0.4641 -0.9388 0.4567 -0.9036 0.4666 0.4677 -0.9088 0.4707 0.4673 -0.9428 0.4555 0.4608 1.6697 0.8086 0.7678 0.7755 0.8202 0.8147 1.6055 0.8161 1.6821 0.7663 0.8155 0.8015 1.5972 0.8179 1.6208 0.8091 1.6109 0.8142 1.6800 0.7677 0.8060 1.6744 0.8038 0.7673 1.6071 0.8147 0.8126 1.6697 0.8086 0.7678 0.7755 0.8202 0.8147 1.6055 0.8161 1.6821 0.7663 0.8155 0.8015 1.5972 0.8179 1.6208 0.8091 1.6109 0.8142 1.6800 0.7677 0.8060 1.6744 0.8038 0.7673 1.6071 0.8147 0.8126 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6169 0.7637 0.1285 0.1224 0.1868 0.7762 0.6688 0.1523 0.6851 0.6834 0.6868 0.1327 0.7638 0.1279 0.6040 0.1441 0.1935 0.6857 0.1938 0.1310 0.6628 0.6863 0.1902 0.1269 0.7653 0.6112 0.6068 0.7637 0.1372 0.6901 0.6742 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011002068 -686.524289052578 0.46254 0.03802 0.50056 0.84992 0.07010 0.92002 -0.25448 0.05063 -0.20385 1.06702 2.71216 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6903,.5056,.4031;2.138,1.1157,-.154;3.5692,.8991,.4509;-3.2925,1.5551,-.6047;-2.4568,-.4879,-.4498;2.2361,-1.0671,-.4072;.9854,1.9881,-1.0157;.6248,1.2453,-1.544;-.7767,1.9967,1.1682;-.8237,2.733,1.792;.3405,2.1078,-.2883;-.2804,1.2697,1.6402;-2.0631,-1.3177,-.8098;-1.3865,-.998,-1.4422;-3.1102,1.0254,.1865;-2.2891,1.421,.556;1.7698,-1.8179,-.8308;1.1063,-2.089,-.1628;.0957,-.3393,-2.2802;.2191,-.4959,-3.224;.7399,-.9411,-1.8176;-.3311,-2.1792,.9877;-1.048,-1.9013,.3517;-.6434,-2.9842,1.4182;.6335,.0576,2.2735;1.4479,.21,1.7537;.2549,-.7631,1.8887; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 619.3215539665 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 3.123e-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 0.022 sec Total time needed 0.032 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6903,.5056,.4031;2.138,1.1157,-.154;3.5692,.8991,.4509;-3.2925,1.5551,-.6047;-2.4568,-.4879,-.4498;2.2361,-1.0671,-.4072;.9854,1.9881,-1.0157;.6248,1.2453,-1.544;-.7767,1.9967,1.1682;-.8237,2.733,1.792;.3405,2.1078,-.2883;-.2804,1.2697,1.6402;-2.0631,-1.3177,-.8098;-1.3865,-.998,-1.4422;-3.1102,1.0254,.1865;-2.2891,1.421,.556;1.7698,-1.8179,-.8308;1.1063,-2.089,-.1628;.0957,-.3393,-2.2802;.2191,-.4959,-3.224;.7399,-.9411,-1.8176;-.3311,-2.1792,.9877;-1.048,-1.9013,.3517;-.6434,-2.9842,1.4182;.6335,.0576,2.2735;1.4479,.21,1.7537;.2549,-.7631,1.8887; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1920 GEPOL Volume 1034.7555 GEPOL Surface-area 802.8288 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59998697 619.32155397 -1305.92154093 -2180.95124152 875.02970059 -0.06289956 -1368.77441719 682.17443023 2.00648743 44.999942636987 44.999942636987 89.999885273973 -45.088357854969 -4.027581727300 -49.115939582269 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2849 -530.2552 -530.2047 -530.2041 -530.0282 -529.9552 -529.9391 -529.9069 -529.8201 -30.5558 -30.3084 -30.2124 -30.1054 -29.9155 -29.7729 -29.6594 -29.4589 -29.3293 -16.2459 -16.1648 -16.1155 -15.9912 -15.8209 -15.7049 -15.6541 -15.5886 -15.5071 -13.6830 -13.0959 -12.8320 -12.5550 -12.3215 -11.9430 -11.8519 -11.7532 -11.1609 -10.1599 -10.1508 -10.1030 -10.0635 -9.9024 -9.8790 -9.8594 -9.8229 -9.7740 2.8548 4.1069 4.3192 4.4593 5.0061 6.4521 6.5502 6.6767 6.7049 8.3597 8.6545 8.8952 9.0239 9.3681 9.4913 9.7727 10.0830 10.0932 22.2779 22.8453 23.0446 23.1339 23.4989 23.9416 24.1747 24.2391 24.6764 24.7911 25.1452 25.2804 25.7152 25.8636 26.5554 26.8896 27.2190 27.4475 27.6302 28.0488 28.4215 28.8282 29.0654 30.1510 30.2463 30.8893 31.2015 31.3721 31.4431 31.8970 32.3851 32.6705 32.8943 33.1975 33.5431 33.6589 34.3397 34.5845 35.0844 35.6322 37.4592 38.6160 39.1711 39.3617 39.9639 46.1404 47.3445 48.0930 48.1882 48.2792 48.3045 48.3995 48.4871 48.5312 48.5833 48.6213 48.6410 48.6600 48.7251 48.7605 48.8458 48.8966 48.9825 49.0974 49.1530 49.2220 49.3293 49.3946 49.9002 50.4185 51.1939 52.2313 52.7855 53.1676 53.8840 54.2347 54.3670 54.5342 54.6727 55.0262 55.3589 68.1541 68.8748 69.2404 69.6369 69.8876 70.1060 70.2933 70.7404 70.7960 74.0235 74.5511 74.6513 74.7767 74.9148 75.0609 75.2089 75.9114 76.1034 686.4006 688.9207 692.0160 693.1149 694.5194 695.1937 695.9039 696.5266 696.8366 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.905562 0.464119 0.467816 0.456768 0.452311 0.455146 -0.940859 0.454102 -0.902431 0.468498 0.453932 0.471523 -0.949095 0.452009 -0.915734 0.464637 -0.937699 0.454790 -0.900547 0.467254 0.466201 -0.906313 0.469307 0.467683 -0.941556 0.454012 0.459688 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9056 0.5359 0.5322 0.5432 0.5477 0.5449 8.9409 0.5459 8.9024 0.5315 0.5461 0.5285 8.9491 0.5480 8.9157 0.5354 8.9377 0.5452 8.9005 0.5327 0.5338 8.9063 0.5307 0.5323 8.9416 0.5460 0.5403 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9056 0.4641 0.4678 0.4568 0.4523 0.4551 -0.9409 0.4541 -0.9024 0.4685 0.4539 0.4715 -0.9491 0.4520 -0.9157 0.4646 -0.9377 0.4548 -0.9005 0.4673 0.4662 -0.9063 0.4693 0.4677 -0.9416 0.4540 0.4597 1.6727 0.8104 0.7672 0.7757 0.8232 0.8157 1.6056 0.8166 1.6856 0.7654 0.8166 0.8035 1.5953 0.8180 1.6257 0.8078 1.6113 0.8149 1.6833 0.7670 0.8079 1.6765 0.8055 0.7668 1.6086 0.8155 0.8129 1.6727 0.8104 0.7672 0.7757 0.8232 0.8157 1.6056 0.8166 1.6856 0.7654 0.8166 0.8035 1.5953 0.8180 1.6257 0.8078 1.6113 0.8149 1.6833 0.7670 0.8079 1.6765 0.8055 0.7668 1.6086 0.8155 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6230 0.7635 0.1276 0.1205 0.1831 0.7768 0.6678 0.1567 0.6876 0.6865 0.6891 0.1304 0.7632 0.1272 0.6085 0.1441 0.1912 0.6878 0.1904 0.1299 0.6623 0.6900 0.1857 0.1246 0.7648 0.6182 0.6123 0.7634 0.1362 0.6934 0.6761 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010923039 -686.524953363421 0.55681 0.04228 0.59908 0.82454 0.08166 0.90620 -0.33987 0.06187 -0.27799 1.12133 2.85019 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6867,.4964,.4;2.141,1.1216,-.1428;3.567,.8848,.4573;-3.3019,1.5451,-.5845;-2.4713,-.4875,-.4588;2.2474,-1.0867,-.4075;.9878,1.9986,-1.0274;.6312,1.254,-1.5536;-.7803,1.9894,1.156;-.8223,2.7345,1.7683;.3417,2.1139,-.3026;-.2882,1.2683,1.6372;-2.0718,-1.3096,-.8196;-1.3969,-.9814,-1.4459;-3.1167,1.0121,.1951;-2.3006,1.4119,.5701;1.7826,-1.8349,-.8329;1.1156,-2.1006,-.1681;.096,-.3438,-2.2783;.2142,-.4924,-3.2236;.7604,-.9293,-1.8286;-.3305,-2.1659,.9854;-1.0524,-1.8824,.361;-.6368,-2.9743,1.4118;.6374,.0586,2.2919;1.4501,.2093,1.7725;.2605,-.7615,1.9069; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.5916757133 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 3.170e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6867,.4964,.4;2.141,1.1216,-.1428;3.567,.8848,.4573;-3.3019,1.5451,-.5845;-2.4713,-.4875,-.4588;2.2474,-1.0867,-.4075;.9878,1.9986,-1.0274;.6312,1.254,-1.5536;-.7803,1.9894,1.156;-.8223,2.7345,1.7683;.3417,2.1139,-.3026;-.2882,1.2683,1.6372;-2.0718,-1.3096,-.8196;-1.3969,-.9814,-1.4459;-3.1167,1.0121,.1951;-2.3006,1.4119,.5701;1.7826,-1.8349,-.8329;1.1156,-2.1006,-.1681;.096,-.3438,-2.2783;.2142,-.4924,-3.2236;.7604,-.9293,-1.8286;-.3305,-2.1659,.9854;-1.0524,-1.8824,.361;-.6368,-2.9743,1.4118;.6374,.0586,2.2919;1.4501,.2093,1.7725;.2605,-.7615,1.9069; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1923 GEPOL Volume 1035.0377 GEPOL Surface-area 803.5178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59996591 618.59167571 -1305.19164162 -2179.48783544 874.29619382 -0.06292044 -1368.81114899 682.21118309 2.00643317 44.999932825593 44.999932825593 89.999865651185 -45.093367487820 -4.027296418077 -49.120663905897 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2980 -530.2638 -530.2109 -530.2049 -529.9921 -529.9354 -529.9283 -529.8958 -529.7733 -30.5613 -30.3232 -30.2223 -30.1278 -29.9418 -29.7824 -29.6780 -29.4798 -29.3506 -16.2238 -16.1591 -16.1194 -15.9915 -15.8455 -15.7155 -15.6565 -15.6002 -15.5340 -13.6628 -13.1034 -12.8446 -12.5610 -12.3265 -11.9516 -11.8605 -11.7575 -11.1692 -10.1719 -10.1572 -10.1069 -10.0752 -9.9006 -9.8753 -9.8575 -9.8259 -9.7693 2.8577 4.1244 4.3248 4.4578 5.0441 6.4541 6.5359 6.6634 6.7431 8.3587 8.6450 8.8614 9.0081 9.3403 9.4600 9.7554 10.0424 10.1088 22.2531 22.8401 23.0156 23.1330 23.5210 23.9890 24.1815 24.2279 24.6261 24.8271 25.1850 25.3231 25.7951 25.9480 26.5818 26.8968 27.2596 27.4970 27.6215 28.0388 28.3924 28.8723 29.0375 30.1518 30.2453 30.8875 31.1794 31.3665 31.4611 31.8709 32.3766 32.5925 32.8914 33.1639 33.5034 33.5999 34.3470 34.5115 35.0292 35.6297 37.4368 38.5729 39.1898 39.3965 39.9576 46.1269 47.3671 48.0977 48.1743 48.2592 48.2982 48.3951 48.4692 48.5028 48.5774 48.6102 48.6362 48.6489 48.6990 48.7496 48.8333 48.8830 48.9663 49.0841 49.1439 49.2140 49.3415 49.3932 49.8902 50.3852 51.1551 52.2170 52.7889 53.2223 53.9087 54.2445 54.4009 54.5361 54.7052 54.9975 55.3477 68.1441 68.9137 69.2124 69.5592 69.8674 70.0326 70.2478 70.6534 70.9707 74.0098 74.4812 74.5672 74.7279 74.7397 75.0584 75.4041 75.8237 75.9813 686.4017 688.9231 691.9439 693.0516 694.4325 695.1534 695.8247 696.4676 696.7730 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904139 0.463235 0.467660 0.456694 0.452477 0.454879 -0.940286 0.453400 -0.901021 0.468771 0.453653 0.470866 -0.950251 0.451528 -0.915407 0.464586 -0.937380 0.453886 -0.898894 0.467431 0.465283 -0.905053 0.468471 0.467653 -0.940704 0.453335 0.459325 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9041 0.5368 0.5323 0.5433 0.5475 0.5451 8.9403 0.5466 8.9010 0.5312 0.5463 0.5291 8.9503 0.5485 8.9154 0.5354 8.9374 0.5461 8.8989 0.5326 0.5347 8.9051 0.5315 0.5323 8.9407 0.5467 0.5407 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9041 0.4632 0.4677 0.4567 0.4525 0.4549 -0.9403 0.4534 -0.9010 0.4688 0.4537 0.4709 -0.9503 0.4515 -0.9154 0.4646 -0.9374 0.4539 -0.8989 0.4674 0.4653 -0.9051 0.4685 0.4677 -0.9407 0.4533 0.4593 1.6738 0.8115 0.7672 0.7755 0.8234 0.8157 1.6055 0.8171 1.6875 0.7650 0.8166 0.8045 1.5935 0.8186 1.6264 0.8080 1.6108 0.8157 1.6850 0.7667 0.8091 1.6776 0.8069 0.7667 1.6092 0.8158 0.8130 1.6738 0.8115 0.7672 0.7755 0.8234 0.8157 1.6055 0.8171 1.6875 0.7650 0.8166 0.8045 1.5935 0.8186 1.6264 0.8080 1.6108 0.8157 1.6850 0.7667 0.8091 1.6776 0.8069 0.7667 1.6092 0.8158 0.8130 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6273 0.7639 0.1263 0.1188 0.1801 0.7768 0.6678 0.1572 0.6893 0.6889 0.6906 0.1288 0.7631 0.1260 0.6120 0.1442 0.1889 0.6891 0.1884 0.1294 0.6626 0.6923 0.1826 0.1234 0.7648 0.6228 0.6156 0.7636 0.1354 0.6958 0.6775 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010884223 -686.525364361110 0.56291 0.04239 0.60530 0.87042 0.09052 0.96094 -0.30907 0.06367 -0.24540 1.16190 2.95332 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6864,.4863,.4064;2.1489,1.1096,-.1412;3.5659,.8717,.4663;-3.3043,1.5288,-.5736;-2.4867,-.4869,-.4559;2.2613,-1.1047,-.4103;.9931,2.008,-1.0351;.6398,1.2697,-1.5666;-.7854,1.9846,1.1412;-.8259,2.7364,1.7414;.3422,2.1203,-.3175;-.2924,1.274,1.632;-2.0816,-1.2984,-.8285;-1.4081,-.9613,-1.4493;-3.1328,1.0021,.2124;-2.3144,1.394,.5893;1.7955,-1.849,-.836;1.1289,-2.1128,-.1741;.0994,-.3385,-2.2815;.2134,-.4883,-3.2251;.758,-.9275,-1.8356;-.3278,-2.1503,.9836;-1.0462,-1.8713,.3579;-.6301,-2.9604,1.4047;.6388,.0617,2.3108;1.4522,.207,1.7961;.2618,-.7567,1.9275; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.6243054380 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 3.205e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6864,.4863,.4064;2.1489,1.1096,-.1412;3.5659,.8717,.4663;-3.3043,1.5288,-.5736;-2.4867,-.4869,-.4559;2.2613,-1.1047,-.4103;.9931,2.008,-1.0351;.6398,1.2697,-1.5666;-.7854,1.9846,1.1412;-.8259,2.7364,1.7414;.3422,2.1203,-.3175;-.2924,1.274,1.632;-2.0816,-1.2984,-.8285;-1.4081,-.9613,-1.4493;-3.1328,1.0021,.2124;-2.3144,1.394,.5893;1.7955,-1.849,-.836;1.1289,-2.1128,-.1741;.0994,-.3385,-2.2815;.2134,-.4883,-3.2251;.758,-.9275,-1.8356;-.3278,-2.1503,.9836;-1.0462,-1.8713,.3579;-.6301,-2.9604,1.4047;.6388,.0617,2.3108;1.4522,.207,1.7961;.2618,-.7567,1.9275; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1929 GEPOL Volume 1036.2289 GEPOL Surface-area 805.4125 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59963526 617.62430544 -1304.22394069 -2177.51892939 873.29498870 -0.06302931 -1368.85948283 682.25984757 2.00636090 44.999941321411 44.999941321411 89.999882642823 -45.099708198251 -4.026869674048 -49.126577872299 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3065 -530.2636 -530.2087 -530.2026 -530.0052 -529.9122 -529.9102 -529.8695 -529.7551 -30.5737 -30.3457 -30.2376 -30.1580 -29.9656 -29.7962 -29.7051 -29.5017 -29.3788 -16.2224 -16.1727 -16.1309 -16.0027 -15.8566 -15.7344 -15.6747 -15.6185 -15.5630 -13.6400 -13.0988 -12.8564 -12.5617 -12.3326 -11.9643 -11.8654 -11.7673 -11.1812 -10.1858 -10.1647 -10.1190 -10.0884 -9.9004 -9.8784 -9.8570 -9.8269 -9.7691 2.8600 4.1317 4.3336 4.4672 5.0590 6.4649 6.5358 6.6424 6.7523 8.3428 8.6277 8.8519 8.9859 9.3135 9.4246 9.7287 10.0105 10.1112 22.2440 22.8367 23.0325 23.1436 23.5421 24.0269 24.1765 24.2135 24.6121 24.8648 25.2324 25.3885 25.8566 26.0206 26.5900 26.9099 27.3027 27.5416 27.6357 28.0608 28.3650 28.8897 29.0030 30.1500 30.2638 30.8635 31.1496 31.3657 31.4160 31.8333 32.3231 32.4937 32.9196 33.1564 33.4797 33.5925 34.2860 34.4129 35.0285 35.6169 37.4156 38.5296 39.1814 39.4406 39.9600 46.1194 47.3640 48.0976 48.1636 48.2312 48.2910 48.3871 48.4442 48.4857 48.5593 48.5994 48.6358 48.6483 48.6810 48.7291 48.8212 48.8662 48.9505 49.0790 49.1237 49.2137 49.3468 49.3987 49.8893 50.3621 51.1273 52.1618 52.8094 53.2945 53.9228 54.2175 54.4530 54.5598 54.7494 54.9617 55.3268 68.0866 68.8473 69.1580 69.5287 69.8286 70.0084 70.2366 70.6169 70.9855 74.0740 74.4061 74.4960 74.6717 74.7495 75.0099 75.4719 75.7986 75.8687 686.4042 688.8916 691.8819 692.9714 694.3484 695.0976 695.7369 696.3803 696.6918 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.902746 0.462256 0.467479 0.456918 0.452488 0.454263 -0.939963 0.453058 -0.899569 0.468978 0.453239 0.470120 -0.950765 0.451094 -0.915416 0.464656 -0.936719 0.453227 -0.897377 0.467573 0.464266 -0.903973 0.467546 0.467517 -0.939938 0.452805 0.458981 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9027 0.5377 0.5325 0.5431 0.5475 0.5457 8.9400 0.5469 8.8996 0.5310 0.5468 0.5299 8.9508 0.5489 8.9154 0.5353 8.9367 0.5468 8.8974 0.5324 0.5357 8.9040 0.5325 0.5325 8.9399 0.5472 0.5410 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9027 0.4623 0.4675 0.4569 0.4525 0.4543 -0.9400 0.4531 -0.8996 0.4690 0.4532 0.4701 -0.9508 0.4511 -0.9154 0.4647 -0.9367 0.4532 -0.8974 0.4676 0.4643 -0.9040 0.4675 0.4675 -0.9399 0.4528 0.4590 1.6747 0.8129 0.7672 0.7753 0.8238 0.8161 1.6049 0.8172 1.6895 0.7647 0.8168 0.8057 1.5920 0.8188 1.6269 0.8081 1.6103 0.8161 1.6860 0.7665 0.8105 1.6783 0.8084 0.7667 1.6094 0.8160 0.8133 1.6747 0.8129 0.7672 0.7753 0.8238 0.8161 1.6049 0.8172 1.6895 0.7647 0.8168 0.8057 1.5920 0.8188 1.6269 0.8081 1.6103 0.8161 1.6860 0.7665 0.8105 1.6783 0.8084 0.7667 1.6094 0.8160 0.8133 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6323 0.7643 0.1246 0.1168 0.1764 0.7765 0.6676 0.1577 0.6918 0.6913 0.6925 0.1268 0.7630 0.1247 0.6159 0.1440 0.1861 0.6910 0.1859 0.1277 0.6630 0.6949 0.1784 0.1216 0.7648 0.6284 0.6195 0.7639 0.1344 0.6984 0.6791 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010841079 -686.525593579171 0.57682 0.04136 0.61817 0.85617 0.09818 0.95435 -0.31667 0.06520 -0.25147 1.16454 2.96003 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.689,.4783,.4101;2.1551,1.106,-.1337;3.5686,.8618,.4746;-3.3149,1.5169,-.5645;-2.496,-.4876,-.4495;2.2694,-1.1151,-.4159;.9985,2.0149,-1.0408;.65,1.2752,-1.573;-.7889,1.9806,1.1323;-.8273,2.7413,1.7213;.3455,2.1209,-.3241;-.2957,1.2783,1.6322;-2.0888,-1.2937,-.8339;-1.4142,-.9522,-1.4507;-3.1454,.9966,.2259;-2.3235,1.3858,.5982;1.8051,-1.861,-.8398;1.1324,-2.1168,-.1814;.1021,-.3355,-2.2861;.2121,-.4843,-3.2301;.7593,-.9266,-1.8442;-.3259,-2.1407,.9833;-1.0422,-1.8657,.3555;-.6255,-2.9536,1.4;.6397,.0647,2.326;1.4521,.2097,1.8096;.259,-.7496,1.9383; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5719742043 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 3.229e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.689,.4783,.4101;2.1551,1.106,-.1337;3.5686,.8618,.4746;-3.3149,1.5169,-.5645;-2.496,-.4876,-.4495;2.2694,-1.1151,-.4159;.9985,2.0149,-1.0408;.65,1.2752,-1.573;-.7889,1.9806,1.1323;-.8273,2.7413,1.7213;.3455,2.1209,-.3241;-.2957,1.2783,1.6322;-2.0888,-1.2937,-.8339;-1.4142,-.9522,-1.4507;-3.1454,.9966,.2259;-2.3235,1.3858,.5982;1.8051,-1.861,-.8398;1.1324,-2.1168,-.1814;.1021,-.3355,-2.2861;.2121,-.4843,-3.2301;.7593,-.9266,-1.8442;-.3259,-2.1407,.9833;-1.0422,-1.8657,.3555;-.6255,-2.9536,1.4;.6397,.0647,2.326;1.4521,.2097,1.8096;.259,-.7496,1.9383; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1933 GEPOL Volume 1037.7487 GEPOL Surface-area 807.2947 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59931538 616.57197420 -1303.17128959 -2175.40034149 872.22905190 -0.06356663 -1368.86803564 682.26872026 2.00634735 44.999945847694 44.999945847694 89.999891695389 -45.099940047830 -4.026181272022 -49.126121319852 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3250 -530.2812 -530.2224 -530.2147 -530.0151 -529.9187 -529.9151 -529.8728 -529.7617 -30.5745 -30.3538 -30.2419 -30.1717 -29.9745 -29.7939 -29.7131 -29.5077 -29.3877 -16.2165 -16.1749 -16.1315 -16.0065 -15.8608 -15.7363 -15.6727 -15.6178 -15.5725 -13.6217 -13.0908 -12.8645 -12.5608 -12.3354 -11.9752 -11.8709 -11.7704 -11.1976 -10.1949 -10.1713 -10.1299 -10.1006 -9.9028 -9.8814 -9.8600 -9.8293 -9.7694 2.8468 4.1246 4.3232 4.4595 5.0555 6.4601 6.5211 6.6123 6.7377 8.3194 8.6019 8.8164 8.9465 9.2766 9.3892 9.6847 9.9761 10.0849 22.2537 22.8429 23.0530 23.1484 23.5582 24.0465 24.1756 24.2167 24.6059 24.8925 25.2643 25.4250 25.8902 26.0379 26.5901 26.9085 27.3290 27.5551 27.6364 28.0594 28.3356 28.8744 28.9695 30.1198 30.2606 30.8124 31.1074 31.3344 31.3716 31.7927 32.2898 32.4339 32.9289 33.1507 33.4281 33.5606 34.2217 34.3475 35.0022 35.5923 37.4226 38.4785 39.1832 39.4965 39.9886 46.0944 47.3557 48.0969 48.1571 48.2205 48.2859 48.3792 48.4288 48.4734 48.5503 48.5978 48.6470 48.6528 48.6696 48.7168 48.8160 48.8640 48.9444 49.0787 49.1113 49.2185 49.3616 49.4034 49.8814 50.3436 51.1028 52.1204 52.8146 53.3290 53.9266 54.2029 54.4626 54.5750 54.7638 54.9599 55.3162 68.0229 68.7952 69.0970 69.4708 69.7574 69.9495 70.1975 70.5300 70.9324 74.0415 74.2769 74.3767 74.6014 74.7153 74.9404 75.4124 75.7094 75.7720 686.3725 688.8550 691.8307 692.8953 694.2604 695.0551 695.6538 696.2932 696.6185 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901814 0.461628 0.467620 0.457036 0.452420 0.453834 -0.940176 0.452709 -0.898735 0.469326 0.452930 0.469766 -0.950916 0.450871 -0.915321 0.464752 -0.936725 0.452705 -0.896418 0.467917 0.463603 -0.903354 0.467085 0.467644 -0.939550 0.452357 0.458806 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9018 0.5384 0.5324 0.5430 0.5476 0.5462 8.9402 0.5473 8.8987 0.5307 0.5471 0.5302 8.9509 0.5491 8.9153 0.5352 8.9367 0.5473 8.8964 0.5321 0.5364 8.9034 0.5329 0.5324 8.9396 0.5476 0.5412 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9018 0.4616 0.4676 0.4570 0.4524 0.4538 -0.9402 0.4527 -0.8987 0.4693 0.4529 0.4698 -0.9509 0.4509 -0.9153 0.4648 -0.9367 0.4527 -0.8964 0.4679 0.4636 -0.9034 0.4671 0.4676 -0.9396 0.4524 0.4588 1.6753 0.8136 0.7670 0.7752 0.8239 0.8163 1.6039 0.8174 1.6906 0.7644 0.8169 0.8061 1.5913 0.8188 1.6272 0.8080 1.6094 0.8164 1.6867 0.7661 0.8112 1.6788 0.8091 0.7665 1.6094 0.8162 0.8133 1.6753 0.8136 0.7670 0.7752 0.8239 0.8163 1.6039 0.8174 1.6906 0.7644 0.8169 0.8061 1.5913 0.8188 1.6272 0.8080 1.6094 0.8164 1.6867 0.7661 0.8112 1.6788 0.8091 0.7665 1.6094 0.8162 0.8133 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6354 0.7643 0.1236 0.1157 0.1740 0.7763 0.6673 0.1580 0.6933 0.6925 0.6933 0.1259 0.7628 0.1242 0.6183 0.1437 0.1844 0.6922 0.1845 0.1263 0.6632 0.6962 0.1756 0.1209 0.7646 0.6320 0.6216 0.7639 0.1337 0.6999 0.6800 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010805126 -686.525663011190 0.57700 0.03820 0.61520 0.86233 0.10294 0.96527 -0.32591 0.06685 -0.25906 1.17360 2.98305 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6935,.4722,.4169;2.1632,1.0971,-.1325;3.5733,.8546,.4833;-3.3313,1.5082,-.5549;-2.5053,-.4919,-.447;2.2737,-1.1204,-.4205;1.005,2.0159,-1.041;.6588,1.2773,-1.5765;-.7911,1.98,1.1258;-.8298,2.746,1.7074;.3497,2.119,-.3257;-.2977,1.2833,1.6314;-2.0903,-1.2926,-.8355;-1.4168,-.9474,-1.4511;-3.1541,.992,.2364;-2.3291,1.3819,.601;1.8082,-1.8663,-.8429;1.1326,-2.1178,-.1862;.1043,-.3306,-2.2926;.2109,-.4803,-3.2371;.7584,-.925,-1.8522;-.323,-2.1356,.9836;-1.039,-1.8601,.3562;-.6225,-2.9508,1.3963;.6386,.0695,2.3332;1.4524,.2137,1.8189;.2573,-.7438,1.9445; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9221438216 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 3.242e-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 0.021 sec Total time needed 0.031 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6935,.4722,.4169;2.1632,1.0971,-.1325;3.5733,.8546,.4833;-3.3313,1.5082,-.5549;-2.5053,-.4919,-.447;2.2737,-1.1204,-.4205;1.005,2.0159,-1.041;.6588,1.2773,-1.5765;-.7911,1.98,1.1258;-.8298,2.746,1.7074;.3497,2.119,-.3257;-.2977,1.2833,1.6314;-2.0903,-1.2926,-.8355;-1.4168,-.9474,-1.4511;-3.1541,.992,.2364;-2.3291,1.3819,.601;1.8082,-1.8663,-.8429;1.1326,-2.1178,-.1862;.1043,-.3306,-2.2926;.2109,-.4803,-3.2371;.7584,-.925,-1.8522;-.323,-2.1356,.9836;-1.039,-1.8601,.3562;-.6225,-2.9508,1.3963;.6386,.0695,2.3332;1.4524,.2137,1.8189;.2573,-.7438,1.9445; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1931 GEPOL Volume 1038.7747 GEPOL Surface-area 808.4347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59912049 615.92214382 -1302.52126431 -2174.10786139 871.58659707 -0.06371318 -1368.86774963 682.26862913 2.00634719 44.999948779732 44.999948779732 89.999897559464 -45.099591198598 -4.025758870662 -49.125350069260 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3381 -530.2983 -530.2345 -530.2265 -530.0148 -529.9168 -529.9092 -529.8650 -529.7651 -30.5738 -30.3580 -30.2419 -30.1770 -29.9767 -29.7877 -29.7147 -29.5093 -29.3911 -16.2154 -16.1775 -16.1370 -16.0084 -15.8675 -15.7402 -15.6709 -15.6183 -15.5786 -13.6103 -13.0819 -12.8642 -12.5562 -12.3328 -11.9768 -11.8723 -11.7692 -11.2022 -10.2004 -10.1735 -10.1372 -10.1071 -9.9020 -9.8799 -9.8603 -9.8267 -9.7725 2.8402 4.1204 4.3149 4.4519 5.0507 6.4552 6.5154 6.5934 6.7208 8.3084 8.5889 8.8028 8.9205 9.2589 9.3681 9.6598 9.9587 10.0623 22.2648 22.8496 23.0757 23.1623 23.5717 24.0459 24.1775 24.2199 24.6160 24.9077 25.2810 25.4429 25.9098 26.0345 26.5903 26.8912 27.3381 27.5585 27.6341 28.0602 28.3124 28.8573 28.9495 30.1000 30.2647 30.7768 31.0857 31.3099 31.3293 31.7742 32.2694 32.4037 32.9282 33.1488 33.3988 33.5433 34.1760 34.3096 34.9921 35.5720 37.4296 38.4494 39.1698 39.5059 39.9987 46.0737 47.3481 48.0979 48.1554 48.2206 48.2837 48.3725 48.4232 48.4709 48.5462 48.5992 48.6499 48.6639 48.6698 48.7116 48.8145 48.8645 48.9414 49.0772 49.1011 49.2231 49.3678 49.4017 49.8867 50.3442 51.1014 52.0939 52.8290 53.3511 53.9307 54.1867 54.4646 54.5781 54.7735 54.9570 55.3078 67.9879 68.7757 69.0695 69.4355 69.7135 69.9228 70.1842 70.4679 70.8538 74.0602 74.1756 74.3132 74.5435 74.7122 74.9015 75.3600 75.6543 75.7441 686.3473 688.8340 691.8033 692.8494 694.2085 695.0353 695.5970 696.2454 696.5681 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901602 0.461398 0.467742 0.457049 0.452465 0.453438 -0.940347 0.452536 -0.898594 0.469522 0.452694 0.469781 -0.950391 0.450767 -0.915357 0.464721 -0.936659 0.452455 -0.896181 0.468171 0.463349 -0.903295 0.466981 0.467731 -0.939225 0.452173 0.458680 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9016 0.5386 0.5323 0.5430 0.5475 0.5466 8.9403 0.5475 8.8986 0.5305 0.5473 0.5302 8.9504 0.5492 8.9154 0.5353 8.9367 0.5475 8.8962 0.5318 0.5367 8.9033 0.5330 0.5323 8.9392 0.5478 0.5413 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9016 0.4614 0.4677 0.4570 0.4525 0.4534 -0.9403 0.4525 -0.8986 0.4695 0.4527 0.4698 -0.9504 0.4508 -0.9154 0.4647 -0.9367 0.4525 -0.8962 0.4682 0.4633 -0.9033 0.4670 0.4677 -0.9392 0.4522 0.4587 1.6753 0.8139 0.7669 0.7752 0.8239 0.8166 1.6034 0.8175 1.6907 0.7642 0.8171 0.8062 1.5917 0.8187 1.6271 0.8081 1.6089 0.8167 1.6866 0.7659 0.8115 1.6789 0.8092 0.7664 1.6096 0.8163 0.8133 1.6753 0.8139 0.7669 0.7752 0.8239 0.8166 1.6034 0.8175 1.6907 0.7642 0.8171 0.8062 1.5917 0.8187 1.6271 0.8081 1.6089 0.8167 1.6866 0.7659 0.8115 1.6789 0.8092 0.7664 1.6096 0.8163 0.8133 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6369 0.7642 0.1229 0.1153 0.1729 0.7762 0.6675 0.1576 0.6943 0.6929 0.6936 0.1256 0.7627 0.1242 0.6191 0.1433 0.1836 0.6932 0.1840 0.1252 0.6635 0.6965 0.1740 0.1208 0.7644 0.6339 0.6223 0.7639 0.1332 0.7005 0.6806 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010780964 -686.525698405925 0.56349 0.03419 0.59768 0.86126 0.10398 0.96524 -0.34305 0.06696 -0.27610 1.16839 2.96982 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6976,.4689,.419;2.1659,1.0966,-.126;3.5775,.8518,.486;-3.3394,1.5066,-.552;-2.5046,-.4928,-.4446;2.2734,-1.1212,-.422;1.0091,2.0123,-1.039;.6611,1.2745,-1.5748;-.7919,1.9819,1.123;-.8315,2.7471,1.7049;.3537,2.1182,-.3243;-.299,1.2848,1.628;-2.0896,-1.2939,-.8336;-1.4172,-.9498,-1.4509;-3.1579,.9912,.2399;-2.3319,1.3813,.601;1.8055,-1.8654,-.8445;1.1302,-2.1168,-.1876;.1037,-.3286,-2.2967;.2112,-.478,-3.2413;.7577,-.9228,-1.8557;-.3217,-2.1351,.9837;-1.0379,-1.8619,.3547;-.6216,-2.9502,1.3972;.6374,.0734,2.3317;1.4527,.2169,1.819;.2572,-.7409,1.9444; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.8076649783 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 3.241e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6976,.4689,.419;2.1659,1.0966,-.126;3.5775,.8518,.486;-3.3394,1.5066,-.552;-2.5046,-.4928,-.4446;2.2734,-1.1212,-.422;1.0091,2.0123,-1.039;.6611,1.2745,-1.5748;-.7919,1.9819,1.123;-.8315,2.7471,1.7049;.3537,2.1182,-.3243;-.299,1.2848,1.628;-2.0896,-1.2939,-.8336;-1.4172,-.9498,-1.4509;-3.1579,.9912,.2399;-2.3319,1.3813,.601;1.8055,-1.8654,-.8445;1.1302,-2.1168,-.1876;.1037,-.3286,-2.2967;.2112,-.478,-3.2413;.7577,-.9228,-1.8557;-.3217,-2.1351,.9837;-1.0379,-1.8619,.3547;-.6216,-2.9502,1.3972;.6374,.0734,2.3317;1.4527,.2169,1.819;.2572,-.7409,1.9444; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1930 GEPOL Volume 1038.9389 GEPOL Surface-area 808.4601 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59912051 615.80766498 -1302.40678549 -2173.88341587 871.47663038 -0.06369464 -1368.86179157 682.26267105 2.00635598 44.999950327671 44.999950327671 89.999900655341 -45.098917822233 -4.025678118113 -49.124595940346 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3320 -530.2951 -530.2313 -530.2225 -530.0168 -529.9195 -529.9069 -529.8650 -529.7742 -30.5716 -30.3562 -30.2381 -30.1727 -29.9737 -29.7851 -29.7137 -29.5088 -29.3903 -16.2134 -16.1750 -16.1408 -16.0058 -15.8673 -15.7395 -15.6698 -15.6181 -15.5765 -13.6089 -13.0774 -12.8592 -12.5564 -12.3311 -11.9746 -11.8724 -11.7689 -11.2014 -10.1983 -10.1710 -10.1362 -10.1043 -9.9019 -9.8813 -9.8599 -9.8270 -9.7758 2.8400 4.1196 4.3121 4.4506 5.0458 6.4552 6.5175 6.5916 6.7090 8.3066 8.5897 8.8031 8.9186 9.2603 9.3688 9.6556 9.9621 10.0533 22.2723 22.8587 23.0844 23.1659 23.5736 24.0384 24.1743 24.2230 24.6260 24.9168 25.2792 25.4436 25.9048 26.0272 26.5883 26.8872 27.3401 27.5557 27.6353 28.0616 28.3078 28.8523 28.9470 30.0949 30.2740 30.7696 31.0919 31.3052 31.3158 31.7787 32.2593 32.4009 32.9306 33.1528 33.3958 33.5418 34.1688 34.3099 34.9901 35.5656 37.4334 38.4512 39.1727 39.5055 39.9880 46.0719 47.3433 48.0994 48.1569 48.2233 48.2836 48.3696 48.4248 48.4730 48.5504 48.6040 48.6513 48.6669 48.6728 48.7131 48.8144 48.8644 48.9424 49.0792 49.0996 49.2192 49.3652 49.4028 49.8924 50.3497 51.1105 52.0955 52.8404 53.3511 53.9314 54.1813 54.4535 54.5769 54.7746 54.9585 55.3097 67.9838 68.7623 69.0720 69.4359 69.7152 69.9254 70.1957 70.4627 70.8099 74.0502 74.1669 74.3217 74.5662 74.7176 74.8973 75.3199 75.6509 75.7318 686.3440 688.8311 691.8086 692.8493 694.2026 695.0323 695.5946 696.2420 696.5606 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901569 0.461397 0.467699 0.457149 0.452485 0.453338 -0.940546 0.452468 -0.898567 0.469447 0.452707 0.469783 -0.949907 0.450779 -0.915292 0.464614 -0.936850 0.452450 -0.896089 0.468150 0.463313 -0.903292 0.467036 0.467606 -0.939091 0.452129 0.458653 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9016 0.5386 0.5323 0.5429 0.5475 0.5467 8.9405 0.5475 8.8986 0.5306 0.5473 0.5302 8.9499 0.5492 8.9153 0.5354 8.9369 0.5476 8.8961 0.5319 0.5367 8.9033 0.5330 0.5324 8.9391 0.5479 0.5413 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9016 0.4614 0.4677 0.4571 0.4525 0.4533 -0.9405 0.4525 -0.8986 0.4694 0.4527 0.4698 -0.9499 0.4508 -0.9153 0.4646 -0.9369 0.4524 -0.8961 0.4681 0.4633 -0.9033 0.4670 0.4676 -0.9391 0.4521 0.4587 1.6754 0.8138 0.7670 0.7751 0.8238 0.8167 1.6030 0.8176 1.6907 0.7642 0.8171 0.8062 1.5922 0.8187 1.6271 0.8082 1.6085 0.8167 1.6867 0.7660 0.8114 1.6790 0.8090 0.7665 1.6096 0.8163 0.8133 1.6754 0.8138 0.7670 0.7751 0.8238 0.8167 1.6030 0.8176 1.6907 0.7642 0.8171 0.8062 1.5922 0.8187 1.6271 0.8082 1.6085 0.8167 1.6867 0.7660 0.8114 1.6790 0.8090 0.7665 1.6096 0.8163 0.8133 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6369 0.7643 0.1228 0.1154 0.1727 0.7762 0.6675 0.1574 0.6945 0.6928 0.6935 0.1259 0.7627 0.1243 0.6191 0.1431 0.1835 0.6935 0.1841 0.1247 0.6637 0.6962 0.1736 0.1212 0.7645 0.6342 0.6220 0.7640 0.1330 0.7005 0.6808 0 1 0 2 0 5 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 13 18 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010777065 -686.525716152279 0.56042 0.03032 0.59073 0.86066 0.10371 0.96437 -0.34198 0.06640 -0.27558 1.16401 2.95867 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6976,.4689,.419;2.1659,1.0966,-.126;3.5775,.8518,.486;-3.3394,1.5066,-.552;-2.5046,-.4928,-.4446;2.2734,-1.1212,-.422;1.0091,2.0123,-1.039;.6611,1.2745,-1.5748;-.7919,1.9819,1.123;-.8315,2.7471,1.7049;.3537,2.1182,-.3243;-.299,1.2848,1.628;-2.0896,-1.2939,-.8336;-1.4172,-.9498,-1.4509;-3.1579,.9912,.2399;-2.3319,1.3813,.601;1.8055,-1.8654,-.8445;1.1302,-2.1168,-.1876;.1037,-.3286,-2.2967;.2112,-.478,-3.2413;.7577,-.9228,-1.8557;-.3217,-2.1351,.9837;-1.0379,-1.8619,.3547;-.6216,-2.9502,1.3972;.6374,.0734,2.3317;1.4527,.2169,1.819;.2572,-.7409,1.9444; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.8076649783 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 3.241e-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 0.031 sec Total time needed 0.042 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6976,.4689,.419;2.1659,1.0966,-.126;3.5775,.8518,.486;-3.3394,1.5066,-.552;-2.5046,-.4928,-.4446;2.2734,-1.1212,-.422;1.0091,2.0123,-1.039;.6611,1.2745,-1.5748;-.7919,1.9819,1.123;-.8315,2.7471,1.7049;.3537,2.1182,-.3243;-.299,1.2848,1.628;-2.0896,-1.2939,-.8336;-1.4172,-.9498,-1.4509;-3.1579,.9912,.2399;-2.3319,1.3813,.601;1.8055,-1.8654,-.8445;1.1302,-2.1168,-.1876;.1037,-.3286,-2.2967;.2112,-.478,-3.2413;.7577,-.9228,-1.8557;-.3217,-2.1351,.9837;-1.0379,-1.8619,.3547;-.6216,-2.9502,1.3972;.6374,.0734,2.3317;1.4527,.2169,1.819;.2572,-.7409,1.9444; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1930 GEPOL Volume 1038.9389 GEPOL Surface-area 808.4601 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59913706 615.80766498 -1302.40680203 -2173.88438465 871.47758262 -0.06369406 -1368.86284920 682.26371214 2.00635447 44.999950328355 44.999950328355 89.999900656710 -45.098947537274 -4.025679045911 -49.124626583185 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3319 -530.2974 -530.2339 -530.2264 -530.0192 -529.9191 -529.9056 -529.8643 -529.7746 -30.5720 -30.3564 -30.2392 -30.1738 -29.9745 -29.7848 -29.7137 -29.5091 -29.3908 -16.2141 -16.1757 -16.1408 -16.0067 -15.8680 -15.7396 -15.6699 -15.6180 -15.5767 -13.6093 -13.0778 -12.8597 -12.5568 -12.3312 -11.9752 -11.8728 -11.7692 -11.2017 -10.1982 -10.1719 -10.1370 -10.1054 -9.9018 -9.8822 -9.8597 -9.8269 -9.7765 2.8397 4.1194 4.3118 4.4501 5.0455 6.4548 6.5174 6.5914 6.7085 8.3066 8.5895 8.8031 8.9183 9.2601 9.3689 9.6554 9.9620 10.0526 22.2721 22.8585 23.0843 23.1659 23.5731 24.0382 24.1739 24.2229 24.6260 24.9166 25.2793 25.4435 25.9044 26.0270 26.5878 26.8869 27.3400 27.5553 27.6351 28.0613 28.3076 28.8521 28.9468 30.0944 30.2731 30.7695 31.0916 31.3048 31.3151 31.7784 32.2589 32.4006 32.9300 33.1522 33.3953 33.5413 34.1683 34.3097 34.9894 35.5654 37.4334 38.4509 39.1724 39.5054 39.9878 46.0715 47.3429 48.0995 48.1568 48.2229 48.2832 48.3689 48.4246 48.4728 48.5499 48.6032 48.6509 48.6663 48.6726 48.7127 48.8138 48.8643 48.9420 49.0790 49.0992 49.2193 49.3654 49.4023 49.8927 50.3494 51.1103 52.0952 52.8402 53.3508 53.9310 54.1807 54.4532 54.5762 54.7745 54.9582 55.3091 67.9836 68.7619 69.0718 69.4356 69.7148 69.9254 70.1954 70.4620 70.8093 74.0502 74.1665 74.3213 74.5661 74.7179 74.8967 75.3194 75.6504 75.7316 686.3431 688.8299 691.8069 692.8475 694.2022 695.0318 695.5943 696.2418 696.5596 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.901604 0.461401 0.467712 0.457163 0.452480 0.453327 -0.940538 0.452462 -0.898564 0.469455 0.452701 0.469783 -0.949884 0.450783 -0.915311 0.464615 -0.936827 0.452451 -0.896116 0.468163 0.463315 -0.903346 0.467056 0.467619 -0.939078 0.452128 0.458654 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9016 0.5386 0.5323 0.5428 0.5475 0.5467 8.9405 0.5475 8.8986 0.5305 0.5473 0.5302 8.9499 0.5492 8.9153 0.5354 8.9368 0.5475 8.8961 0.5318 0.5367 8.9033 0.5329 0.5324 8.9391 0.5479 0.5413 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9016 0.4614 0.4677 0.4572 0.4525 0.4533 -0.9405 0.4525 -0.8986 0.4695 0.4527 0.4698 -0.9499 0.4508 -0.9153 0.4646 -0.9368 0.4525 -0.8961 0.4682 0.4633 -0.9033 0.4671 0.4676 -0.9391 0.4521 0.4587 1.6753 0.8138 0.7670 0.7751 0.8238 0.8167 1.6030 0.8176 1.6907 0.7642 0.8171 0.8062 1.5923 0.8187 1.6271 0.8082 1.6085 0.8167 1.6866 0.7660 0.8114 1.6789 0.8090 0.7665 1.6097 0.8163 0.8133 1.6753 0.8138 0.7670 0.7751 0.8238 0.8167 1.6030 0.8176 1.6907 0.7642 0.8171 0.8062 1.5923 0.8187 1.6271 0.8082 1.6085 0.8167 1.6866 0.7660 0.8114 1.6789 0.8090 0.7665 1.6097 0.8163 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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