Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4687,-1.167,3.3592;1.0974,2.1332,-.2995;2.3185,-.6599,-1.9735;-1.392,2.1059,-2.5987;-1.7554,2.3383,-3.4589;-3.434,1.5078,.5796;-2.9961,2.3328,.2848;-1.8208,1.2576,-2.3404;-3.3537,.9216,-.1902;.9635,2.0645,.6865;1.1914,2.9274,1.0466;2.5722,-.0681,-2.7168;3.5047,.1163,-2.5709;2.1136,-4.1037,.2988;1.3,-4.0084,.8335;2.8285,-3.9761,.9325;-.1607,-3.455,1.7437;-.8573,-4.0807,1.966;-.5558,-2.8409,1.0869;1.7606,-1.5144,-.6017;2.0446,-1.0157,.2056;1.9661,-2.453,-.4019;-.9126,-1.4939,-.0377;-.9733,-.7786,.64;.0219,-1.457,-.3484;-2.5894,-.1252,-1.6718;-3.0603,-.7083,-2.2751;-1.968,-.6979,-1.1653;1.2967,2.226,-1.9277;.3825,2.1598,-2.2627;1.7471,1.407,-2.2304;-1.1475,.564,1.7423;-.4761,1.1657,1.3676;-2.0145,.9049,1.4241;2.4167,-.1232,1.6049;1.8034,-.5135,2.2594;1.9819,.7097,1.336;-1.9133,3.6425,-.353;-1.7614,3.1999,-1.212;.2724,-2.0156,2.9268;-1.1191,3.4331,.1506;-.1948,-.5641,2.9878; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.6897493443 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 3.022e-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 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4687,-1.167,3.3592;1.0974,2.1332,-.2995;2.3185,-.6599,-1.9735;-1.392,2.1059,-2.5987;-1.7554,2.3383,-3.4589;-3.434,1.5078,.5796;-2.9961,2.3328,.2848;-1.8208,1.2576,-2.3404;-3.3537,.9216,-.1902;.9635,2.0645,.6865;1.1914,2.9274,1.0466;2.5722,-.0681,-2.7168;3.5047,.1163,-2.5709;2.1136,-4.1037,.2988;1.3,-4.0084,.8335;2.8285,-3.9761,.9325;-.1607,-3.455,1.7437;-.8573,-4.0807,1.966;-.5558,-2.8409,1.0869;1.7606,-1.5144,-.6017;2.0446,-1.0157,.2056;1.9661,-2.453,-.4019;-.9126,-1.4939,-.0377;-.9733,-.7786,.64;.0219,-1.457,-.3484;-2.5894,-.1252,-1.6718;-3.0603,-.7083,-2.2751;-1.968,-.6979,-1.1653;1.2967,2.226,-1.9277;.3825,2.1598,-2.2627;1.7471,1.407,-2.2304;-1.1475,.564,1.7423;-.4761,1.1657,1.3676;-2.0145,.9049,1.4241;2.4167,-.1232,1.6049;1.8034,-.5135,2.2594;1.9819,.7097,1.336;-1.9133,3.6425,-.353;-1.7614,3.1999,-1.212;.2724,-2.0156,2.9268;-1.1191,3.4331,.1506;-.1948,-.5641,2.9878; 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 3005 GEPOL Volume 1607.5192 GEPOL Surface-area 1233.1789 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05342735 1288.68974934 -2356.74317669 -4041.65039229 1684.90721559 -0.10046770 -2129.31487323 1061.26144588 2.00639991 70.000003944936 70.000003944936 140.000007889873 -70.147356368521 -6.265072903889 -76.412429272410 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 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23.8869 24.0410 24.2995 24.5736 24.7982 25.0027 25.2697 25.6870 25.9043 25.9799 26.1591 26.3114 26.5038 26.6548 26.7939 27.0053 27.2977 27.5528 27.6106 27.9007 28.0556 28.3476 28.5944 28.7362 28.9384 29.3224 29.4654 29.8015 30.1295 30.2487 30.5485 30.5992 30.9100 31.2567 31.4003 31.7673 31.8696 32.2752 32.3700 32.6430 32.8515 33.0579 33.4148 33.4688 33.6286 33.8807 34.1839 34.4832 34.8086 35.0536 35.6984 36.9859 37.3541 37.8361 38.0563 38.4476 38.9264 39.3204 39.8872 40.2253 40.8645 46.3354 47.3303 47.7222 47.7741 48.0674 48.1098 48.2145 48.2303 48.2483 48.3570 48.4181 48.4599 48.4848 48.5100 48.5448 48.5671 48.6197 48.6398 48.7049 48.7175 48.7398 48.7830 48.8045 48.8340 48.8989 48.9377 48.9535 49.0078 49.1302 49.1572 49.1888 49.3670 49.4064 49.4761 49.5646 49.7379 49.9623 50.5652 50.8792 51.1744 51.7242 52.3020 52.3355 52.9034 53.1493 53.3083 53.5333 53.8219 54.2594 54.4997 54.8969 55.0847 55.1806 55.7157 55.8764 56.7538 67.6090 67.8159 68.4501 68.5003 68.9189 69.0525 69.1729 69.5500 69.9160 70.2158 70.8088 71.3834 71.7080 72.5625 73.2053 73.6945 73.8085 74.0615 74.2044 74.3830 74.8458 75.1439 75.2449 75.3533 75.5462 75.6692 75.9913 76.8380 686.2996 688.8596 689.6974 690.3675 692.2870 692.5145 693.2259 694.1238 694.9654 695.3083 695.8677 696.6402 696.8896 697.5469 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930169 0.472725 0.467024 -0.896134 0.471104 -0.933485 0.448560 0.476379 0.448300 -0.900768 0.468509 -0.917749 0.456766 -0.908220 0.459861 0.459317 -0.892553 0.471090 0.468196 -0.935830 0.459809 0.459720 -0.936668 0.462080 0.463618 -0.897644 0.471056 0.474215 -0.954567 0.458862 0.452997 -0.939729 0.462834 0.458659 -0.943615 0.444520 0.456014 -0.913987 0.459499 0.449235 0.445504 0.454663 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9302 0.5273 0.5330 8.8961 0.5289 8.9335 0.5514 0.5236 0.5517 8.9008 0.5315 8.9177 0.5432 8.9082 0.5401 0.5407 8.8926 0.5289 0.5318 8.9358 0.5402 0.5403 8.9367 0.5379 0.5364 8.8976 0.5289 0.5258 8.9546 0.5411 0.5470 8.9397 0.5372 0.5413 8.9436 0.5555 0.5440 8.9140 0.5405 0.5508 0.5545 0.5453 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9302 0.4727 0.4670 -0.8961 0.4711 -0.9335 0.4486 0.4764 0.4483 -0.9008 0.4685 -0.9177 0.4568 -0.9082 0.4599 0.4593 -0.8926 0.4711 0.4682 -0.9358 0.4598 0.4597 -0.9367 0.4621 0.4636 -0.8976 0.4711 0.4742 -0.9546 0.4589 0.4530 -0.9397 0.4628 0.4587 -0.9436 0.4445 0.4560 -0.9140 0.4595 0.4492 0.4455 0.4547 1.6096 0.8052 0.8056 1.6928 0.7632 1.6104 0.8255 0.7957 0.8167 1.6898 0.7646 1.6247 0.7755 1.6346 0.8112 0.7736 1.6926 0.7638 0.8019 1.6548 0.8170 0.8151 1.6543 0.8125 0.8101 1.6866 0.7636 0.7973 1.5895 0.8105 0.8243 1.6360 0.8058 0.8202 1.5998 0.8306 0.8137 1.6248 0.8120 0.8193 0.8010 0.8089 1.6096 0.8052 0.8056 1.6928 0.7632 1.6104 0.8255 0.7957 0.8167 1.6898 0.7646 1.6247 0.7755 1.6346 0.8112 0.7736 1.6926 0.7638 0.8019 1.6548 0.8170 0.8151 1.6543 0.8125 0.8101 1.6866 0.7636 0.7973 1.5895 0.8105 0.8243 1.6360 0.8058 0.8202 1.5998 0.8306 0.8137 1.6248 0.8120 0.8193 0.8010 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1457 0.7076 0.7151 0.6076 0.1936 0.6589 0.1452 0.7612 0.6406 0.1236 0.1302 0.6809 0.7170 0.1680 0.1453 0.1500 0.7620 0.1180 0.1267 0.7765 0.1599 0.6799 0.7748 0.1518 0.1303 0.7619 0.6512 0.1121 0.1451 0.6301 0.6621 0.1547 0.1817 0.6429 0.6538 0.1523 0.1614 0.7614 0.6411 0.6852 0.6642 0.6789 0.6490 0.6854 0.6859 0.6808 0.7631 0 35 0 39 0 41 1 9 1 28 2 11 2 19 3 4 3 7 3 29 3 38 5 6 5 8 5 33 6 37 7 25 9 10 9 32 9 36 11 12 11 30 13 14 13 15 13 21 14 16 16 17 16 18 16 39 18 22 19 20 19 21 19 24 20 34 22 23 22 24 22 27 23 31 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018977132 -1067.935745598819 -0.44212 -0.25014 -0.69226 -0.73482 -0.24033 -0.97515 -1.24544 -0.36522 -1.61066 2.00608 5.09905 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4693,-1.1668,3.3606;1.0958,2.1354,-.2993;2.3201,-.6593,-1.9757;-1.3916,2.1047,-2.5993;-1.7538,2.3368,-3.46;-3.436,1.5083,.5798;-2.9982,2.3328,.2838;-1.8215,1.2569,-2.3408;-3.3551,.921,-.1889;.9659,2.0628,.6867;1.1872,2.9268,1.0483;2.5758,-.066,-2.7172;3.5077,.1193,-2.5678;2.109,-4.1051,.2953;1.3013,-4.0079,.8383;2.8294,-3.9844,.9224;-.162,-3.456,1.7453;-.8588,-4.0811,1.9684;-.5574,-2.8418,1.089;1.7614,-1.514,-.6023;2.0465,-1.0173,.2057;1.966,-2.4532,-.4037;-.9126,-1.4939,-.0368;-.9755,-.779,.6409;.0219,-1.4543,-.3468;-2.5903,-.1251,-1.6715;-3.0605,-.7084,-2.2752;-1.9688,-.6972,-1.1649;1.2967,2.227,-1.9281;.3827,2.1574,-2.2627;1.7499,1.4094,-2.2302;-1.1476,.5655,1.7432;-.4754,1.1654,1.3666;-2.0141,.9076,1.4254;2.419,-.1247,1.6059;1.8039,-.5118,2.2606;1.9868,.7092,1.3355;-1.9168,3.6428,-.3565;-1.7612,3.1976,-1.2135;.2732,-2.0157,2.929;-1.1228,3.4382,.1496;-.1934,-.5642,2.9873; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.3336522437 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 3.025e-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 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4693,-1.1668,3.3606;1.0958,2.1354,-.2993;2.3201,-.6593,-1.9757;-1.3916,2.1047,-2.5993;-1.7538,2.3368,-3.46;-3.436,1.5083,.5798;-2.9982,2.3328,.2838;-1.8215,1.2569,-2.3408;-3.3551,.921,-.1889;.9659,2.0628,.6867;1.1872,2.9268,1.0483;2.5758,-.066,-2.7172;3.5077,.1193,-2.5678;2.109,-4.1051,.2953;1.3013,-4.0079,.8383;2.8294,-3.9844,.9224;-.162,-3.456,1.7453;-.8588,-4.0811,1.9684;-.5574,-2.8418,1.089;1.7614,-1.514,-.6023;2.0465,-1.0173,.2057;1.966,-2.4532,-.4037;-.9126,-1.4939,-.0368;-.9755,-.779,.6409;.0219,-1.4543,-.3468;-2.5903,-.1251,-1.6715;-3.0605,-.7084,-2.2752;-1.9688,-.6972,-1.1649;1.2967,2.227,-1.9281;.3827,2.1574,-2.2627;1.7499,1.4094,-2.2302;-1.1476,.5655,1.7432;-.4754,1.1654,1.3666;-2.0141,.9076,1.4254;2.419,-.1247,1.6059;1.8039,-.5118,2.2606;1.9868,.7092,1.3355;-1.9168,3.6428,-.3565;-1.7612,3.1976,-1.2135;.2732,-2.0157,2.929;-1.1228,3.4382,.1496;-.1934,-.5642,2.9873; 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 3007 GEPOL Volume 1607.6967 GEPOL Surface-area 1233.6184 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05331807 1288.33365224 -2356.38697032 -4040.94154918 1684.55457887 -0.10058253 -2129.31634278 1061.26302471 2.00639831 70.000003233372 70.000003233372 140.000006466744 -70.147557842024 -6.264949437429 -76.412507279454 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 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69.9093 70.2103 70.7974 71.3800 71.6951 72.5527 73.1892 73.6985 73.8042 74.0564 74.2036 74.3808 74.8380 75.1312 75.2255 75.3452 75.5313 75.6549 75.9818 76.8371 686.2986 688.8571 689.6894 690.3594 692.2920 692.5077 693.2201 694.1192 694.9550 695.3135 695.8611 696.6255 696.8871 697.5333 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930041 0.472675 0.466907 -0.896126 0.471142 -0.933517 0.448522 0.476444 0.448242 -0.900795 0.468459 -0.917628 0.456801 -0.908332 0.459895 0.459280 -0.892510 0.471102 0.468182 -0.935702 0.459698 0.459732 -0.936492 0.462042 0.463487 -0.897553 0.471103 0.474159 -0.954552 0.458886 0.452913 -0.939663 0.462669 0.458565 -0.943539 0.444448 0.456001 -0.913967 0.459543 0.449195 0.445661 0.454663 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9300 0.5273 0.5331 8.8961 0.5289 8.9335 0.5515 0.5236 0.5518 8.9008 0.5315 8.9176 0.5432 8.9083 0.5401 0.5407 8.8925 0.5289 0.5318 8.9357 0.5403 0.5403 8.9365 0.5380 0.5365 8.8976 0.5289 0.5258 8.9546 0.5411 0.5471 8.9397 0.5373 0.5414 8.9435 0.5556 0.5440 8.9140 0.5405 0.5508 0.5543 0.5453 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9300 0.4727 0.4669 -0.8961 0.4711 -0.9335 0.4485 0.4764 0.4482 -0.9008 0.4685 -0.9176 0.4568 -0.9083 0.4599 0.4593 -0.8925 0.4711 0.4682 -0.9357 0.4597 0.4597 -0.9365 0.4620 0.4635 -0.8976 0.4711 0.4742 -0.9546 0.4589 0.4529 -0.9397 0.4627 0.4586 -0.9435 0.4444 0.4560 -0.9140 0.4595 0.4492 0.4457 0.4547 1.6097 0.8053 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0.1453 0.1500 0.7620 0.1183 0.1266 0.7765 0.1598 0.6799 0.7748 0.1516 0.1303 0.7619 0.6515 0.1119 0.1448 0.6305 0.6623 0.1546 0.1815 0.6433 0.6540 0.1522 0.1612 0.7613 0.6413 0.6851 0.6645 0.6789 0.6493 0.6855 0.6861 0.6805 0.7635 0 35 0 39 0 41 1 9 1 28 2 11 2 19 3 4 3 7 3 29 3 38 5 6 5 8 5 33 6 37 7 25 9 10 9 32 9 36 11 12 11 30 13 14 13 15 13 21 14 16 16 17 16 18 16 39 18 22 19 20 19 21 19 24 20 34 22 23 22 24 22 27 23 31 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018964366 -1067.935754141373 -0.43673 -0.25078 -0.68751 -0.73336 -0.24064 -0.97400 -1.23934 -0.36645 -1.60579 1.99997 5.08353 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4693,-1.1668,3.3606;1.0958,2.1354,-.2993;2.3201,-.6593,-1.9757;-1.3916,2.1047,-2.5993;-1.7538,2.3368,-3.46;-3.436,1.5083,.5798;-2.9982,2.3328,.2838;-1.8215,1.2569,-2.3408;-3.3551,.921,-.1889;.9659,2.0628,.6867;1.1872,2.9268,1.0483;2.5758,-.066,-2.7172;3.5077,.1193,-2.5678;2.109,-4.1051,.2953;1.3013,-4.0079,.8383;2.8294,-3.9844,.9224;-.162,-3.456,1.7453;-.8588,-4.0811,1.9684;-.5574,-2.8418,1.089;1.7614,-1.514,-.6023;2.0465,-1.0173,.2057;1.966,-2.4532,-.4037;-.9126,-1.4939,-.0368;-.9755,-.779,.6409;.0219,-1.4543,-.3468;-2.5903,-.1251,-1.6715;-3.0605,-.7084,-2.2752;-1.9688,-.6972,-1.1649;1.2967,2.227,-1.9281;.3827,2.1574,-2.2627;1.7499,1.4094,-2.2302;-1.1476,.5655,1.7432;-.4754,1.1654,1.3666;-2.0141,.9076,1.4254;2.419,-.1247,1.6059;1.8039,-.5118,2.2606;1.9868,.7092,1.3355;-1.9168,3.6428,-.3565;-1.7612,3.1976,-1.2135;.2732,-2.0157,2.929;-1.1228,3.4382,.1496;-.1934,-.5642,2.9873; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.3336522437 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 3.025e-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 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.4693,-1.1668,3.3606;1.0958,2.1354,-.2993;2.3201,-.6593,-1.9757;-1.3916,2.1047,-2.5993;-1.7538,2.3368,-3.46;-3.436,1.5083,.5798;-2.9982,2.3328,.2838;-1.8215,1.2569,-2.3408;-3.3551,.921,-.1889;.9659,2.0628,.6867;1.1872,2.9268,1.0483;2.5758,-.066,-2.7172;3.5077,.1193,-2.5678;2.109,-4.1051,.2953;1.3013,-4.0079,.8383;2.8294,-3.9844,.9224;-.162,-3.456,1.7453;-.8588,-4.0811,1.9684;-.5574,-2.8418,1.089;1.7614,-1.514,-.6023;2.0465,-1.0173,.2057;1.966,-2.4532,-.4037;-.9126,-1.4939,-.0368;-.9755,-.779,.6409;.0219,-1.4543,-.3468;-2.5903,-.1251,-1.6715;-3.0605,-.7084,-2.2752;-1.9688,-.6972,-1.1649;1.2967,2.227,-1.9281;.3827,2.1574,-2.2627;1.7499,1.4094,-2.2302;-1.1476,.5655,1.7432;-.4754,1.1654,1.3666;-2.0141,.9076,1.4254;2.419,-.1247,1.6059;1.8039,-.5118,2.2606;1.9868,.7092,1.3355;-1.9168,3.6428,-.3565;-1.7612,3.1976,-1.2135;.2732,-2.0157,2.929;-1.1228,3.4382,.1496;-.1934,-.5642,2.9873; 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 3007 GEPOL Volume 1607.6967 GEPOL Surface-area 1233.6184 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05331916 1288.33365224 -2356.38697140 -4040.94166785 1684.55469645 -0.10058290 -2129.31628103 1061.26296188 2.00639837 70.000003232754 70.000003232754 140.000006465507 -70.147557092646 -6.264949266544 -76.412506359190 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 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